ABINIT 9.2.1 -instrng: 64 lines of input have been read from file aiida.in .Version 9.2.1 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu7.5 computer) .Copyright (C) 1998-2020 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Thu 25 Mar 2021. - ( at 10h07 ) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ === Build Information === Version : 9.2.1 Build target : x86_64_linux_gnu7.5 Build date : 20210324 === Compiler Suite === C compiler : gnu7.5 C++ compiler : gnu7.5 Fortran compiler : gnu7.5 CFLAGS : -g -O2 CXXFLAGS : -g -O2 FCFLAGS : -g -ffree-line-length-none FC_LDFLAGS : === Optimizations === Debug level : @abi_debug_flavor@ Optimization level : @abi_optim_flavor@ Architecture : unknown_unknown === Multicore === Parallel build : yes Parallel I/O : yes openMP support : GPU support : === Connectors / Fallbacks === LINALG flavor : netlib FFT flavor : goedecker HDF5 : yes NetCDF : yes NetCDF Fortran : yes LibXC : yes Wannier90 : no === Experimental features === Exports : GW double-precision : ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Default optimizations: -O2 Optimizations for 43_ptgroups: -O0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CPP options activated during the build: CC_GNU CXX_GNU FC_GNU HAVE_FC_ALLOCATABLE_DT... HAVE_FC_ASYNC HAVE_FC_BACKTRACE HAVE_FC_COMMAND_ARGUMENT HAVE_FC_COMMAND_LINE HAVE_FC_CONTIGUOUS HAVE_FC_CPUTIME HAVE_FC_EXIT HAVE_FC_FLUSH HAVE_FC_GAMMA HAVE_FC_GETENV HAVE_FC_IEEE_ARITHMETIC HAVE_FC_IEEE_EXCEPTIONS HAVE_FC_INT_QUAD HAVE_FC_IOMSG HAVE_FC_ISO_C_BINDING HAVE_FC_ISO_FORTRAN_2008 HAVE_FC_LONG_LINES HAVE_FC_MOVE_ALLOC HAVE_FC_ON_THE_FLY_SHAPE HAVE_FC_PRIVATE HAVE_FC_PROTECTED HAVE_FC_SHIFTLR HAVE_FC_STREAM_IO HAVE_FC_SYSTEM HAVE_FORTRAN2003 HAVE_HDF5 HAVE_HDF5_MPI HAVE_LIBPAW_ABINIT HAVE_LIBTETRA_ABINIT HAVE_LIBXC HAVE_MPI HAVE_MPI2 HAVE_MPI_IALLGATHER HAVE_MPI_IALLREDUCE HAVE_MPI_IALLTOALL HAVE_MPI_IALLTOALLV HAVE_MPI_IBCAST HAVE_MPI_IGATHERV HAVE_MPI_INTEGER16 HAVE_MPI_IO HAVE_MPI_TYPE_CREATE_S... HAVE_NETCDF HAVE_NETCDF_FORTRAN HAVE_NETCDF_FORTRAN_MPI HAVE_NETCDF_MPI HAVE_NUMPY HAVE_OS_LINUX HAVE_TIMER_ABINIT ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - input file -> aiida.in - output file -> aiida.abo - root for input files -> aiidai - root for output files -> aiidao --- !WARNING src_file: m_nctk.F90 src_line: 564 message: | Netcdf lib does not support MPI-IO and: NetCDF: Parallel operation on file opened for non-parallel access ... Asked to delete not existent file: __TMP_FILE__ --- !WARNING src_file: m_nctk.F90 src_line: 584 message: | The netcdf library does not support parallel IO, see message above Abinit won't be able to produce files in parallel e.g. when paral_kgb==1 is used. Action: install a netcdf4+HDF5 library with MPI-IO support. ... -instrng: 64 lines of input have been read from file aiida.in For atom type 1, psp file is ./pseudo/N.psp8 For atom type 2, psp file is ./pseudo/H.psp8 - inpspheads : Reading pseudopotential header in XML form from - ./pseudo/N.psp8 - inpspheads : Reading pseudopotential header in XML form from - ./pseudo/H.psp8 inpspheads: deduce mpsang = 2, n1xccc = 1. ======================================================= invars1m : enter jdtset= 0 symlatt: the Bravais lattice is cP (primitive cubic) xred is defined in input file ingeo: takes atomic coordinates from input array xred --- !WARNING src_file: m_ingeo.F90 src_line: 867 message: | The tolerance on symmetries = 1.000000E-05 is bigger than 1.0e-8. In order to avoid spurious effects, the atomic coordinates have been symmetrized before storing them in the dataset internal variable. So, do not be surprised by the fact that your input variables (xcart, xred, ...) do not correspond to the ones echoed by ABINIT, the latter being used to do the calculations. In order to avoid this symmetrization (e.g. for specific debugging/development), decrease tolsym to 1.0e-8 or lower. ... symlatt: the Bravais lattice is cP (primitive cubic) symlatt: the Bravais lattice is cP (primitive cubic) --- !COMMENT src_file: m_symfind.F90 src_line: 984 message: | The Bravais lattice determined only from the primitive vectors, bravais(1)= 7, is more symmetric than the real one, iholohedry= 3, obtained by taking into account the atomic positions. Start deforming the primitive vector set. ... symlatt: the Bravais lattice is tP (primitive tetragonal) --- !COMMENT src_file: m_symfind.F90 src_line: 993 message: | The Bravais lattice determined from modified primitive vectors, bravais(1)= 4, has a lower symmetry than before, but is still more symmetric than the real one, iholohedry= 3 obtained by taking into account the atomic positions. ... symlatt: the Bravais lattice is tP (primitive tetragonal) symlatt: the Bravais lattice is oP (primitive orthorhombic) symspgr: spgroup= 25 Pm m 2 (=C2v^1) invars2: read the value of fband= 2.00000000E+00 from input file. --- !COMMENT src_file: m_invars2.F90 src_line: 2397 message: | Found ionmov /= 0 without ntime in the input. ntime has been set automatically to 1000 ... getmpw sequential formula gave: 48650 ==================================================================================================== Searching for all possible proc distributions for this input with #CPUs<=2: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | npkpt| npfft| npband| bandpp| #MPI(proc)| WEIGHT| | 1<< 1| 1<< 2| 1<< 2| 1<< 12| 1<< 2| <= 2| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | 1| 1| 2| 6| 2| 1.735| | 1| 1| 2| 2| 2| 1.653| | 1| 1| 2| 1| 2| 1.531| | 1| 2| 1| 12| 2| 1.477| | 1| 2| 1| 6| 2| 1.455| | 1| 2| 1| 4| 2| 1.432| | 1| 2| 1| 2| 2| 1.364| | 1| 2| 1| 1| 2| 1.231| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Only the best possible choices for nproc are printed... >>> Possible (best) choices for the number of bands (nband) are: with: npfft=1 nband= 12 using 2 CPUs = 2 MPI x 1 threads (npband= 2) >>> The present nband value ( 12) seems to be the best choice! ==================================================================================================== getng is called for the coarse grid: For input ecut= 2.000000E+01 best grid ngfft= 120 120 120 max ecut= 2.211017E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 120 120 120 Augmented FFT divisions ................... 121 121 120 FFT algorithm ............................. 112 FFT cache size ............................ 16 getmpw: optimal value of mpw= 24381 getng is called for the fine grid: Using supplied coarse mesh as initial guess. For input ecut= 4.000000E+01 best grid ngfft= 162 162 162 max ecut= 4.029578E+01 ==== FFT mesh ==== FFT mesh divisions ........................ 162 162 162 Augmented FFT divisions ................... 163 163 162 FFT algorithm ............................. 112 FFT cache size ............................ 16 Symmetries : space group Pm m 2 (# 25); Bravais oP (primitive ortho.) getdim_nloc : deduce lmnmax = 8, lnmax = 4, lmnmaxso= 8, lnmaxso= 4. memory: analysis of memory needs ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 22 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 120 mpssoang = 2 mqgrid = 8071 natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2 occopt = 3 xclevel = 2 - mband = 12 mffmem = 1 mkmem = 1 mpw = 24381 nfft = 1728000 nkpt = 1 Pmy_natom= 2 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 162 nfftf = 4251528 ================================================================================ P This job should need less than 1385.952 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 4.466 Mbytes ; DEN or POT disk file : 32.439 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 210.9395 MBytes. memana : allocated an array of 210.940 Mbytes, for testing purposes. memana: allocated 1385.952Mbytes, for testing purposes. The job will continue. -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =112 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- These variables are accessible in NetCDF format (aiidao_OUT.nc) - iomode 1 acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 1.40067400E+01 1.00794000E+00 autoparal 1 bandpp 6 chksymbreak 0 densfor_pred 6 diemac 2.00000000E+00 ecut 2.00000000E+01 Hartree ecutsm 5.00000000E-01 Hartree - fftalg 112 ionmov 22 istwfk 2 ixc -101130 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 2.83458919E+04 P mkmem 1 natom 4 nband 12 ngfft 120 120 120 ngfftdg 162 162 162 nkpt 1 - npband 2 nstep 100 nsym 4 ntime 1000 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 3 optforces 1 paral_kgb 1 pawecutdg 4.00000000E+01 Hartree rprim 2.8345891869E+01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.8345891869E+01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.8345891869E+01 spgroup 25 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 toldff 5.00000000E-06 tsmear 8.00000000E-03 Hartree typat 1 2 2 2 useylm 1 wfoptalg 114 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -9.9999999613E-01 0.0000000000E+00 0.0000000000E+00 4.9999999731E-01 8.6602539672E-01 0.0000000000E+00 4.9999999731E-01 -8.6602539672E-01 0.0000000000E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -1.8897261256E+00 0.0000000000E+00 0.0000000000E+00 9.4486306137E-01 1.6365508239E+00 0.0000000000E+00 9.4486306137E-01 -1.6365508239E+00 0.0000000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -6.6666666700E-02 0.0000000000E+00 0.0000000000E+00 3.3333333300E-02 5.7735026700E-02 0.0000000000E+00 3.3333333300E-02 -5.7735026700E-02 0.0000000000E+00 znucl 7.00000 1.00000 ================================================================================ chkinp: Checking input parameters for consistency. --- !COMMENT src_file: m_chkinp.F90 src_line: 3879 message: | dipdip can be set to 0 in case of metals whereas dipdip 1 should be used in polar materials. ... DATA TYPE INFORMATION: REAL: Data type name: REAL(DP) Kind value: 8 Precision: 15 Smallest nonnegligible quantity relative to 1: 0.22204460E-015 Smallest positive number: 0.22250739E-307 Largest representable number: 0.17976931E+309 INTEGER: Data type name: INTEGER(default) Kind value: 4 Bit size: 32 Largest representable number: 2147483647 LOGICAL: Data type name: LOGICAL Kind value: 4 CHARACTER: Data type name: CHARACTER Kind value: 1 ==== OpenMP parallelism is OFF ==== ==== Using MPI-2 specifications ==== MPI-IO support is ON xmpi_tag_ub ................ 2147483647 xmpi_bsize_ch .............. 1 xmpi_bsize_int ............. 4 xmpi_bsize_sp .............. 4 xmpi_bsize_dp .............. 8 xmpi_bsize_spc ............. 8 xmpi_bsize_dpc ............. 16 xmpio_bsize_frm ............ 4 xmpi_address_kind .......... 8 xmpi_offset_kind ........... 8 MPI_WTICK .................. 1.0000000000000001E-009 ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 2, omp_nthreads: -1 (-1 if OMP is not activated) --- !COMMENT src_file: m_xgScalapack.F90 src_line: 236 message: | xgScalapack in auto mode ... getdim_nloc : deduce lmnmax = 8, lnmax = 4, lmnmaxso= 8, lnmaxso= 4. Perdew, Burke & Ernzerhof J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997) Perdew, Burke & Ernzerhof J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997) Unit cell volume ucvol= 2.2775629E+04 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 120 120 120 ecut(hartree)= 20.000 => boxcut(ratio)= 2.10286 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 162 162 162 ecut(hartree)= 40.000 => boxcut(ratio)= 2.00738 - pspini: atom type 1 psp file is ./pseudo/N.psp8 - pspatm: opening atomic psp file ./pseudo/N.psp8 - pspatm : Reading pseudopotential header in XML form from ./pseudo/N.psp8 Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.20000000 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 787 , AA= 0.19344E-02 BB= 0.13541E-01 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.00599851 mmax= 787 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 683 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential beta integral value: -0.338496E+01 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is ./pseudo/H.psp8 - pspatm: opening atomic psp file ./pseudo/H.psp8 - pspatm : Reading pseudopotential header in XML form from ./pseudo/H.psp8 Pseudopotential format is: paw10 basis_size (lnmax)= 3 (lmn_size= 5), orbitals= 0 0 1 Spheres core radius: rc_sph= 0.89889493 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.63034E-02 BB= 0.63034E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 0.79672474 mmax= 1500 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1280 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential beta integral value: -0.731806E-01 pspatm: atomic psp has been read and splines computed 2.64434584E+01 ecore*ucvol(ha*bohr**3) ==== Info on pseudopotentials ==== PAW calculation Number of pseudopotentials .. 2 Number of types of atoms .. 2 Scalar calculation (no spin-orbit term) Nonlocal part applied using real spherical harmonics Max number of non-local projectors over l and type 2 Highest angular momentum +1 ....... 2 Max number of (l,n) components .. 4 Max number of (l,m,n) components .. 8 Pseudo-Core Charge Info: Number of radial points for pseudo-core charge .. 1 XC core-correction treatment (optnlxccc) ........ 1 Radius for pseudo-core charge for each type ..... - Atom type 1 has pseudo-core radius .. 81.0530 - Atom type 2 has pseudo-core radius .. 80.0000 Info on the Q-grid used for form factors in spline form: Number of q-points for radial functions ffspl .. 5707 Number of q-points for vlspl ................... 8071 vloc is computed in Reciprocal Space XC functional for type 1 is -101130 XC functional for type 2 is -101130 wfconv: 12 bands initialized randomly with npw= 24381, for ikpt= 1 _setup2: Arith. and geom. avg. npw (full set) are 48761.000 48761.000 initro: for itypat= 1, take pseudo charge density from pp file initro: for itypat= 2, take pseudo charge density from pp file ================================================================================ === [ionmov=22] Limited-memory Broyden-Fletcher-Goldfard-Shanno method ================================================================================ --- Iteration: ( 1/1000) Internal Cycle: (1/1) -------------------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.88972612557153E+00 0.00000000000000E+00 0.00000000000000E+00 9.44863061368470E-01 1.63655082391512E+00 0.00000000000000E+00 9.44863061368470E-01 -1.63655082391512E+00 0.00000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -6.66666667000000E-02 0.00000000000000E+00 0.00000000000000E+00 3.33333333000000E-02 5.77350267000000E-02 0.00000000000000E+00 3.33333333000000E-02 -5.77350267000000E-02 0.00000000000000E+00 ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- FFT (fine) grid used in SCF cycle: getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 162 162 162 ecut(hartree)= 40.000 => boxcut(ratio)= 2.00738 --- !WARNING src_file: m_paw_tools.F90 src_line: 208 message: | PAW SPHERES ARE OVERLAPPING! There are 3 pairs of overlapping atoms. The maximum overlap percentage is obtained for the atoms 1 and 3. | Distance between atoms 1 and 3 is : 1.88973 | PAW radius of the sphere around atom 1 is: 1.20000 | PAW radius of the sphere around atom 3 is: 0.89889 | This leads to a (voluminal) overlap ratio of 2.24 % ... Overlap ratio seems to be acceptable (less than value of "pawovlp" input parameter): execution will continue. But be aware that results might be approximate, and even inaccurate (depending on your physical system) ! 1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL 1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL 1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 1968852 points and was set to xc_denpos = 1.00E-14. Lowest was -0.22E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.69450 2.19738 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.19738 6.89426 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.20846 -0.00000 0.00000 -0.78400 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.20718 0.00000 -0.00000 -0.77933 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.20846 0.00000 0.00000 -0.78401 -0.00000 -0.00000 -0.78400 -0.00000 0.00000 -3.10017 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.77933 0.00000 -0.00000 -3.08282 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.78401 0.00000 0.00000 -3.10018 ITER STEP NUMBER 1 vtorho: nnsclo_now = 2, note that nnsclo, dbl_nnsclo, istep= 0 0 1 newocc: new Fermi energy is -0.228871 (Ha), -6.227905 (eV) with nelect: 8.000000, after number of bisections: 20 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 5.9687E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.6417 0.0000 0.0000 Integrated= 7.7272E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.89472 -0.02782 -0.00135 0.00058 -0.00054 -0.00036 0.00065 0.00041 -0.02782 0.00041 0.00068 -0.00258 -0.00024 -0.00002 0.00003 0.00000 -0.00135 0.00068 2.05927 -0.01244 -0.00000 -0.07399 0.00419 0.00035 0.00058 -0.00258 -0.01244 2.32223 0.00031 -0.00141 -0.03669 0.00128 -0.00054 -0.00024 -0.00000 0.00031 2.06134 0.00003 -0.00050 -0.07410 -0.00036 -0.00002 -0.07399 -0.00141 0.00003 0.00266 -0.00012 -0.00001 0.00065 0.00003 0.00419 -0.03669 -0.00050 -0.00012 0.00059 -0.00000 0.00041 0.00000 0.00035 0.00128 -0.07410 -0.00001 -0.00000 0.00266 Atom # 2 10.74283 -4.38985 -0.00760 -0.03058 2.23109 -4.38985 1.83056 0.00484 0.02251 -0.92084 -0.00760 0.00484 0.06777 0.00103 -0.00001 -0.03058 0.02251 0.00103 0.13090 -0.00165 2.23109 -0.92084 -0.00001 -0.00165 0.46609 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.89472 -0.02782 0.00000 0.00000 -0.00054 0.00000 0.00000 0.00041 -0.02782 0.00041 0.00000 0.00000 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 2.05927 0.00000 0.00000 -0.07399 0.00000 0.00000 0.00000 0.00000 0.00000 2.32223 0.00000 0.00000 -0.03669 0.00000 -0.00054 -0.00024 0.00000 0.00000 2.06134 0.00000 0.00000 -0.07410 0.00000 0.00000 -0.07399 0.00000 0.00000 0.00266 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03669 0.00000 0.00000 0.00059 0.00000 0.00041 0.00000 0.00000 0.00000 -0.07410 0.00000 0.00000 0.00266 Atom # 2 10.74283 -4.38985 0.00000 0.00000 2.23109 -4.38985 1.83056 0.00000 0.00000 -0.92084 0.00000 0.00000 0.06777 0.00000 0.00000 0.00000 0.00000 0.00000 0.13090 0.00000 2.23109 -0.92084 0.00000 0.00000 0.46609 Total charge density [el/Bohr^3] Maximum= 7.5836E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.6420 0.0000 0.0000 Integrated= 8.0000E+00 1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL Computing residual forces using atomic densities taken from pseudos ETOT 1 -11.921986350571 -1.192E+01 1.613E-03 2.315E+01 2.573E+00 2.573E+00 scprqt: = -1.8706193E-02 hartree Simple mixing update: residual square of the potential: 2.0643753859527656E-006 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 1863897 points and was set to xc_denpos = 1.00E-14. Lowest was -0.21E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 11.71 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67058 2.11049 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 2.11049 6.58192 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00006 -0.00000 -0.00000 -0.18233 -0.00000 -0.00000 -0.67778 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.18126 0.00000 -0.00000 -0.67378 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.18233 -0.00000 0.00000 -0.67778 -0.00000 -0.00000 -0.67778 -0.00000 -0.00000 -2.66379 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.67378 0.00000 -0.00000 -2.64861 0.00000 -0.00002 -0.00006 -0.00000 0.00000 -0.67778 -0.00000 0.00000 -2.66377 ITER STEP NUMBER 2 vtorho: nnsclo_now = 2, note that nnsclo, dbl_nnsclo, istep= 0 0 2 newocc: new Fermi energy is -0.102316 (Ha), -2.784155 (eV) with nelect: 8.000000, after number of bisections: 40 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.2235E-01 at reduced coord. 0.9750 0.0000 0.0000 Minimum= 0.0000E+00 at reduced coord. 0.4083 0.0000 0.0000 Integrated= 7.8053E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.89569 -0.09254 -0.00000 -0.00000 -0.00023 0.00000 0.00000 0.00004 -0.09254 0.00452 0.00000 0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 1.75760 -0.00002 -0.00000 -0.10663 0.00000 0.00000 -0.00000 0.00000 -0.00002 1.89669 0.00001 0.00000 -0.07207 0.00000 -0.00023 0.00003 -0.00000 0.00001 1.75714 0.00000 0.00000 -0.10663 0.00000 -0.00000 -0.10663 0.00000 0.00000 0.00647 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.07207 0.00000 -0.00000 0.00274 -0.00000 0.00004 -0.00000 0.00000 0.00000 -0.10663 -0.00000 -0.00000 0.00647 Atom # 2 9.84501 -3.71254 -0.00000 0.00002 1.89705 -3.71254 1.44440 0.00000 -0.00001 -0.73160 -0.00000 0.00000 0.06587 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.15845 0.00000 1.89705 -0.73160 -0.00000 0.00000 0.37149 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.89569 -0.09254 0.00000 0.00000 -0.00023 0.00000 0.00000 0.00004 -0.09254 0.00452 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00000 1.75760 0.00000 0.00000 -0.10663 0.00000 0.00000 0.00000 0.00000 0.00000 1.89669 0.00000 0.00000 -0.07207 0.00000 -0.00023 0.00003 0.00000 0.00000 1.75714 0.00000 0.00000 -0.10663 0.00000 0.00000 -0.10663 0.00000 0.00000 0.00647 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07207 0.00000 0.00000 0.00274 0.00000 0.00004 -0.00000 0.00000 0.00000 -0.10663 0.00000 0.00000 0.00647 Atom # 2 9.84501 -3.71254 0.00000 0.00000 1.89705 -3.71254 1.44440 0.00000 0.00000 -0.73160 0.00000 0.00000 0.06587 0.00000 0.00000 0.00000 0.00000 0.00000 0.15845 0.00000 1.89705 -0.73160 0.00000 0.00000 0.37149 Total charge density [el/Bohr^3] Maximum= 5.1486E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.4136 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 2 -11.835376193802 8.661E-02 1.145E-03 1.220E+01 1.898E+00 6.744E-01 scprqt: = -1.9600476E-02 hartree Pulay update with 1 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.585 0.415 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 1876631 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 7.79 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67688 2.13421 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 2.13421 6.66953 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.19166 0.00000 0.00000 -0.71646 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19072 0.00000 0.00000 -0.71293 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19166 0.00000 0.00000 -0.71646 -0.00000 -0.00000 -0.71646 0.00000 0.00000 -2.82565 0.00000 0.00000 0.00000 0.00000 0.00000 -0.71293 0.00000 0.00000 -2.81220 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.71646 0.00000 0.00000 -2.82565 ITER STEP NUMBER 3 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 3 newocc: new Fermi energy is -0.128611 (Ha), -3.499694 (eV) with nelect: 8.000000, after number of bisections: 34 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8745E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7778E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.88466 -0.06573 0.00002 -0.00005 -0.00010 0.00000 0.00000 0.00003 -0.06573 0.00229 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 1.86300 0.00005 -0.00001 -0.09518 -0.00000 0.00000 -0.00005 0.00002 0.00005 2.04175 -0.00015 -0.00001 -0.05515 0.00000 -0.00010 -0.00000 -0.00001 -0.00015 1.86289 0.00000 0.00002 -0.09520 0.00000 0.00000 -0.09518 -0.00001 0.00000 0.00486 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.05515 0.00002 0.00000 0.00149 -0.00000 0.00003 -0.00000 0.00000 0.00000 -0.09520 -0.00000 -0.00000 0.00487 Atom # 2 10.48844 -4.12425 -0.00001 -0.00017 2.11502 -4.12425 1.66179 -0.00001 0.00008 -0.84536 -0.00001 -0.00001 0.07007 -0.00001 0.00001 -0.00017 0.00008 -0.00001 0.15664 0.00006 2.11502 -0.84536 0.00001 0.00006 0.43119 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.88466 -0.06573 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00003 -0.06573 0.00229 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.86300 0.00000 0.00000 -0.09518 0.00000 0.00000 0.00000 0.00000 0.00000 2.04175 0.00000 0.00000 -0.05515 0.00000 -0.00010 -0.00000 0.00000 0.00000 1.86289 0.00000 0.00000 -0.09520 0.00000 0.00000 -0.09518 0.00000 0.00000 0.00486 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05515 0.00000 0.00000 0.00149 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.09520 0.00000 0.00000 0.00487 Atom # 2 10.48844 -4.12425 0.00000 0.00000 2.11502 -4.12425 1.66179 0.00000 0.00000 -0.84536 0.00000 0.00000 0.07007 0.00000 0.00000 0.00000 0.00000 0.00000 0.15664 0.00000 2.11502 -0.84536 0.00000 0.00000 0.43119 Total charge density [el/Bohr^3] Maximum= 6.0857E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 3 -11.805591638803 2.978E-02 7.592E-05 4.292E-01 2.875E-01 9.619E-01 scprqt: = -1.9305988E-02 hartree Pulay update with 2 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.54 -0.365 -0.174 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 1883299 points and was set to xc_denpos = 1.00E-14. Lowest was -0.24E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.40 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67541 2.12934 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 2.12934 6.65338 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.19115 0.00000 0.00000 -0.71483 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.19025 -0.00000 0.00000 -0.71142 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.19115 0.00000 -0.00000 -0.71483 0.00000 0.00000 -0.71483 0.00000 0.00000 -2.82057 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.71142 -0.00000 0.00000 -2.80744 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.71483 0.00000 -0.00000 -2.82058 ITER STEP NUMBER 4 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 4 newocc: new Fermi energy is -0.114050 (Ha), -3.103461 (eV) with nelect: 8.000000, after number of bisections: 35 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8188E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7804E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.86287 -0.06179 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.06179 0.00205 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 1.84212 -0.00000 -0.00000 -0.09283 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 2.00070 -0.00000 -0.00000 -0.05293 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 1.84220 0.00000 -0.00000 -0.09283 -0.00000 -0.00000 -0.09283 -0.00000 0.00000 0.00468 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.05293 -0.00000 0.00000 0.00140 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.09283 0.00000 0.00000 0.00468 Atom # 2 10.72737 -4.25668 0.00000 0.00001 2.15414 -4.25668 1.72759 -0.00000 -0.00001 -0.86874 0.00000 -0.00000 0.07125 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.15790 -0.00000 2.15414 -0.86874 0.00000 -0.00000 0.43764 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.86287 -0.06179 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.06179 0.00205 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 1.84212 0.00000 0.00000 -0.09283 0.00000 0.00000 0.00000 0.00000 0.00000 2.00070 0.00000 0.00000 -0.05293 0.00000 -0.00001 -0.00001 0.00000 0.00000 1.84220 0.00000 0.00000 -0.09283 0.00000 0.00000 -0.09283 0.00000 0.00000 0.00468 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05293 0.00000 0.00000 0.00140 0.00000 0.00001 0.00000 0.00000 0.00000 -0.09283 0.00000 0.00000 0.00468 Atom # 2 10.72737 -4.25668 0.00000 0.00000 2.15414 -4.25668 1.72759 0.00000 0.00000 -0.86874 0.00000 0.00000 0.07125 0.00000 0.00000 0.00000 0.00000 0.00000 0.15790 0.00000 2.15414 -0.86874 0.00000 0.00000 0.43764 Total charge density [el/Bohr^3] Maximum= 6.0168E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3272 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 4 -11.804167502499 1.424E-03 4.534E-05 4.639E-02 5.537E-01 1.516E+00 scprqt: = -1.8834882E-02 hartree Pulay update with 3 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.938 0.847E-01 -0.420E-01 0.189E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 1915614 points and was set to xc_denpos = 1.00E-14. Lowest was -0.24E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.37 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67588 2.13102 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.13102 6.65939 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19163 0.00000 0.00000 -0.71674 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.19072 0.00000 0.00000 -0.71334 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19163 0.00000 0.00000 -0.71675 0.00000 0.00000 -0.71674 0.00000 0.00000 -2.82844 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.71334 0.00000 0.00000 -2.81532 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71675 0.00000 0.00000 -2.82845 ITER STEP NUMBER 5 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 5 newocc: new Fermi energy is -0.114535 (Ha), -3.116659 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8609E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7786E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.86258 -0.06033 0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 -0.06033 0.00195 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 1.84893 -0.00000 -0.00000 -0.09216 0.00000 0.00000 0.00000 -0.00000 -0.00000 2.00930 0.00000 0.00000 -0.05183 0.00000 -0.00003 -0.00001 -0.00000 0.00000 1.84893 0.00000 -0.00000 -0.09216 -0.00000 0.00000 -0.09216 0.00000 0.00000 0.00459 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.05183 -0.00000 -0.00000 0.00134 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09216 -0.00000 -0.00000 0.00459 Atom # 2 10.75101 -4.27283 -0.00000 0.00001 2.16507 -4.27283 1.73650 0.00000 -0.00001 -0.87430 -0.00000 0.00000 0.07144 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.15778 0.00000 2.16507 -0.87430 0.00000 0.00000 0.44100 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.86258 -0.06033 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.06033 0.00195 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84893 0.00000 0.00000 -0.09216 0.00000 0.00000 0.00000 0.00000 0.00000 2.00930 0.00000 0.00000 -0.05183 0.00000 -0.00003 -0.00001 0.00000 0.00000 1.84893 0.00000 0.00000 -0.09216 0.00000 0.00000 -0.09216 0.00000 0.00000 0.00459 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05183 0.00000 0.00000 0.00134 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09216 0.00000 0.00000 0.00459 Atom # 2 10.75101 -4.27283 0.00000 0.00000 2.16507 -4.27283 1.73650 0.00000 0.00000 -0.87430 0.00000 0.00000 0.07144 0.00000 0.00000 0.00000 0.00000 0.00000 0.15778 0.00000 2.16507 -0.87430 0.00000 0.00000 0.44100 Total charge density [el/Bohr^3] Maximum= 6.0751E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3272 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 5 -11.804176541876 -9.039E-06 1.526E-05 1.707E-03 1.672E+00 3.188E+00 scprqt: = -1.8359373E-02 hartree Pulay update with 4 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.74 -0.698 -0.513E-01 0.181E-01 -0.111E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 1972605 points and was set to xc_denpos = 1.00E-14. Lowest was -0.22E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.57 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67583 2.13084 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.13084 6.65873 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19156 0.00000 0.00000 -0.71648 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19065 0.00000 0.00000 -0.71308 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19156 0.00000 0.00000 -0.71648 0.00000 0.00000 -0.71648 0.00000 0.00000 -2.82740 0.00000 0.00000 0.00000 0.00000 0.00000 -0.71308 0.00000 0.00000 -2.81429 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71648 0.00000 0.00000 -2.82741 ITER STEP NUMBER 6 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 6 newocc: new Fermi energy is -0.111715 (Ha), -3.039932 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8609E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7786E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.86150 -0.06001 -0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 -0.06001 0.00193 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.84847 -0.00000 -0.00000 -0.09198 -0.00000 0.00000 0.00000 -0.00000 -0.00000 2.00703 0.00000 0.00000 -0.05154 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 1.84849 0.00000 0.00000 -0.09198 0.00000 -0.00000 -0.09198 0.00000 0.00000 0.00458 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.05154 0.00000 -0.00000 0.00132 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.09198 -0.00000 -0.00000 0.00458 Atom # 2 10.76828 -4.28237 -0.00000 0.00000 2.16860 -4.28237 1.74125 0.00000 -0.00000 -0.87624 -0.00000 0.00000 0.07152 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.15785 -0.00000 2.16860 -0.87624 -0.00000 -0.00000 0.44173 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.86150 -0.06001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.06001 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84847 0.00000 0.00000 -0.09198 0.00000 0.00000 0.00000 0.00000 0.00000 2.00703 0.00000 0.00000 -0.05154 0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84849 0.00000 0.00000 -0.09198 0.00000 0.00000 -0.09198 0.00000 0.00000 0.00458 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05154 0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09198 0.00000 0.00000 0.00458 Atom # 2 10.76828 -4.28237 0.00000 0.00000 2.16860 -4.28237 1.74125 0.00000 0.00000 -0.87624 0.00000 0.00000 0.07152 0.00000 0.00000 0.00000 0.00000 0.00000 0.15785 0.00000 2.16860 -0.87624 0.00000 0.00000 0.44173 Total charge density [el/Bohr^3] Maximum= 6.0757E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3272 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 6 -11.804267876821 -9.133E-05 1.373E-05 8.308E-05 5.014E+00 8.202E+00 scprqt: = -1.7651223E-02 hartree Pulay update with 5 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.40 -0.642 0.202 0.489E-01 -0.134E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 1996660 points and was set to xc_denpos = 1.00E-14. Lowest was -0.22E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.72 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67583 2.13085 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.13085 6.65878 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19156 0.00000 0.00000 -0.71647 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19065 0.00000 0.00000 -0.71308 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19156 0.00000 0.00000 -0.71648 0.00000 0.00000 -0.71647 0.00000 0.00000 -2.82738 0.00000 0.00000 0.00000 0.00000 0.00000 -0.71308 0.00000 0.00000 -2.81430 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71648 0.00000 0.00000 -2.82739 ITER STEP NUMBER 7 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 7 newocc: new Fermi energy is -0.111245 (Ha), -3.027125 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8620E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7786E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.86150 -0.05995 -0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 -0.05995 0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 1.84875 -0.00000 0.00000 -0.09195 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.00710 0.00000 0.00000 -0.05150 0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84876 -0.00000 -0.00000 -0.09195 0.00000 -0.00000 -0.09195 0.00000 -0.00000 0.00457 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.05150 -0.00000 -0.00000 0.00132 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76884 -4.28283 0.00000 0.00000 2.16879 -4.28283 1.74152 -0.00000 -0.00000 -0.87636 0.00000 -0.00000 0.07152 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.15780 0.00000 2.16879 -0.87636 0.00000 0.00000 0.44178 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.86150 -0.05995 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05995 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84875 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00000 0.00000 0.00000 2.00710 0.00000 0.00000 -0.05150 0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84876 0.00000 0.00000 -0.09195 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05150 0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76884 -4.28283 0.00000 0.00000 2.16879 -4.28283 1.74152 0.00000 0.00000 -0.87636 0.00000 0.00000 0.07152 0.00000 0.00000 0.00000 0.00000 0.00000 0.15780 0.00000 2.16879 -0.87636 0.00000 0.00000 0.44178 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 7 -11.804279044652 -1.117E-05 2.095E-05 4.192E-06 4.598E+00 3.604E+00 scprqt: = -1.7414879E-02 hartree Pulay update with 6 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.49 -0.582 0.141 -0.482E-01 -0.686E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2009287 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.59 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67583 2.13084 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.13084 6.65873 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.19065 0.00000 0.00000 -0.71305 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82727 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.71305 0.00000 0.00000 -2.81419 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82728 ITER STEP NUMBER 8 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 8 newocc: new Fermi energy is -0.111050 (Ha), -3.021814 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8619E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7786E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.86150 -0.05994 -0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 -0.05994 0.00193 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.84877 -0.00000 0.00000 -0.09195 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00697 0.00000 0.00000 -0.05149 -0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84879 -0.00000 -0.00000 -0.09195 0.00000 -0.00000 -0.09195 0.00000 -0.00000 0.00457 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.05149 -0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76889 -4.28287 -0.00000 -0.00000 2.16878 -4.28287 1.74155 0.00000 0.00000 -0.87636 -0.00000 0.00000 0.07152 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.15779 -0.00000 2.16878 -0.87636 0.00000 -0.00000 0.44178 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.86150 -0.05994 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84877 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00000 0.00000 0.00000 2.00697 0.00000 0.00000 -0.05149 0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84879 0.00000 0.00000 -0.09195 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05149 0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76889 -4.28287 0.00000 0.00000 2.16878 -4.28287 1.74155 0.00000 0.00000 -0.87636 0.00000 0.00000 0.07152 0.00000 0.00000 0.00000 0.00000 0.00000 0.15779 0.00000 2.16878 -0.87636 0.00000 0.00000 0.44178 Total charge density [el/Bohr^3] Maximum= 6.0771E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 8 -11.804281014775 -1.970E-06 1.033E-05 4.365E-07 3.378E+00 2.258E-01 scprqt: = -1.7301370E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.85 -1.16 0.332 -0.263E-01 0.610E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2014078 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.49 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67583 2.13084 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.13084 6.65874 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.19065 0.00000 0.00000 -0.71305 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82728 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.71305 0.00000 0.00000 -2.81420 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82729 ITER STEP NUMBER 9 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 9 newocc: new Fermi energy is -0.111040 (Ha), -3.021562 (eV) with nelect: 8.000000, after number of bisections: 35 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8620E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7786E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.86151 -0.05993 -0.00000 -0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05993 0.00193 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 1.84880 0.00000 0.00000 -0.09195 -0.00000 -0.00000 -0.00000 0.00000 0.00000 2.00695 0.00000 -0.00000 -0.05149 -0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84881 -0.00000 -0.00000 -0.09195 0.00000 0.00000 -0.09195 -0.00000 -0.00000 0.00457 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.05149 -0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76895 -4.28292 -0.00000 0.00000 2.16883 -4.28292 1.74158 0.00000 -0.00000 -0.87639 -0.00000 0.00000 0.07152 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.15778 -0.00000 2.16883 -0.87639 -0.00000 -0.00000 0.44180 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.86151 -0.05993 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05993 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00000 0.00000 0.00000 2.00695 0.00000 0.00000 -0.05149 0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84881 0.00000 0.00000 -0.09195 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05149 0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76895 -4.28292 0.00000 0.00000 2.16883 -4.28292 1.74158 0.00000 0.00000 -0.87639 0.00000 0.00000 0.07152 0.00000 0.00000 0.00000 0.00000 0.00000 0.15778 0.00000 2.16883 -0.87639 0.00000 0.00000 0.44180 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 9 -11.804281223764 -2.090E-07 2.042E-05 1.016E-08 3.637E-01 1.379E-01 scprqt: = -1.7266588E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.30 -0.425 0.153 -0.174E-01 -0.154E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015311 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.62 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67583 2.13084 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.13084 6.65874 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19065 0.00000 0.00000 -0.71305 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82728 0.00000 0.00000 0.00000 0.00000 0.00000 -0.71305 0.00000 0.00000 -2.81420 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82729 ITER STEP NUMBER 10 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 10 newocc: new Fermi energy is -0.111045 (Ha), -3.021676 (eV) with nelect: 8.000000, after number of bisections: 35 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8620E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7786E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.86151 -0.05994 -0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 -0.05994 0.00193 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 1.84880 0.00000 0.00000 -0.09195 -0.00000 0.00000 0.00000 -0.00000 0.00000 2.00694 0.00000 -0.00000 -0.05149 -0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84881 0.00000 -0.00000 -0.09195 0.00000 0.00000 -0.09195 -0.00000 0.00000 0.00457 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.05149 -0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.09195 -0.00000 0.00000 0.00457 Atom # 2 10.76894 -4.28292 -0.00000 0.00000 2.16883 -4.28292 1.74158 0.00000 -0.00000 -0.87639 -0.00000 0.00000 0.07152 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.15778 -0.00000 2.16883 -0.87639 -0.00000 -0.00000 0.44180 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00000 0.00000 0.00000 2.00694 0.00000 0.00000 -0.05149 0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84881 0.00000 0.00000 -0.09195 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05149 0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76894 -4.28292 0.00000 0.00000 2.16883 -4.28292 1.74158 0.00000 0.00000 -0.87639 0.00000 0.00000 0.07152 0.00000 0.00000 0.00000 0.00000 0.00000 0.15778 0.00000 2.16883 -0.87639 0.00000 0.00000 0.44180 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 10 -11.804281235053 -1.129E-08 9.989E-06 9.802E-10 6.948E-02 6.838E-02 scprqt: = -1.7261320E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.61 -0.783 0.264 -0.119 0.277E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015709 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.60 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67583 2.13084 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.13084 6.65874 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.19065 0.00000 0.00000 -0.71305 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82728 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.71305 0.00000 0.00000 -2.81420 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82729 ITER STEP NUMBER 11 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 11 newocc: new Fermi energy is -0.111049 (Ha), -3.021799 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8620E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7786E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.86151 -0.05994 -0.00000 -0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.84880 -0.00000 -0.00000 -0.09195 0.00000 0.00000 -0.00000 -0.00000 -0.00000 2.00694 -0.00000 0.00000 -0.05149 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 1.84882 0.00000 -0.00000 -0.09195 0.00000 -0.00000 -0.09195 0.00000 0.00000 0.00457 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.05149 -0.00000 -0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.09195 -0.00000 0.00000 0.00457 Atom # 2 10.76893 -4.28291 -0.00000 -0.00000 2.16883 -4.28291 1.74157 0.00000 0.00000 -0.87639 -0.00000 0.00000 0.07152 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.15778 0.00000 2.16883 -0.87639 -0.00000 0.00000 0.44180 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00000 0.00000 0.00000 2.00694 0.00000 0.00000 -0.05149 0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84882 0.00000 0.00000 -0.09195 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05149 0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76893 -4.28291 0.00000 0.00000 2.16883 -4.28291 1.74157 0.00000 0.00000 -0.87639 0.00000 0.00000 0.07152 0.00000 0.00000 0.00000 0.00000 0.00000 0.15778 0.00000 2.16883 -0.87639 0.00000 0.00000 0.44180 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 11 -11.804281237309 -2.256E-09 1.482E-05 6.419E-11 6.617E-02 2.211E-03 scprqt: = -1.7260855E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.41 -0.540 0.151 -0.299E-01 0.121E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015851 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.44 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67583 2.13084 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.13084 6.65874 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19065 0.00000 0.00000 -0.71305 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82728 0.00000 0.00000 0.00000 0.00000 0.00000 -0.71305 0.00000 0.00000 -2.81420 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82729 ITER STEP NUMBER 12 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 12 newocc: new Fermi energy is -0.111049 (Ha), -3.021809 (eV) with nelect: 8.000000, after number of bisections: 35 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8620E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7786E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00001 -0.05994 0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 1.84880 -0.00000 -0.00000 -0.09195 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.00694 -0.00000 -0.00000 -0.05149 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 1.84882 -0.00000 0.00000 -0.09195 0.00000 -0.00000 -0.09195 -0.00000 -0.00000 0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.05149 0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76893 -4.28291 0.00000 0.00000 2.16883 -4.28291 1.74157 -0.00000 -0.00000 -0.87639 0.00000 -0.00000 0.07152 0.00000 0.00000 0.00000 -0.00000 0.00000 0.15778 0.00000 2.16883 -0.87639 0.00000 0.00000 0.44180 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00000 0.00000 0.00000 2.00694 0.00000 0.00000 -0.05149 0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84882 0.00000 0.00000 -0.09195 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05149 0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76893 -4.28291 0.00000 0.00000 2.16883 -4.28291 1.74157 0.00000 0.00000 -0.87639 0.00000 0.00000 0.07152 0.00000 0.00000 0.00000 0.00000 0.00000 0.15778 0.00000 2.16883 -0.87639 0.00000 0.00000 0.44180 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 12 -11.804281237616 -3.074E-10 6.820E-06 4.717E-12 1.906E-03 3.687E-04 scprqt: = -1.7260547E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.12 -0.934E-01 -0.397E-01 0.125E-01 -0.139E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015889 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.38 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67583 2.13084 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.13084 6.65874 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.19065 0.00000 0.00000 -0.71305 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82728 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.71305 0.00000 0.00000 -2.81420 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82729 ITER STEP NUMBER 13 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 13 newocc: new Fermi energy is -0.111050 (Ha), -3.021813 (eV) with nelect: 8.000000, after number of bisections: 34 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8620E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7786E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 -0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.84880 0.00000 -0.00000 -0.09195 -0.00000 -0.00000 -0.00000 0.00000 0.00000 2.00694 -0.00000 -0.00000 -0.05149 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 1.84882 -0.00000 -0.00000 -0.09195 0.00000 0.00000 -0.09195 -0.00000 -0.00000 0.00457 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.05149 -0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76893 -4.28291 0.00000 -0.00000 2.16883 -4.28291 1.74157 -0.00000 0.00000 -0.87639 0.00000 -0.00000 0.07152 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.15778 0.00000 2.16883 -0.87639 0.00000 0.00000 0.44180 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00000 0.00000 0.00000 2.00694 0.00000 0.00000 -0.05149 0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84882 0.00000 0.00000 -0.09195 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05149 0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76893 -4.28291 0.00000 0.00000 2.16883 -4.28291 1.74157 0.00000 0.00000 -0.87639 0.00000 0.00000 0.07152 0.00000 0.00000 0.00000 0.00000 0.00000 0.15778 0.00000 2.16883 -0.87639 0.00000 0.00000 0.44180 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 13 -11.804281237596 2.076E-11 1.448E-05 7.231E-13 1.516E-03 1.820E-03 scprqt: = -1.7260431E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.72 -0.748 0.145E-01 0.233E-01 -0.616E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015897 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.44 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67583 2.13084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.13084 6.65874 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19155 -0.00000 0.00000 -0.71645 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19065 0.00000 -0.00000 -0.71305 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 -0.00000 -0.00000 -0.71645 -0.00000 0.00000 -2.82728 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.71305 0.00000 -0.00000 -2.81420 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82729 ITER STEP NUMBER 14 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 14 newocc: new Fermi energy is -0.111050 (Ha), -3.021814 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8620E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7786E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 -0.05994 0.00193 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 0.00000 -0.00000 -0.09195 0.00000 -0.00000 0.00000 -0.00000 0.00000 2.00694 0.00000 -0.00000 -0.05149 0.00000 -0.00003 -0.00000 -0.00000 0.00000 1.84882 -0.00000 -0.00000 -0.09195 0.00000 0.00000 -0.09195 -0.00000 -0.00000 0.00457 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.05149 -0.00000 0.00000 0.00132 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.09195 0.00000 -0.00000 0.00457 Atom # 2 10.76893 -4.28291 0.00000 -0.00000 2.16883 -4.28291 1.74157 -0.00000 0.00000 -0.87639 0.00000 -0.00000 0.07152 0.00000 0.00000 -0.00000 0.00000 0.00000 0.15778 -0.00000 2.16883 -0.87639 0.00000 -0.00000 0.44180 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00000 0.00000 0.00000 2.00694 0.00000 0.00000 -0.05149 0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84882 0.00000 0.00000 -0.09195 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05149 0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76893 -4.28291 0.00000 0.00000 2.16883 -4.28291 1.74157 0.00000 0.00000 -0.87639 0.00000 0.00000 0.07152 0.00000 0.00000 0.00000 0.00000 0.00000 0.15778 0.00000 2.16883 -0.87639 0.00000 0.00000 0.44180 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 14 -11.804281237610 -1.471E-11 6.389E-06 4.246E-14 1.749E-03 3.569E-03 scprqt: = -1.7260361E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.35 -0.500 0.146 0.669E-02 -0.256E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015909 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.45 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67583 2.13084 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13084 6.65874 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19155 0.00000 0.00000 -0.71645 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19065 0.00000 0.00000 -0.71305 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 -0.00000 -0.00000 -0.71645 0.00000 0.00000 -2.82728 0.00000 0.00000 0.00000 0.00000 0.00000 -0.71305 0.00000 0.00000 -2.81420 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82729 ITER STEP NUMBER 15 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 15 newocc: new Fermi energy is -0.111050 (Ha), -3.021816 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8620E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7786E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 -0.05994 0.00193 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 0.00000 -0.00000 -0.09195 -0.00000 -0.00000 0.00000 -0.00000 0.00000 2.00694 0.00000 -0.00000 -0.05149 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 1.84882 -0.00000 -0.00000 -0.09195 0.00000 0.00000 -0.09195 -0.00000 -0.00000 0.00457 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.05149 -0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.09195 -0.00000 0.00000 0.00457 Atom # 2 10.76893 -4.28291 -0.00000 -0.00000 2.16883 -4.28291 1.74157 0.00000 0.00000 -0.87639 -0.00000 0.00000 0.07152 0.00000 0.00000 -0.00000 0.00000 0.00000 0.15778 -0.00000 2.16883 -0.87639 0.00000 -0.00000 0.44180 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00000 0.00000 0.00000 2.00694 0.00000 0.00000 -0.05149 0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84882 0.00000 0.00000 -0.09195 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05149 0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76893 -4.28291 0.00000 0.00000 2.16883 -4.28291 1.74157 0.00000 0.00000 -0.87639 0.00000 0.00000 0.07152 0.00000 0.00000 0.00000 0.00000 0.00000 0.15778 0.00000 2.16883 -0.87639 0.00000 0.00000 0.44180 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 15 -11.804281237638 -2.778E-11 9.783E-06 5.324E-15 2.411E-04 3.810E-03 scprqt: = -1.7260356E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.52 -0.584 0.618E-01 0.536E-02 -0.419E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015905 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.43 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67583 2.13084 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13084 6.65874 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19155 -0.00000 0.00000 -0.71645 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.19065 -0.00000 -0.00000 -0.71305 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.19155 0.00000 -0.00000 -0.71645 -0.00000 -0.00000 -0.71645 -0.00000 0.00000 -2.82728 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.71305 -0.00000 -0.00000 -2.81420 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.71645 0.00000 -0.00000 -2.82729 ITER STEP NUMBER 16 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 16 newocc: new Fermi energy is -0.111050 (Ha), -3.021818 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8620E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7786E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00001 -0.05994 0.00193 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 0.00000 -0.00000 -0.09195 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 2.00694 -0.00000 -0.00000 -0.05149 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 1.84882 -0.00000 0.00000 -0.09195 0.00000 0.00000 -0.09195 -0.00000 -0.00000 0.00457 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.05149 0.00000 0.00000 0.00132 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.09195 -0.00000 -0.00000 0.00457 Atom # 2 10.76893 -4.28291 -0.00000 -0.00000 2.16883 -4.28291 1.74157 -0.00000 0.00000 -0.87639 -0.00000 -0.00000 0.07152 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.15778 0.00000 2.16883 -0.87639 0.00000 0.00000 0.44180 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00000 0.00000 0.00000 2.00694 0.00000 0.00000 -0.05149 0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84882 0.00000 0.00000 -0.09195 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05149 0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76893 -4.28291 0.00000 0.00000 2.16883 -4.28291 1.74157 0.00000 0.00000 -0.87639 0.00000 0.00000 0.07152 0.00000 0.00000 0.00000 0.00000 0.00000 0.15778 0.00000 2.16883 -0.87639 0.00000 0.00000 0.44180 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 16 -11.804281237624 1.383E-11 6.735E-06 4.762E-16 2.895E-05 3.839E-03 scprqt: = -1.7260352E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.00 0.212E-01 -0.343E-01 0.175E-01 -0.100E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015905 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.46 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67583 2.13084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.13084 6.65874 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19155 -0.00000 0.00000 -0.71645 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19065 0.00000 -0.00000 -0.71305 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 -0.00000 -0.00000 -0.71645 -0.00000 0.00000 -2.82728 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.71305 0.00000 -0.00000 -2.81420 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82729 ITER STEP NUMBER 17 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 17 newocc: new Fermi energy is -0.111050 (Ha), -3.021819 (eV) with nelect: 8.000000, after number of bisections: 33 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8620E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7786E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 -0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 -0.00000 -0.00000 -0.09195 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.00694 0.00000 -0.00000 -0.05149 0.00000 -0.00003 -0.00000 -0.00000 0.00000 1.84882 -0.00000 -0.00000 -0.09195 0.00000 0.00000 -0.09195 -0.00000 -0.00000 0.00457 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.05149 -0.00000 0.00000 0.00132 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.09195 -0.00000 -0.00000 0.00457 Atom # 2 10.76893 -4.28291 -0.00000 -0.00000 2.16883 -4.28291 1.74157 -0.00000 0.00000 -0.87639 -0.00000 -0.00000 0.07152 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.15778 0.00000 2.16883 -0.87639 0.00000 0.00000 0.44180 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00000 0.00000 0.00000 2.00694 0.00000 0.00000 -0.05149 0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84882 0.00000 0.00000 -0.09195 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05149 0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76893 -4.28291 0.00000 0.00000 2.16883 -4.28291 1.74157 0.00000 0.00000 -0.87639 0.00000 0.00000 0.07152 0.00000 0.00000 0.00000 0.00000 0.00000 0.15778 0.00000 2.16883 -0.87639 0.00000 0.00000 0.44180 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 17 -11.804281237632 -7.843E-12 5.766E-06 3.081E-16 1.328E-05 3.853E-03 scprqt: = -1.7260351E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.617 0.312 0.123 -0.705E-01 0.317E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015905 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.63 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67583 2.13084 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13084 6.65874 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19155 -0.00000 0.00000 -0.71645 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.19065 0.00000 -0.00000 -0.71305 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 -0.00000 -0.00000 -0.71645 -0.00000 0.00000 -2.82728 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.71305 0.00000 -0.00000 -2.81420 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82729 ITER STEP NUMBER 18 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 18 newocc: new Fermi energy is -0.111050 (Ha), -3.021820 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8620E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7786E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 -0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 -0.00000 -0.00000 -0.09195 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.00694 0.00000 -0.00000 -0.05149 0.00000 -0.00003 -0.00000 -0.00000 0.00000 1.84882 -0.00000 -0.00000 -0.09195 0.00000 0.00000 -0.09195 -0.00000 -0.00000 0.00457 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.05149 -0.00000 0.00000 0.00132 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.09195 -0.00000 -0.00000 0.00457 Atom # 2 10.76893 -4.28291 -0.00000 -0.00000 2.16883 -4.28291 1.74157 -0.00000 -0.00000 -0.87639 -0.00000 -0.00000 0.07152 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.15778 0.00000 2.16883 -0.87639 0.00000 0.00000 0.44180 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00000 0.00000 0.00000 2.00694 0.00000 0.00000 -0.05149 0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84882 0.00000 0.00000 -0.09195 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05149 0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76893 -4.28291 0.00000 0.00000 2.16883 -4.28291 1.74157 0.00000 0.00000 -0.87639 0.00000 0.00000 0.07152 0.00000 0.00000 0.00000 0.00000 0.00000 0.15778 0.00000 2.16883 -0.87639 0.00000 0.00000 0.44180 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 18 -11.804281237640 -8.264E-12 6.573E-06 1.725E-16 5.084E-06 3.847E-03 scprqt: = -1.7260351E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.91 -1.10 0.209 0.279E-01 -0.553E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015905 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.49 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67583 2.13084 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13084 6.65874 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19155 -0.00000 0.00000 -0.71645 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.19065 0.00000 -0.00000 -0.71305 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 -0.00000 -0.00000 -0.71645 -0.00000 0.00000 -2.82728 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.71305 0.00000 -0.00000 -2.81420 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82729 ITER STEP NUMBER 19 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 19 newocc: new Fermi energy is -0.111050 (Ha), -3.021822 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8620E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7786E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 -0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 -0.00000 -0.00000 -0.09195 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.00694 0.00000 0.00000 -0.05149 0.00000 -0.00003 -0.00000 -0.00000 0.00000 1.84882 -0.00000 -0.00000 -0.09195 0.00000 0.00000 -0.09195 0.00000 -0.00000 0.00457 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.05149 -0.00000 0.00000 0.00132 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.09195 -0.00000 -0.00000 0.00457 Atom # 2 10.76893 -4.28291 -0.00000 0.00000 2.16883 -4.28291 1.74157 -0.00000 0.00000 -0.87639 -0.00000 -0.00000 0.07152 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.15778 -0.00000 2.16883 -0.87639 0.00000 -0.00000 0.44180 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00000 0.00000 0.00000 2.00694 0.00000 0.00000 -0.05149 0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84882 0.00000 0.00000 -0.09195 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05149 0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76893 -4.28291 0.00000 0.00000 2.16883 -4.28291 1.74157 0.00000 0.00000 -0.87639 0.00000 0.00000 0.07152 0.00000 0.00000 0.00000 0.00000 0.00000 0.15778 0.00000 2.16883 -0.87639 0.00000 0.00000 0.44180 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 19 -11.804281237656 -1.585E-11 4.958E-06 1.027E-16 1.047E-05 3.837E-03 scprqt: = -1.7260351E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.542 1.41 -0.849 -0.921E-01 0.175E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015905 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.63 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67583 2.13084 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13084 6.65874 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19155 -0.00000 0.00000 -0.71645 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.19065 0.00000 -0.00000 -0.71305 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 -0.00000 -0.00000 -0.71645 -0.00000 0.00000 -2.82728 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.71305 0.00000 -0.00000 -2.81420 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82729 ITER STEP NUMBER 20 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 20 newocc: new Fermi energy is -0.111050 (Ha), -3.021823 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8620E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7786E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 -0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 -0.00000 -0.00000 -0.09195 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.00694 0.00000 -0.00000 -0.05149 0.00000 -0.00003 -0.00000 -0.00000 0.00000 1.84882 -0.00000 -0.00000 -0.09195 0.00000 0.00000 -0.09195 -0.00000 -0.00000 0.00457 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.05149 -0.00000 0.00000 0.00132 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.09195 -0.00000 -0.00000 0.00457 Atom # 2 10.76893 -4.28291 -0.00000 0.00000 2.16883 -4.28291 1.74157 -0.00000 0.00000 -0.87639 -0.00000 -0.00000 0.07152 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.15778 -0.00000 2.16883 -0.87639 0.00000 -0.00000 0.44180 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00000 0.00000 0.00000 2.00694 0.00000 0.00000 -0.05149 0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84882 0.00000 0.00000 -0.09195 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05149 0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76893 -4.28291 0.00000 0.00000 2.16883 -4.28291 1.74157 0.00000 0.00000 -0.87639 0.00000 0.00000 0.07152 0.00000 0.00000 0.00000 0.00000 0.00000 0.15778 0.00000 2.16883 -0.87639 0.00000 0.00000 0.44180 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 20 -11.804281237661 -4.350E-12 5.702E-06 1.276E-16 2.682E-06 3.834E-03 scprqt: = -1.7260351E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.561 0.531 0.742 -0.927 0.110 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015905 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.70 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67583 2.13084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.13084 6.65874 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19155 -0.00000 0.00000 -0.71645 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19065 0.00000 -0.00000 -0.71305 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 -0.00000 -0.00000 -0.71645 -0.00000 0.00000 -2.82728 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.71305 0.00000 -0.00000 -2.81420 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82729 ITER STEP NUMBER 21 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 21 newocc: new Fermi energy is -0.111050 (Ha), -3.021824 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8620E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7786E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 -0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 -0.00000 -0.00000 -0.09195 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.00694 0.00000 -0.00000 -0.05149 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 1.84882 -0.00000 -0.00000 -0.09195 0.00000 0.00000 -0.09195 -0.00000 -0.00000 0.00457 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.05149 -0.00000 0.00000 0.00132 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.09195 -0.00000 -0.00000 0.00457 Atom # 2 10.76893 -4.28291 -0.00000 -0.00000 2.16883 -4.28291 1.74157 -0.00000 0.00000 -0.87639 -0.00000 -0.00000 0.07152 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.15778 -0.00000 2.16883 -0.87639 0.00000 -0.00000 0.44180 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.86151 -0.05994 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00000 0.00000 0.00000 2.00694 0.00000 0.00000 -0.05149 0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84882 0.00000 0.00000 -0.09195 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05149 0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 2 10.76893 -4.28291 0.00000 0.00000 2.16883 -4.28291 1.74157 0.00000 0.00000 -0.87639 0.00000 0.00000 0.07152 0.00000 0.00000 0.00000 0.00000 0.00000 0.15778 0.00000 2.16883 -0.87639 0.00000 0.00000 0.44180 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 21 -11.804281237668 -7.800E-12 2.704E-06 1.612E-16 1.882E-06 3.832E-03 scprqt: = -1.7260351E-02 hartree At SCF step 21, forces are converged : for the second time, max diff in force= 1.882E-06 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.19153893E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.36645418E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.77354533E-07 sigma(2 1)= 0.00000000E+00 fftdatar_write: About to write data to: aiidao_TIM1_DEN with iomode: IO_MODE_FORTRAN IO operation completed. cpu: 0.09 [s] , wall: 0.09 [s] <<< TIME - Creating netcdf file WITHOUT MPI-IO support: aiidao_GSR.nc Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.20000 2.70013377 2 0.89889 0.47533211 3 0.89889 0.47999588 4 0.89889 0.47999588 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.221418568363395 Compensation charge over fine fft grid = 0.221430260541423 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.67583 2.13084 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.13084 6.65874 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19065 0.00000 0.00000 -0.71305 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19155 0.00000 0.00000 -0.71645 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82728 0.00000 0.00000 0.00000 0.00000 0.00000 -0.71305 0.00000 0.00000 -2.81420 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71645 0.00000 0.00000 -2.82729 Atom # 4 -0.01898 -0.02816 -0.00036 0.00000 0.00021 -0.02816 -0.04160 -0.00056 0.00000 0.00032 -0.00036 -0.00056 -0.00006 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00021 0.00032 0.00003 0.00000 -0.00003 Augmentation waves occupancies Rhoij: Atom # 1 1.86151 -0.05994 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.05994 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84880 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00000 0.00000 0.00000 2.00694 0.00000 0.00000 -0.05149 0.00000 -0.00003 -0.00000 0.00000 0.00000 1.84882 0.00000 0.00000 -0.09195 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05149 0.00000 0.00000 0.00132 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09195 0.00000 0.00000 0.00457 Atom # 4 10.76154 -4.27912 1.87709 0.00000 -1.08493 -4.27912 1.73979 -0.75836 0.00000 0.43838 1.87709 -0.75836 0.34909 0.00000 -0.16044 0.00000 0.00000 0.00000 0.15782 0.00000 -1.08493 0.43838 -0.16044 0.00000 0.16416 Write iteration in HIST netCDF file (also create it) ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.88972612557153E+00 0.00000000000000E+00 0.00000000000000E+00 9.44863061368470E-01 1.63655082391512E+00 0.00000000000000E+00 9.44863061368470E-01 -1.63655082391512E+00 0.00000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -6.66666667000000E-02 0.00000000000000E+00 0.00000000000000E+00 3.33333333000000E-02 5.77350267000000E-02 0.00000000000000E+00 3.33333333000000E-02 -5.77350267000000E-02 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.83242E-03 1.94396E-03 (free atoms) -4.53181475436859E-05 -0.00000000000000E+00 -0.00000000000000E+00 -3.83241705989761E-03 -0.00000000000000E+00 -0.00000000000000E+00 1.93886760372065E-03 3.40145608205576E-03 -0.00000000000000E+00 1.93886760372065E-03 -3.40145608205576E-03 -0.00000000000000E+00 Reduced forces (fred) 1.28458330999483E-03 0.00000000000000E+00 0.00000000000000E+00 1.08633279578302E-01 0.00000000000000E+00 0.00000000000000E+00 -5.49589314441482E-02 -9.64173063004655E-02 -0.00000000000000E+00 -5.49589314441482E-02 9.64173063004655E-02 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.18042812376684E+01 fconv : at Broyd/MD step 1, gradients have not converged yet. max grad (force/stress) = 3.8324E-03 > tolmxf= 5.0000E-05 ha/bohr (free atoms) EXIT: 1 1 mover: previous time step took 02:20 [minutes] --- Iteration: ( 2/1000) Internal Cycle: (1/1) -------------------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -4.53181475436859E-05 0.00000000000000E+00 0.00000000000000E+00 -1.89355854263143E+00 0.00000000000000E+00 0.00000000000000E+00 9.46801928972191E-01 1.63995227999718E+00 0.00000000000000E+00 9.46801928972191E-01 -1.63995227999718E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.59875539469646E-06 0.00000000000000E+00 0.00000000000000E+00 -6.68018685513849E-02 0.00000000000000E+00 0.00000000000000E+00 3.34017336033898E-02 5.78550249028340E-02 0.00000000000000E+00 3.34017336033898E-02 -5.78550249028340E-02 0.00000000000000E+00 ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- FFT (fine) grid used in SCF cycle: getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 162 162 162 ecut(hartree)= 40.000 => boxcut(ratio)= 2.00738 --- !WARNING src_file: m_paw_tools.F90 src_line: 208 message: | PAW SPHERES ARE OVERLAPPING! There are 3 pairs of overlapping atoms. The maximum overlap percentage is obtained for the atoms 1 and 2. | Distance between atoms 1 and 2 is : 1.89351 | PAW radius of the sphere around atom 1 is: 1.20000 | PAW radius of the sphere around atom 2 is: 0.89889 | This leads to a (voluminal) overlap ratio of 2.16 % ... Overlap ratio seems to be acceptable (less than value of "pawovlp" input parameter): execution will continue. But be aware that results might be approximate, and even inaccurate (depending on your physical system) ! Extrapolating rho(t+dt) using atomic densities taken from pseudos --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015395 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67578 2.13065 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13065 6.65805 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19147 -0.00000 -0.00000 -0.71615 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19059 0.00000 -0.00000 -0.71279 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19148 -0.00000 0.00000 -0.71615 -0.00000 -0.00000 -0.71615 -0.00000 -0.00000 -2.82607 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71279 0.00000 -0.00000 -2.81314 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.71615 -0.00000 0.00000 -2.82608 ITER STEP NUMBER 1 vtorho: nnsclo_now = 2, note that nnsclo, dbl_nnsclo, istep= 0 0 1 newocc: new Fermi energy is -0.110787 (Ha), -3.014673 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8565E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7793E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85961 -0.05986 -0.00000 0.00000 -0.00009 0.00000 -0.00000 0.00002 -0.05986 0.00193 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.84281 0.00000 0.00000 -0.09169 -0.00000 -0.00000 0.00000 -0.00000 0.00000 2.00486 0.00000 -0.00000 -0.05154 0.00000 -0.00009 -0.00000 0.00000 0.00000 1.84293 -0.00000 0.00000 -0.09169 0.00000 -0.00000 -0.09169 -0.00000 -0.00000 0.00456 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.05154 0.00000 0.00000 0.00133 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.09169 0.00000 -0.00000 0.00456 Atom # 2 10.72286 -4.26260 -0.00000 -0.00000 2.15284 -4.26260 1.73238 0.00000 0.00000 -0.86986 -0.00000 0.00000 0.07073 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.15641 -0.00000 2.15284 -0.86986 -0.00000 -0.00000 0.43744 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85961 -0.05986 0.00000 0.00000 -0.00009 0.00000 0.00000 0.00002 -0.05986 0.00193 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84281 0.00000 0.00000 -0.09169 0.00000 0.00000 0.00000 0.00000 0.00000 2.00486 0.00000 0.00000 -0.05154 0.00000 -0.00009 -0.00000 0.00000 0.00000 1.84293 0.00000 0.00000 -0.09169 0.00000 0.00000 -0.09169 0.00000 0.00000 0.00456 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05154 0.00000 0.00000 0.00133 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.09169 0.00000 0.00000 0.00456 Atom # 2 10.72286 -4.26260 0.00000 0.00000 2.15284 -4.26260 1.73238 0.00000 0.00000 -0.86986 0.00000 0.00000 0.07073 0.00000 0.00000 0.00000 0.00000 0.00000 0.15641 0.00000 2.15284 -0.86986 0.00000 0.00000 0.43744 Total charge density [el/Bohr^3] Maximum= 6.0687E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 1 -11.804317901477 -1.180E+01 1.537E-06 8.948E-04 3.872E-01 3.834E-01 scprqt: = -1.7270091E-02 hartree Simple mixing update: residual square of the potential: 8.4569963781473607E-011 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015791 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 12.63 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67589 2.13107 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.13107 6.65959 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19162 0.00000 -0.00000 -0.71674 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.19073 -0.00000 0.00000 -0.71338 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19162 -0.00000 -0.00000 -0.71675 0.00000 0.00000 -0.71674 0.00000 -0.00000 -2.82854 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.71338 -0.00000 0.00000 -2.81557 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71675 -0.00000 -0.00000 -2.82855 ITER STEP NUMBER 2 vtorho: nnsclo_now = 2, note that nnsclo, dbl_nnsclo, istep= 0 0 2 newocc: new Fermi energy is -0.111288 (Ha), -3.028297 (eV) with nelect: 8.000000, after number of bisections: 35 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8672E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7788E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85944 -0.05946 -0.00000 0.00000 -0.00008 0.00000 -0.00000 0.00002 -0.05946 0.00190 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.84454 -0.00000 -0.00000 -0.09150 -0.00000 -0.00000 0.00000 0.00000 -0.00000 2.00708 0.00000 -0.00000 -0.05126 0.00000 -0.00008 -0.00000 -0.00000 0.00000 1.84466 -0.00000 -0.00000 -0.09151 0.00000 -0.00000 -0.09150 -0.00000 -0.00000 0.00454 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.05126 -0.00000 0.00000 0.00131 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.09151 0.00000 -0.00000 0.00454 Atom # 2 10.72789 -4.26633 0.00000 -0.00000 2.15549 -4.26633 1.73451 -0.00000 0.00000 -0.87122 0.00000 -0.00000 0.07075 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.15631 0.00000 2.15549 -0.87122 0.00000 0.00000 0.43828 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85944 -0.05946 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05946 0.00190 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84454 0.00000 0.00000 -0.09150 0.00000 0.00000 0.00000 0.00000 0.00000 2.00708 0.00000 0.00000 -0.05126 0.00000 -0.00008 -0.00000 0.00000 0.00000 1.84466 0.00000 0.00000 -0.09151 0.00000 0.00000 -0.09150 0.00000 0.00000 0.00454 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05126 0.00000 0.00000 0.00131 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.09151 0.00000 0.00000 0.00454 Atom # 2 10.72789 -4.26633 0.00000 0.00000 2.15549 -4.26633 1.73451 0.00000 0.00000 -0.87122 0.00000 0.00000 0.07075 0.00000 0.00000 0.00000 0.00000 0.00000 0.15631 0.00000 2.15549 -0.87122 0.00000 0.00000 0.43828 Total charge density [el/Bohr^3] Maximum= 6.0836E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 2 -11.804317658620 2.429E-07 1.028E-06 3.746E-04 8.758E-02 2.958E-01 scprqt: = -1.7265315E-02 hartree Pulay update with 1 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.627 0.373 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015507 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 8.16 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67585 2.13090 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.13090 6.65895 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19155 -0.00000 -0.00000 -0.71648 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19066 -0.00000 -0.00000 -0.71311 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19155 -0.00000 -0.00000 -0.71648 0.00000 0.00000 -0.71648 -0.00000 -0.00000 -2.82743 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71311 -0.00000 -0.00000 -2.81445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71648 -0.00000 -0.00000 -2.82744 ITER STEP NUMBER 3 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 3 newocc: new Fermi energy is -0.111055 (Ha), -3.021947 (eV) with nelect: 8.000000, after number of bisections: 35 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8623E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7790E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85949 -0.05964 -0.00000 0.00000 -0.00008 -0.00000 0.00000 0.00002 -0.05964 0.00191 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 1.84381 -0.00000 -0.00000 -0.09159 0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00608 0.00000 0.00000 -0.05138 -0.00000 -0.00008 -0.00000 -0.00000 0.00000 1.84394 -0.00000 -0.00000 -0.09159 -0.00000 0.00000 -0.09159 0.00000 -0.00000 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.05138 -0.00000 -0.00000 0.00132 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.09159 0.00000 0.00000 0.00455 Atom # 2 10.72416 -4.26381 -0.00000 -0.00000 2.15414 -4.26381 1.73313 0.00000 0.00000 -0.87049 -0.00000 0.00000 0.07073 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.15632 -0.00000 2.15414 -0.87049 0.00000 -0.00000 0.43789 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85949 -0.05964 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05964 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84381 0.00000 0.00000 -0.09159 0.00000 0.00000 0.00000 0.00000 0.00000 2.00608 0.00000 0.00000 -0.05138 0.00000 -0.00008 -0.00000 0.00000 0.00000 1.84394 0.00000 0.00000 -0.09159 0.00000 0.00000 -0.09159 0.00000 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05138 0.00000 0.00000 0.00132 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.09159 0.00000 0.00000 0.00455 Atom # 2 10.72416 -4.26381 0.00000 0.00000 2.15414 -4.26381 1.73313 0.00000 0.00000 -0.87049 0.00000 0.00000 0.07073 0.00000 0.00000 0.00000 0.00000 0.00000 0.15632 0.00000 2.15414 -0.87049 0.00000 0.00000 0.43789 Total charge density [el/Bohr^3] Maximum= 6.0769E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 3 -11.804316471631 1.187E-06 2.081E-06 7.044E-06 1.572E-02 3.115E-01 scprqt: = -1.7267837E-02 hartree Pulay update with 2 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.29 -0.136 -0.158 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015513 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.73 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67585 2.13091 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13091 6.65899 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71649 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19066 -0.00000 -0.00000 -0.71312 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71649 -0.00000 -0.00000 -0.71649 -0.00000 -0.00000 -2.82748 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71312 -0.00000 -0.00000 -2.81448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71649 -0.00000 -0.00000 -2.82749 ITER STEP NUMBER 4 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 4 newocc: new Fermi energy is -0.111056 (Ha), -3.021977 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8625E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7790E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85950 -0.05963 -0.00000 -0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 1.84386 0.00000 -0.00000 -0.09158 -0.00000 0.00000 -0.00000 0.00000 0.00000 2.00610 -0.00000 -0.00000 -0.05137 -0.00000 -0.00008 -0.00000 -0.00000 -0.00000 1.84399 0.00000 0.00000 -0.09159 0.00000 -0.00000 -0.09158 -0.00000 0.00000 0.00455 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.05137 0.00000 0.00000 0.00132 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.09159 -0.00000 -0.00000 0.00455 Atom # 2 10.72383 -4.26364 0.00000 0.00000 2.15414 -4.26364 1.73304 -0.00000 -0.00000 -0.87048 0.00000 -0.00000 0.07072 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.15631 -0.00000 2.15414 -0.87048 -0.00000 -0.00000 0.43790 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84386 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00000 0.00000 0.00000 2.00610 0.00000 0.00000 -0.05137 0.00000 -0.00008 -0.00000 0.00000 0.00000 1.84399 0.00000 0.00000 -0.09159 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05137 0.00000 0.00000 0.00132 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.09159 0.00000 0.00000 0.00455 Atom # 2 10.72383 -4.26364 0.00000 0.00000 2.15414 -4.26364 1.73304 0.00000 0.00000 -0.87048 0.00000 0.00000 0.07072 0.00000 0.00000 0.00000 0.00000 0.00000 0.15631 0.00000 2.15414 -0.87048 0.00000 0.00000 0.43790 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 4 -11.804316700368 -2.287E-07 8.441E-07 6.421E-08 1.054E-01 2.061E-01 scprqt: = -1.7267449E-02 hartree Pulay update with 3 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.50 -0.658 0.792E-01 0.775E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015587 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.53 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67585 2.13091 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13091 6.65899 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 0.00000 -0.71649 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.19066 0.00000 -0.00000 -0.71312 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19156 0.00000 0.00000 -0.71649 -0.00000 -0.00000 -0.71649 -0.00000 0.00000 -2.82748 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.71312 0.00000 -0.00000 -2.81449 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71649 0.00000 0.00000 -2.82749 ITER STEP NUMBER 5 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 5 newocc: new Fermi energy is -0.111052 (Ha), -3.021873 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8625E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7790E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85950 -0.05963 -0.00000 0.00000 -0.00008 0.00000 -0.00000 0.00002 -0.05963 0.00191 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 1.84387 -0.00000 0.00000 -0.09158 0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00610 0.00000 0.00000 -0.05137 -0.00000 -0.00008 -0.00000 0.00000 0.00000 1.84399 -0.00000 -0.00000 -0.09159 0.00000 0.00000 -0.09158 0.00000 -0.00000 0.00455 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.05137 -0.00000 -0.00000 0.00132 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.09159 0.00000 0.00000 0.00455 Atom # 2 10.72386 -4.26366 -0.00000 -0.00000 2.15415 -4.26366 1.73306 0.00000 0.00000 -0.87048 -0.00000 0.00000 0.07072 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.15631 -0.00000 2.15415 -0.87048 0.00000 -0.00000 0.43791 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84387 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00000 0.00000 0.00000 2.00610 0.00000 0.00000 -0.05137 0.00000 -0.00008 -0.00000 0.00000 0.00000 1.84399 0.00000 0.00000 -0.09159 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05137 0.00000 0.00000 0.00132 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.09159 0.00000 0.00000 0.00455 Atom # 2 10.72386 -4.26366 0.00000 0.00000 2.15415 -4.26366 1.73306 0.00000 0.00000 -0.87048 0.00000 0.00000 0.07072 0.00000 0.00000 0.00000 0.00000 0.00000 0.15631 0.00000 2.15415 -0.87048 0.00000 0.00000 0.43791 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 5 -11.804316731629 -3.126E-08 1.236E-06 1.117E-09 1.162E-01 8.992E-02 scprqt: = -1.7266841E-02 hartree Pulay update with 4 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.43 -0.615 0.247 -0.304E-01 -0.295E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015635 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.70 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67585 2.13091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.13091 6.65899 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 0.00000 -0.71649 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19066 -0.00000 -0.00000 -0.71312 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.19156 0.00000 -0.00000 -0.71649 -0.00000 -0.00000 -0.71649 -0.00000 0.00000 -2.82748 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.71312 -0.00000 -0.00000 -2.81449 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.71649 0.00000 -0.00000 -2.82749 ITER STEP NUMBER 6 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 6 newocc: new Fermi energy is -0.111050 (Ha), -3.021821 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8625E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7790E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85950 -0.05963 -0.00000 -0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 1.84387 0.00000 -0.00000 -0.09158 -0.00000 -0.00000 -0.00000 0.00000 0.00000 2.00610 -0.00000 -0.00000 -0.05137 -0.00000 -0.00008 -0.00000 -0.00000 -0.00000 1.84399 -0.00000 0.00000 -0.09159 0.00000 -0.00000 -0.09158 -0.00000 -0.00000 0.00455 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.05137 0.00000 0.00000 0.00132 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.09159 0.00000 -0.00000 0.00455 Atom # 2 10.72385 -4.26366 0.00000 0.00000 2.15415 -4.26366 1.73306 -0.00000 -0.00000 -0.87048 0.00000 -0.00000 0.07072 0.00000 0.00000 0.00000 -0.00000 0.00000 0.15631 -0.00000 2.15415 -0.87048 0.00000 -0.00000 0.43791 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84387 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00000 0.00000 0.00000 2.00610 0.00000 0.00000 -0.05137 0.00000 -0.00008 -0.00000 0.00000 0.00000 1.84399 0.00000 0.00000 -0.09159 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05137 0.00000 0.00000 0.00132 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.09159 0.00000 0.00000 0.00455 Atom # 2 10.72385 -4.26366 0.00000 0.00000 2.15415 -4.26366 1.73306 0.00000 0.00000 -0.87048 0.00000 0.00000 0.07072 0.00000 0.00000 0.00000 0.00000 0.00000 0.15631 0.00000 2.15415 -0.87048 0.00000 0.00000 0.43791 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 6 -11.804316731481 1.482E-10 5.533E-07 9.984E-11 5.804E-02 3.188E-02 scprqt: = -1.7266451E-02 hartree Pulay update with 5 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.26 -0.277 0.169E-01 -0.486E-02 0.120E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015635 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.64 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67585 2.13091 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13091 6.65899 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 0.00000 -0.71649 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.19066 0.00000 -0.00000 -0.71312 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19156 0.00000 0.00000 -0.71649 -0.00000 -0.00000 -0.71649 -0.00000 0.00000 -2.82748 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.71312 0.00000 -0.00000 -2.81449 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71649 0.00000 0.00000 -2.82749 ITER STEP NUMBER 7 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 7 newocc: new Fermi energy is -0.111049 (Ha), -3.021806 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8625E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7790E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 0.00000 -0.00008 -0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 1.84387 0.00000 -0.00000 -0.09158 -0.00000 0.00000 0.00000 -0.00000 0.00000 2.00610 -0.00000 0.00000 -0.05137 -0.00000 -0.00008 -0.00000 -0.00000 -0.00000 1.84399 0.00000 0.00000 -0.09159 -0.00000 -0.00000 -0.09158 0.00000 0.00000 0.00455 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.05137 0.00000 0.00000 0.00132 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.09159 -0.00000 -0.00000 0.00455 Atom # 2 10.72386 -4.26366 -0.00000 0.00000 2.15415 -4.26366 1.73306 0.00000 -0.00000 -0.87048 -0.00000 0.00000 0.07072 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.15631 -0.00000 2.15415 -0.87048 0.00000 -0.00000 0.43791 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84387 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00000 0.00000 0.00000 2.00610 0.00000 0.00000 -0.05137 0.00000 -0.00008 -0.00000 0.00000 0.00000 1.84399 0.00000 0.00000 -0.09159 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05137 0.00000 0.00000 0.00132 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.09159 0.00000 0.00000 0.00455 Atom # 2 10.72386 -4.26366 0.00000 0.00000 2.15415 -4.26366 1.73306 0.00000 0.00000 -0.87048 0.00000 0.00000 0.07072 0.00000 0.00000 0.00000 0.00000 0.00000 0.15631 0.00000 2.15415 -0.87048 0.00000 0.00000 0.43791 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 7 -11.804316730864 6.166E-10 5.458E-07 6.136E-12 2.335E-02 8.532E-03 scprqt: = -1.7266276E-02 hartree Pulay update with 6 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.72 -0.865 0.142 0.240E-02 -0.247E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015651 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.72 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67585 2.13091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.13091 6.65899 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 0.00000 -0.71649 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19066 0.00000 -0.00000 -0.71312 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19156 0.00000 0.00000 -0.71649 -0.00000 -0.00000 -0.71649 -0.00000 0.00000 -2.82748 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.71312 0.00000 -0.00000 -2.81449 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71649 0.00000 0.00000 -2.82749 ITER STEP NUMBER 8 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 8 newocc: new Fermi energy is -0.111049 (Ha), -3.021800 (eV) with nelect: 8.000000, after number of bisections: 35 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8625E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7790E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 1.84387 0.00000 0.00000 -0.09158 0.00000 -0.00000 0.00000 0.00000 0.00000 2.00610 -0.00000 -0.00000 -0.05137 0.00000 -0.00008 -0.00000 0.00000 -0.00000 1.84399 -0.00000 0.00000 -0.09159 0.00000 -0.00000 -0.09158 -0.00000 -0.00000 0.00455 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.05137 0.00000 0.00000 0.00132 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.09159 0.00000 -0.00000 0.00455 Atom # 2 10.72386 -4.26366 0.00000 -0.00000 2.15415 -4.26366 1.73306 -0.00000 0.00000 -0.87048 0.00000 -0.00000 0.07072 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.15631 -0.00000 2.15415 -0.87048 0.00000 -0.00000 0.43791 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84387 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00000 0.00000 0.00000 2.00610 0.00000 0.00000 -0.05137 0.00000 -0.00008 -0.00000 0.00000 0.00000 1.84399 0.00000 0.00000 -0.09159 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05137 0.00000 0.00000 0.00132 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.09159 0.00000 0.00000 0.00455 Atom # 2 10.72386 -4.26366 0.00000 0.00000 2.15415 -4.26366 1.73306 0.00000 0.00000 -0.87048 0.00000 0.00000 0.07072 0.00000 0.00000 0.00000 0.00000 0.00000 0.15631 0.00000 2.15415 -0.87048 0.00000 0.00000 0.43791 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 8 -11.804316730908 -4.359E-11 3.731E-07 3.548E-13 9.661E-03 1.129E-03 scprqt: = -1.7266180E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.73 -1.24 0.616 -0.115 0.554E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015651 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.54 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67585 2.13091 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13091 6.65899 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 0.00000 -0.71649 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.19066 -0.00000 -0.00000 -0.71312 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.19156 0.00000 -0.00000 -0.71649 -0.00000 -0.00000 -0.71649 -0.00000 0.00000 -2.82748 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.71312 -0.00000 -0.00000 -2.81449 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.71649 0.00000 -0.00000 -2.82749 ITER STEP NUMBER 9 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 9 newocc: new Fermi energy is -0.111049 (Ha), -3.021800 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8625E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7790E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 -0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84387 0.00000 -0.00000 -0.09158 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 2.00610 0.00000 -0.00000 -0.05137 0.00000 -0.00008 -0.00000 -0.00000 0.00000 1.84399 -0.00000 0.00000 -0.09159 0.00000 0.00000 -0.09158 -0.00000 -0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.05137 0.00000 0.00000 0.00132 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.09159 0.00000 -0.00000 0.00455 Atom # 2 10.72386 -4.26366 0.00000 0.00000 2.15415 -4.26366 1.73306 -0.00000 -0.00000 -0.87048 0.00000 -0.00000 0.07072 0.00000 0.00000 0.00000 -0.00000 0.00000 0.15631 0.00000 2.15415 -0.87048 0.00000 0.00000 0.43791 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84387 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00000 0.00000 0.00000 2.00610 0.00000 0.00000 -0.05137 0.00000 -0.00008 -0.00000 0.00000 0.00000 1.84399 0.00000 0.00000 -0.09159 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05137 0.00000 0.00000 0.00132 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.09159 0.00000 0.00000 0.00455 Atom # 2 10.72386 -4.26366 0.00000 0.00000 2.15415 -4.26366 1.73306 0.00000 0.00000 -0.87048 0.00000 0.00000 0.07072 0.00000 0.00000 0.00000 0.00000 0.00000 0.15631 0.00000 2.15415 -0.87048 0.00000 0.00000 0.43791 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 9 -11.804316730928 -1.960E-11 3.375E-07 1.719E-14 9.909E-04 2.120E-03 scprqt: = -1.7266159E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.27 -0.363 0.161 -0.789E-01 0.149E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015655 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.56 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67585 2.13091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.13091 6.65899 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 0.00000 -0.71649 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19066 -0.00000 -0.00000 -0.71312 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.19156 0.00000 -0.00000 -0.71649 -0.00000 -0.00000 -0.71649 -0.00000 0.00000 -2.82748 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.71312 -0.00000 -0.00000 -2.81449 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.71649 0.00000 -0.00000 -2.82749 ITER STEP NUMBER 10 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 10 newocc: new Fermi energy is -0.111049 (Ha), -3.021800 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8625E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7790E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 0.00000 -0.00008 0.00000 -0.00000 0.00002 -0.05963 0.00191 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.84387 -0.00000 -0.00000 -0.09158 0.00000 0.00000 0.00000 0.00000 -0.00000 2.00610 0.00000 0.00000 -0.05137 0.00000 -0.00008 -0.00000 -0.00000 0.00000 1.84399 -0.00000 -0.00000 -0.09159 0.00000 0.00000 -0.09158 0.00000 -0.00000 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.05137 -0.00000 -0.00000 0.00132 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.09159 0.00000 -0.00000 0.00455 Atom # 2 10.72386 -4.26366 -0.00000 0.00000 2.15415 -4.26366 1.73306 -0.00000 -0.00000 -0.87048 -0.00000 -0.00000 0.07072 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.15631 0.00000 2.15415 -0.87048 0.00000 0.00000 0.43791 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84387 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00000 0.00000 0.00000 2.00610 0.00000 0.00000 -0.05137 0.00000 -0.00008 -0.00000 0.00000 0.00000 1.84399 0.00000 0.00000 -0.09159 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05137 0.00000 0.00000 0.00132 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.09159 0.00000 0.00000 0.00455 Atom # 2 10.72386 -4.26366 0.00000 0.00000 2.15415 -4.26366 1.73306 0.00000 0.00000 -0.87048 0.00000 0.00000 0.07072 0.00000 0.00000 0.00000 0.00000 0.00000 0.15631 0.00000 2.15415 -0.87048 0.00000 0.00000 0.43791 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 10 -11.804316730946 -1.876E-11 2.135E-07 2.355E-15 7.938E-05 2.040E-03 scprqt: = -1.7266155E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.42 -0.453 0.400E-01 -0.109E-01 0.593E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015651 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.61 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67585 2.13091 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13091 6.65899 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71649 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19066 -0.00000 -0.00000 -0.71312 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71649 -0.00000 -0.00000 -0.71649 -0.00000 -0.00000 -2.82748 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71312 -0.00000 -0.00000 -2.81449 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71649 -0.00000 -0.00000 -2.82749 ITER STEP NUMBER 11 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 11 newocc: new Fermi energy is -0.111049 (Ha), -3.021800 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8625E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7790E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 0.00000 -0.00008 0.00000 -0.00000 0.00002 -0.05963 0.00191 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84387 -0.00000 -0.00000 -0.09158 0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00610 -0.00000 -0.00000 -0.05137 0.00000 -0.00008 -0.00000 -0.00000 -0.00000 1.84399 -0.00000 -0.00000 -0.09159 0.00000 0.00000 -0.09158 -0.00000 -0.00000 0.00455 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.05137 -0.00000 -0.00000 0.00132 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.09159 0.00000 -0.00000 0.00455 Atom # 2 10.72386 -4.26366 -0.00000 0.00000 2.15415 -4.26366 1.73306 -0.00000 -0.00000 -0.87048 -0.00000 -0.00000 0.07072 0.00000 0.00000 0.00000 -0.00000 0.00000 0.15631 0.00000 2.15415 -0.87048 0.00000 0.00000 0.43791 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84387 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00000 0.00000 0.00000 2.00610 0.00000 0.00000 -0.05137 0.00000 -0.00008 -0.00000 0.00000 0.00000 1.84399 0.00000 0.00000 -0.09159 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05137 0.00000 0.00000 0.00132 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.09159 0.00000 0.00000 0.00455 Atom # 2 10.72386 -4.26366 0.00000 0.00000 2.15415 -4.26366 1.73306 0.00000 0.00000 -0.87048 0.00000 0.00000 0.07072 0.00000 0.00000 0.00000 0.00000 0.00000 0.15631 0.00000 2.15415 -0.87048 0.00000 0.00000 0.43791 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 11 -11.804316730941 5.738E-12 2.003E-07 3.036E-16 4.612E-05 1.994E-03 scprqt: = -1.7266154E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.21 -0.205 -0.147E-01 0.109E-01 -0.133E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015651 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.68 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67585 2.13091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.13091 6.65899 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71649 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19066 -0.00000 -0.00000 -0.71312 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71649 -0.00000 -0.00000 -0.71649 -0.00000 -0.00000 -2.82748 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71312 -0.00000 -0.00000 -2.81449 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71649 -0.00000 -0.00000 -2.82749 ITER STEP NUMBER 12 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 12 newocc: new Fermi energy is -0.111049 (Ha), -3.021800 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8625E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7790E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 -0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.84387 0.00000 -0.00000 -0.09158 -0.00000 0.00000 -0.00000 -0.00000 0.00000 2.00610 0.00000 0.00000 -0.05137 0.00000 -0.00008 -0.00000 -0.00000 0.00000 1.84399 -0.00000 0.00000 -0.09159 0.00000 0.00000 -0.09158 0.00000 -0.00000 0.00455 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.05137 0.00000 0.00000 0.00132 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.09159 -0.00000 -0.00000 0.00455 Atom # 2 10.72386 -4.26366 -0.00000 -0.00000 2.15415 -4.26366 1.73306 -0.00000 0.00000 -0.87048 -0.00000 -0.00000 0.07072 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.15631 0.00000 2.15415 -0.87048 0.00000 0.00000 0.43791 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84387 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00000 0.00000 0.00000 2.00610 0.00000 0.00000 -0.05137 0.00000 -0.00008 -0.00000 0.00000 0.00000 1.84399 0.00000 0.00000 -0.09159 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05137 0.00000 0.00000 0.00132 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.09159 0.00000 0.00000 0.00455 Atom # 2 10.72386 -4.26366 0.00000 0.00000 2.15415 -4.26366 1.73306 0.00000 0.00000 -0.87048 0.00000 0.00000 0.07072 0.00000 0.00000 0.00000 0.00000 0.00000 0.15631 0.00000 2.15415 -0.87048 0.00000 0.00000 0.43791 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 12 -11.804316730949 -8.288E-12 1.408E-07 8.377E-17 1.725E-05 1.977E-03 scprqt: = -1.7266154E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.689 0.474 -0.165 -0.351E-02 0.560E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015651 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.71 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67585 2.13091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.13091 6.65899 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71649 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19066 0.00000 -0.00000 -0.71312 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19156 -0.00000 0.00000 -0.71649 -0.00000 -0.00000 -0.71649 -0.00000 -0.00000 -2.82748 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71312 0.00000 -0.00000 -2.81449 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.71649 -0.00000 0.00000 -2.82749 ITER STEP NUMBER 13 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 13 newocc: new Fermi energy is -0.111049 (Ha), -3.021801 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8625E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7790E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84387 -0.00000 -0.00000 -0.09158 0.00000 0.00000 0.00000 -0.00000 -0.00000 2.00610 0.00000 0.00000 -0.05137 -0.00000 -0.00008 -0.00000 -0.00000 0.00000 1.84399 0.00000 -0.00000 -0.09159 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00455 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.05137 -0.00000 -0.00000 0.00132 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.09159 -0.00000 0.00000 0.00455 Atom # 2 10.72386 -4.26366 -0.00000 0.00000 2.15415 -4.26366 1.73306 -0.00000 -0.00000 -0.87048 -0.00000 -0.00000 0.07072 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.15631 -0.00000 2.15415 -0.87048 0.00000 -0.00000 0.43791 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84387 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00000 0.00000 0.00000 2.00610 0.00000 0.00000 -0.05137 0.00000 -0.00008 -0.00000 0.00000 0.00000 1.84399 0.00000 0.00000 -0.09159 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05137 0.00000 0.00000 0.00132 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.09159 0.00000 0.00000 0.00455 Atom # 2 10.72386 -4.26366 0.00000 0.00000 2.15415 -4.26366 1.73306 0.00000 0.00000 -0.87048 0.00000 0.00000 0.07072 0.00000 0.00000 0.00000 0.00000 0.00000 0.15631 0.00000 2.15415 -0.87048 0.00000 0.00000 0.43791 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 13 -11.804316730946 3.000E-12 1.545E-07 7.215E-17 6.629E-07 1.976E-03 scprqt: = -1.7266154E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.230 0.562 0.333 -0.133 0.504E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015651 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.65 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67585 2.13091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.13091 6.65899 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 0.00000 -0.00000 -0.71649 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19066 -0.00000 0.00000 -0.71312 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71649 -0.00000 -0.00000 -0.71649 0.00000 -0.00000 -2.82748 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.71312 -0.00000 0.00000 -2.81449 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71649 -0.00000 -0.00000 -2.82749 ITER STEP NUMBER 14 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 14 newocc: new Fermi energy is -0.111049 (Ha), -3.021801 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8625E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7790E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 -0.00000 -0.00008 0.00000 -0.00000 0.00002 -0.05963 0.00191 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.84387 0.00000 -0.00000 -0.09158 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 2.00610 0.00000 0.00000 -0.05137 -0.00000 -0.00008 -0.00000 -0.00000 0.00000 1.84399 -0.00000 -0.00000 -0.09159 0.00000 0.00000 -0.09158 0.00000 -0.00000 0.00455 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.05137 -0.00000 0.00000 0.00132 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.09159 0.00000 0.00000 0.00455 Atom # 2 10.72386 -4.26366 -0.00000 -0.00000 2.15415 -4.26366 1.73306 -0.00000 0.00000 -0.87048 -0.00000 -0.00000 0.07072 0.00000 0.00000 -0.00000 0.00000 0.00000 0.15631 0.00000 2.15415 -0.87048 0.00000 0.00000 0.43791 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85950 -0.05963 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84387 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00000 0.00000 0.00000 2.00610 0.00000 0.00000 -0.05137 0.00000 -0.00008 -0.00000 0.00000 0.00000 1.84399 0.00000 0.00000 -0.09159 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05137 0.00000 0.00000 0.00132 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.09159 0.00000 0.00000 0.00455 Atom # 2 10.72386 -4.26366 0.00000 0.00000 2.15415 -4.26366 1.73306 0.00000 0.00000 -0.87048 0.00000 0.00000 0.07072 0.00000 0.00000 0.00000 0.00000 0.00000 0.15631 0.00000 2.15415 -0.87048 0.00000 0.00000 0.43791 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 14 -11.804316730945 1.345E-12 8.162E-08 9.639E-18 8.246E-07 1.977E-03 scprqt: = -1.7266154E-02 hartree At SCF step 14, forces are converged : for the second time, max diff in force= 8.246E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.85311669E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.96614159E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.77234124E-07 sigma(2 1)= 0.00000000E+00 fftdatar_write: About to write data to: aiidao_TIM2_DEN with iomode: IO_MODE_FORTRAN IO operation completed. cpu: 0.09 [s] , wall: 0.09 [s] <<< TIME - Creating netcdf file WITHOUT MPI-IO support: aiidao_GSR.nc Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.20000 2.69713541 2 0.89889 0.47910850 3 0.89889 0.47979012 4 0.89889 0.47979012 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.220962745421951 Compensation charge over fine fft grid = 0.220974964720596 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.67585 2.13091 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.13091 6.65899 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19156 0.00000 0.00000 -0.71649 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19066 0.00000 0.00000 -0.71312 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19156 0.00000 0.00000 -0.71649 0.00000 0.00000 -0.71649 0.00000 0.00000 -2.82748 0.00000 0.00000 0.00000 0.00000 0.00000 -0.71312 0.00000 0.00000 -2.81449 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71649 0.00000 0.00000 -2.82749 Atom # 4 -0.01897 -0.02816 -0.00036 0.00000 0.00021 -0.02816 -0.04159 -0.00056 0.00000 0.00032 -0.00036 -0.00056 -0.00005 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00021 0.00032 0.00003 0.00000 -0.00002 Augmentation waves occupancies Rhoij: Atom # 1 1.85950 -0.05963 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00002 -0.05963 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.84387 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00000 0.00000 0.00000 2.00610 0.00000 0.00000 -0.05137 0.00000 -0.00008 -0.00000 0.00000 0.00000 1.84399 0.00000 0.00000 -0.09159 0.00000 0.00000 -0.09158 0.00000 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05137 0.00000 0.00000 0.00132 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.09159 0.00000 0.00000 0.00455 Atom # 4 10.71460 -4.25906 1.86385 0.00000 -1.07730 -4.25906 1.73090 -0.75303 0.00000 0.43531 1.86385 -0.75303 0.34585 0.00000 -0.15905 0.00000 0.00000 0.00000 0.15629 0.00000 -1.07730 0.43531 -0.15905 0.00000 0.16252 Write iteration in HIST netCDF file ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -4.53181475436859E-05 0.00000000000000E+00 0.00000000000000E+00 -1.89355854263143E+00 0.00000000000000E+00 0.00000000000000E+00 9.46801928972191E-01 1.63995227999718E+00 0.00000000000000E+00 9.46801928972191E-01 -1.63995227999718E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.59875539469646E-06 0.00000000000000E+00 0.00000000000000E+00 -6.68018685513849E-02 0.00000000000000E+00 0.00000000000000E+00 3.34017336033898E-02 5.78550249028340E-02 0.00000000000000E+00 3.34017336033898E-02 -5.78550249028340E-02 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.97720E-03 9.90021E-04 (free atoms) 3.60063437695332E-05 -5.42101086242752E-20 -0.00000000000000E+00 -1.97719522535420E-03 -5.42101086242752E-20 -0.00000000000000E+00 9.70594440792331E-04 1.72727987858410E-03 -0.00000000000000E+00 9.70594440792331E-04 -1.72727987858410E-03 -0.00000000000000E+00 Reduced forces (fred) -1.02063192710363E-03 1.53663387729213E-18 -0.00000000000000E+00 5.60453620625840E-02 1.53663387729213E-18 0.00000000000000E+00 -2.75123650677402E-02 -4.89612886665352E-02 -0.00000000000000E+00 -2.75123650677402E-02 4.89612886665352E-02 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.18043167309446E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.54933E-05 Relative =-3.00681E-06 fconv : at Broyd/MD step 2, gradients have not converged yet. max grad (force/stress) = 1.9772E-03 > tolmxf= 5.0000E-05 ha/bohr (free atoms) EXIT: 1 1 mover: previous time step took 01:37 [minutes] --- Iteration: ( 3/1000) Internal Cycle: (1/1) -------------------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.52768213736640E-04 -4.78851404089883E-19 0.00000000000000E+00 -1.89764478455424E+00 -4.78851404089883E-19 0.00000000000000E+00 9.48746006752955E-01 1.64346459663144E+00 0.00000000000000E+00 9.48746006752955E-01 -1.64346459663144E+00 0.00000000000000E+00 Reduced coordinates (xred) 5.38943048398336E-06 -1.68931500302100E-20 0.00000000000000E+00 -6.69460249583039E-02 -1.68931500302100E-20 0.00000000000000E+00 3.34703177139100E-02 5.79789340975224E-02 0.00000000000000E+00 3.34703177139100E-02 -5.79789340975224E-02 0.00000000000000E+00 ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- FFT (fine) grid used in SCF cycle: getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 162 162 162 ecut(hartree)= 40.000 => boxcut(ratio)= 2.00738 --- !WARNING src_file: m_paw_tools.F90 src_line: 208 message: | PAW SPHERES ARE OVERLAPPING! There are 3 pairs of overlapping atoms. The maximum overlap percentage is obtained for the atoms 1 and 3. | Distance between atoms 1 and 3 is : 1.89758 | PAW radius of the sphere around atom 1 is: 1.20000 | PAW radius of the sphere around atom 3 is: 0.89889 | This leads to a (voluminal) overlap ratio of 2.08 % ... Overlap ratio seems to be acceptable (less than value of "pawovlp" input parameter): execution will continue. But be aware that results might be approximate, and even inaccurate (depending on your physical system) ! Extrapolating rho(t+dt) using atomic densities taken from pseudos --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015417 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 2.13099 6.65926 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.19157 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19068 0.00000 -0.00000 -0.71319 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.19157 -0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71319 0.00000 -0.00000 -2.81479 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82770 ITER STEP NUMBER 1 vtorho: nnsclo_now = 2, note that nnsclo, dbl_nnsclo, istep= 0 0 1 newocc: new Fermi energy is -0.111051 (Ha), -3.021854 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00006 -0.00000 -0.00000 0.00000 -0.05931 0.00189 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 1.83898 -0.00000 0.00000 -0.09122 0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00524 0.00000 0.00000 -0.05125 -0.00000 0.00006 -0.00001 0.00000 0.00000 1.83881 -0.00000 -0.00000 -0.09120 -0.00000 0.00000 -0.09122 0.00000 -0.00000 0.00453 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.05125 -0.00000 -0.00000 0.00131 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67369 -4.24229 -0.00000 -0.00000 2.13763 -4.24229 1.72361 0.00000 0.00000 -0.86384 -0.00000 0.00000 0.06983 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.15466 -0.00000 2.13763 -0.86384 -0.00000 -0.00000 0.43351 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 -0.05931 0.00189 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 1.83898 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00000 0.00000 0.00000 2.00524 0.00000 0.00000 -0.05125 0.00000 0.00006 -0.00001 0.00000 0.00000 1.83881 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00453 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67369 -4.24229 0.00000 0.00000 2.13763 -4.24229 1.72361 0.00000 0.00000 -0.86384 0.00000 0.00000 0.06983 0.00000 0.00000 0.00000 0.00000 0.00000 0.15466 0.00000 2.13763 -0.86384 0.00000 0.00000 0.43351 Total charge density [el/Bohr^3] Maximum= 6.0773E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 1 -11.804330182948 -1.180E+01 4.662E-08 1.732E-06 8.018E-03 7.881E-03 scprqt: = -1.7272212E-02 hartree Simple mixing update: residual square of the potential: 1.7343559560746554E-013 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015417 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 12.27 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13098 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.13098 6.65926 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19156 0.00000 -0.00000 -0.71653 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.19068 0.00000 0.00000 -0.71318 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19156 -0.00000 0.00000 -0.71653 0.00000 0.00000 -0.71653 0.00000 -0.00000 -2.82768 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.71318 0.00000 0.00000 -2.81477 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82768 ITER STEP NUMBER 2 vtorho: nnsclo_now = 2, note that nnsclo, dbl_nnsclo, istep= 0 0 2 newocc: new Fermi energy is -0.111048 (Ha), -3.021766 (eV) with nelect: 8.000000, after number of bisections: 32 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 -0.00000 0.00004 -0.00000 0.00000 0.00001 -0.05931 0.00189 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 1.83898 -0.00000 -0.00000 -0.09122 0.00000 0.00000 -0.00000 0.00000 -0.00000 2.00523 0.00000 -0.00000 -0.05126 0.00000 0.00004 -0.00001 -0.00000 0.00000 1.83878 0.00000 -0.00000 -0.09120 -0.00000 0.00000 -0.09122 -0.00000 0.00000 0.00453 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.05126 -0.00000 -0.00000 0.00131 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.09120 -0.00000 -0.00000 0.00452 Atom # 2 10.67337 -4.24208 -0.00000 -0.00000 2.13758 -4.24208 1.72351 0.00000 0.00000 -0.86380 -0.00000 0.00000 0.06983 0.00000 0.00000 -0.00000 0.00000 0.00000 0.15467 -0.00000 2.13758 -0.86380 0.00000 -0.00000 0.43350 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 1.83898 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00000 0.00000 0.00000 2.00523 0.00000 0.00000 -0.05126 0.00000 0.00004 -0.00001 0.00000 0.00000 1.83878 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00453 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05126 0.00000 0.00000 0.00131 0.00000 0.00001 0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67337 -4.24208 0.00000 0.00000 2.13758 -4.24208 1.72351 0.00000 0.00000 -0.86380 0.00000 0.00000 0.06983 0.00000 0.00000 0.00000 0.00000 0.00000 0.15467 0.00000 2.13758 -0.86380 0.00000 0.00000 0.43350 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 2 -11.804330171367 1.158E-08 3.797E-08 8.215E-08 4.070E-03 8.035E-03 scprqt: = -1.7272218E-02 hartree Pulay update with 1 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.14 -0.141 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015421 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 8.19 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13099 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19157 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19068 0.00000 -0.00000 -0.71319 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19157 -0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71319 0.00000 -0.00000 -2.81479 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82770 ITER STEP NUMBER 3 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 3 newocc: new Fermi energy is -0.111051 (Ha), -3.021845 (eV) with nelect: 8.000000, after number of bisections: 31 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 -0.00000 0.00000 0.00001 -0.05931 0.00189 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 1.83899 0.00000 -0.00000 -0.09122 0.00000 0.00000 0.00000 -0.00000 0.00000 2.00524 -0.00000 -0.00000 -0.05125 -0.00000 0.00004 -0.00000 -0.00000 -0.00000 1.83879 -0.00000 -0.00000 -0.09120 -0.00000 0.00000 -0.09122 -0.00000 -0.00000 0.00453 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.05125 -0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.09120 -0.00000 0.00000 0.00452 Atom # 2 10.67340 -4.24211 0.00000 0.00000 2.13758 -4.24211 1.72352 -0.00000 -0.00000 -0.86381 0.00000 -0.00000 0.06983 0.00000 0.00000 0.00000 -0.00000 0.00000 0.15467 0.00000 2.13758 -0.86381 0.00000 0.00000 0.43350 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83899 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00000 0.00000 0.00000 2.00524 0.00000 0.00000 -0.05125 0.00000 0.00004 -0.00000 0.00000 0.00000 1.83879 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00453 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67340 -4.24211 0.00000 0.00000 2.13758 -4.24211 1.72352 0.00000 0.00000 -0.86381 0.00000 0.00000 0.06983 0.00000 0.00000 0.00000 0.00000 0.00000 0.15467 0.00000 2.13758 -0.86381 0.00000 0.00000 0.43350 Total charge density [el/Bohr^3] Maximum= 6.0773E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 3 -11.804330171520 -1.526E-10 5.046E-08 1.737E-08 3.487E-03 4.867E-03 scprqt: = -1.7272179E-02 hartree Pulay update with 2 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.758 0.317 -0.745E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015425 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.59 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13098 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13098 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19068 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19156 -0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82768 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -2.81478 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82769 ITER STEP NUMBER 4 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 4 newocc: new Fermi energy is -0.111049 (Ha), -3.021800 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85743 -0.05931 -0.00000 -0.00000 0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 1.83898 -0.00000 0.00000 -0.09122 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.00523 0.00000 0.00000 -0.05126 -0.00000 0.00004 -0.00000 0.00000 0.00000 1.83879 -0.00000 -0.00000 -0.09120 0.00000 -0.00000 -0.09122 0.00000 -0.00000 0.00453 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.05126 -0.00000 -0.00000 0.00131 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67338 -4.24209 -0.00000 -0.00000 2.13757 -4.24209 1.72351 0.00000 0.00000 -0.86380 -0.00000 0.00000 0.06983 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.15467 -0.00000 2.13757 -0.86380 -0.00000 -0.00000 0.43350 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83898 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00000 0.00000 0.00000 2.00523 0.00000 0.00000 -0.05126 0.00000 0.00004 -0.00000 0.00000 0.00000 1.83879 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00453 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05126 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67338 -4.24209 0.00000 0.00000 2.13757 -4.24209 1.72351 0.00000 0.00000 -0.86380 0.00000 0.00000 0.06983 0.00000 0.00000 0.00000 0.00000 0.00000 0.15467 0.00000 2.13757 -0.86380 0.00000 0.00000 0.43350 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 4 -11.804330169824 1.696E-09 2.284E-08 9.967E-10 1.492E-03 3.375E-03 scprqt: = -1.7272194E-02 hartree Pulay update with 3 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.03 0.806E-01 -0.116 0.841E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015425 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.56 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.13098 6.65926 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19068 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19156 -0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71318 0.00000 -0.00000 -2.81478 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82769 ITER STEP NUMBER 5 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 5 newocc: new Fermi energy is -0.111049 (Ha), -3.021809 (eV) with nelect: 8.000000, after number of bisections: 34 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85743 -0.05931 -0.00000 -0.00000 0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 1.83899 0.00000 -0.00000 -0.09122 -0.00000 0.00000 -0.00000 0.00000 0.00000 2.00523 -0.00000 -0.00000 -0.05126 0.00000 0.00004 -0.00000 -0.00000 -0.00000 1.83879 0.00000 -0.00000 -0.09120 0.00000 -0.00000 -0.09122 -0.00000 0.00000 0.00453 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.05126 -0.00000 0.00000 0.00131 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 -0.00000 -0.00000 0.00452 Atom # 2 10.67338 -4.24209 -0.00000 0.00000 2.13757 -4.24209 1.72351 0.00000 -0.00000 -0.86380 -0.00000 0.00000 0.06983 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.15467 0.00000 2.13757 -0.86380 0.00000 0.00000 0.43350 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83899 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00000 0.00000 0.00000 2.00523 0.00000 0.00000 -0.05126 0.00000 0.00004 -0.00000 0.00000 0.00000 1.83879 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00453 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05126 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67338 -4.24209 0.00000 0.00000 2.13757 -4.24209 1.72351 0.00000 0.00000 -0.86380 0.00000 0.00000 0.06983 0.00000 0.00000 0.00000 0.00000 0.00000 0.15467 0.00000 2.13757 -0.86380 0.00000 0.00000 0.43350 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 5 -11.804330169710 1.138E-10 3.266E-08 7.509E-12 1.446E-03 1.929E-03 scprqt: = -1.7272190E-02 hartree Pulay update with 4 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.42 -0.421 -0.388E-01 0.465E-01 -0.361E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015425 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.66 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13098 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13098 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 0.00000 -0.00000 -0.71653 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.19068 0.00000 0.00000 -0.71318 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19156 -0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 0.00000 -0.00000 -2.82769 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.71318 0.00000 0.00000 -2.81478 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82769 ITER STEP NUMBER 6 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 6 newocc: new Fermi energy is -0.111049 (Ha), -3.021809 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85743 -0.05931 -0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 1.83899 0.00000 -0.00000 -0.09122 0.00000 0.00000 0.00000 -0.00000 0.00000 2.00523 -0.00000 0.00000 -0.05126 -0.00000 0.00004 -0.00000 -0.00000 -0.00000 1.83879 0.00000 0.00000 -0.09120 0.00000 -0.00000 -0.09122 0.00000 0.00000 0.00453 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.05126 0.00000 -0.00000 0.00131 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.09120 -0.00000 -0.00000 0.00452 Atom # 2 10.67338 -4.24209 0.00000 -0.00000 2.13757 -4.24209 1.72351 -0.00000 0.00000 -0.86380 0.00000 -0.00000 0.06983 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.15467 -0.00000 2.13757 -0.86380 0.00000 -0.00000 0.43350 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83899 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00000 0.00000 0.00000 2.00523 0.00000 0.00000 -0.05126 0.00000 0.00004 -0.00000 0.00000 0.00000 1.83879 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00453 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05126 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67338 -4.24209 0.00000 0.00000 2.13757 -4.24209 1.72351 0.00000 0.00000 -0.86380 0.00000 0.00000 0.06983 0.00000 0.00000 0.00000 0.00000 0.00000 0.15467 0.00000 2.13757 -0.86380 0.00000 0.00000 0.43350 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 6 -11.804330169629 8.090E-11 1.382E-08 3.596E-13 1.032E-03 9.408E-04 scprqt: = -1.7272189E-02 hartree Pulay update with 5 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.70 -0.991 0.295 0.258E-01 -0.329E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015425 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.62 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13098 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13098 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 0.00000 -0.00000 -0.71653 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.19068 0.00000 0.00000 -0.71318 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19156 -0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 0.00000 -0.00000 -2.82769 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.71318 0.00000 0.00000 -2.81478 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82769 ITER STEP NUMBER 7 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 7 newocc: new Fermi energy is -0.111049 (Ha), -3.021809 (eV) with nelect: 8.000000, after number of bisections: 34 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 0.00000 -0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 1.83899 0.00000 -0.00000 -0.09122 -0.00000 0.00000 0.00000 0.00000 0.00000 2.00523 -0.00000 0.00000 -0.05126 0.00000 0.00004 -0.00000 -0.00000 -0.00000 1.83879 0.00000 -0.00000 -0.09120 0.00000 -0.00000 -0.09122 0.00000 0.00000 0.00453 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.05126 -0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 -0.00000 0.00000 0.00452 Atom # 2 10.67338 -4.24209 0.00000 0.00000 2.13757 -4.24209 1.72351 -0.00000 -0.00000 -0.86380 0.00000 -0.00000 0.06983 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.15467 0.00000 2.13757 -0.86380 0.00000 0.00000 0.43350 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83899 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00000 0.00000 0.00000 2.00523 0.00000 0.00000 -0.05126 0.00000 0.00004 -0.00000 0.00000 0.00000 1.83879 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00453 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05126 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67338 -4.24209 0.00000 0.00000 2.13757 -4.24209 1.72351 0.00000 0.00000 -0.86380 0.00000 0.00000 0.06983 0.00000 0.00000 0.00000 0.00000 0.00000 0.15467 0.00000 2.13757 -0.86380 0.00000 0.00000 0.43350 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 7 -11.804330169626 3.389E-12 1.855E-08 1.962E-14 6.224E-04 4.021E-04 scprqt: = -1.7272190E-02 hartree Pulay update with 6 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.21 -0.277 0.866E-01 -0.230E-01 -0.180E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015425 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.68 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13098 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13098 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 0.00000 -0.00000 -0.71653 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.19068 0.00000 0.00000 -0.71318 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19156 -0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 0.00000 -0.00000 -2.82769 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.71318 0.00000 0.00000 -2.81478 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82769 ITER STEP NUMBER 8 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 8 newocc: new Fermi energy is -0.111049 (Ha), -3.021809 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 -0.00000 0.00004 0.00000 -0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 1.83899 -0.00000 -0.00000 -0.09122 0.00000 0.00000 -0.00000 0.00000 -0.00000 2.00523 -0.00000 0.00000 -0.05126 0.00000 0.00004 -0.00000 -0.00000 -0.00000 1.83879 0.00000 -0.00000 -0.09120 0.00000 -0.00000 -0.09122 0.00000 0.00000 0.00453 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.05126 -0.00000 -0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 -0.00000 0.00000 0.00452 Atom # 2 10.67338 -4.24209 -0.00000 0.00000 2.13757 -4.24209 1.72351 0.00000 -0.00000 -0.86380 -0.00000 0.00000 0.06983 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.15467 0.00000 2.13757 -0.86380 0.00000 0.00000 0.43350 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83899 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00000 0.00000 0.00000 2.00523 0.00000 0.00000 -0.05126 0.00000 0.00004 -0.00000 0.00000 0.00000 1.83879 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00453 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05126 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67338 -4.24209 0.00000 0.00000 2.13757 -4.24209 1.72351 0.00000 0.00000 -0.86380 0.00000 0.00000 0.06983 0.00000 0.00000 0.00000 0.00000 0.00000 0.15467 0.00000 2.13757 -0.86380 0.00000 0.00000 0.43350 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 8 -11.804330169632 -6.141E-12 9.116E-09 2.719E-15 1.733E-04 2.563E-04 scprqt: = -1.7272190E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.57 -0.614 0.487E-01 -0.346E-02 0.114E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015425 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.79 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13098 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13098 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 0.00000 -0.00000 -0.71653 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.19068 0.00000 0.00000 -0.71318 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19156 -0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 0.00000 -0.00000 -2.82769 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.71318 0.00000 0.00000 -2.81478 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82769 ITER STEP NUMBER 9 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 9 newocc: new Fermi energy is -0.111049 (Ha), -3.021809 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 0.00000 -0.00000 0.00001 -0.05931 0.00189 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83899 0.00000 -0.00000 -0.09122 -0.00000 0.00000 0.00000 -0.00000 0.00000 2.00523 -0.00000 0.00000 -0.05126 -0.00000 0.00004 -0.00000 -0.00000 -0.00000 1.83879 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00453 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.05126 0.00000 -0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.09120 -0.00000 0.00000 0.00452 Atom # 2 10.67338 -4.24209 -0.00000 0.00000 2.13757 -4.24209 1.72351 0.00000 -0.00000 -0.86380 -0.00000 0.00000 0.06983 0.00000 0.00000 0.00000 -0.00000 0.00000 0.15467 0.00000 2.13757 -0.86380 0.00000 0.00000 0.43350 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83899 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00000 0.00000 0.00000 2.00523 0.00000 0.00000 -0.05126 0.00000 0.00004 -0.00000 0.00000 0.00000 1.83879 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00453 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05126 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67338 -4.24209 0.00000 0.00000 2.13757 -4.24209 1.72351 0.00000 0.00000 -0.86380 0.00000 0.00000 0.06983 0.00000 0.00000 0.00000 0.00000 0.00000 0.15467 0.00000 2.13757 -0.86380 0.00000 0.00000 0.43350 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 9 -11.804330169620 1.205E-11 1.236E-08 3.156E-16 8.586E-05 1.813E-04 scprqt: = -1.7272190E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.754 0.465 -0.232 0.134E-01 -0.127E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015429 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.66 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13098 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13098 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19068 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19156 -0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -2.81478 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82769 ITER STEP NUMBER 10 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 10 newocc: new Fermi energy is -0.111049 (Ha), -3.021809 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 -0.00000 0.00004 0.00000 -0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.83899 0.00000 -0.00000 -0.09122 0.00000 0.00000 -0.00000 0.00000 0.00000 2.00523 0.00000 0.00000 -0.05126 0.00000 0.00004 -0.00000 -0.00000 0.00000 1.83879 -0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09122 0.00000 -0.00000 0.00453 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.05126 0.00000 -0.00000 0.00131 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 -0.00000 -0.00000 0.00452 Atom # 2 10.67338 -4.24209 -0.00000 -0.00000 2.13757 -4.24209 1.72351 -0.00000 0.00000 -0.86380 -0.00000 -0.00000 0.06983 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.15467 -0.00000 2.13757 -0.86380 0.00000 -0.00000 0.43350 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83899 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00000 0.00000 0.00000 2.00523 0.00000 0.00000 -0.05126 0.00000 0.00004 -0.00000 0.00000 0.00000 1.83879 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00453 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05126 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67338 -4.24209 0.00000 0.00000 2.13757 -4.24209 1.72351 0.00000 0.00000 -0.86380 0.00000 0.00000 0.06983 0.00000 0.00000 0.00000 0.00000 0.00000 0.15467 0.00000 2.13757 -0.86380 0.00000 0.00000 0.43350 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 10 -11.804330169625 -5.510E-12 5.556E-09 1.765E-16 1.340E-05 1.679E-04 scprqt: = -1.7272189E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.68 -0.994 0.485 -0.190 0.160E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015429 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.68 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13098 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13098 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19068 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19156 -0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -2.81478 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82769 ITER STEP NUMBER 11 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 11 newocc: new Fermi energy is -0.111049 (Ha), -3.021809 (eV) with nelect: 8.000000, after number of bisections: 33 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 0.00000 -0.00000 0.00001 -0.05931 0.00189 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83899 -0.00000 -0.00000 -0.09122 -0.00000 0.00000 0.00000 -0.00000 -0.00000 2.00523 0.00000 0.00000 -0.05126 -0.00000 0.00004 -0.00000 -0.00000 0.00000 1.83879 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00453 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.05126 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.09120 -0.00000 0.00000 0.00452 Atom # 2 10.67338 -4.24209 -0.00000 0.00000 2.13757 -4.24209 1.72351 -0.00000 -0.00000 -0.86380 -0.00000 -0.00000 0.06983 0.00000 0.00000 0.00000 -0.00000 0.00000 0.15467 0.00000 2.13757 -0.86380 0.00000 0.00000 0.43350 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83899 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00000 0.00000 0.00000 2.00523 0.00000 0.00000 -0.05126 0.00000 0.00004 -0.00000 0.00000 0.00000 1.83879 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00453 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05126 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67338 -4.24209 0.00000 0.00000 2.13757 -4.24209 1.72351 0.00000 0.00000 -0.86380 0.00000 0.00000 0.06983 0.00000 0.00000 0.00000 0.00000 0.00000 0.15467 0.00000 2.13757 -0.86380 0.00000 0.00000 0.43350 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 11 -11.804330169634 -8.201E-12 8.751E-09 1.972E-16 5.648E-06 1.622E-04 scprqt: = -1.7272189E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.343 0.752 -0.263 0.301 -0.147 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015429 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.71 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13098 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13098 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19068 -0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -2.81478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 ITER STEP NUMBER 12 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 12 newocc: new Fermi energy is -0.111049 (Ha), -3.021809 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 0.00000 -0.00000 0.00001 -0.05931 0.00189 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.83899 -0.00000 -0.00000 -0.09122 0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00523 -0.00000 -0.00000 -0.05126 0.00000 0.00004 -0.00000 -0.00000 -0.00000 1.83879 -0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09122 -0.00000 -0.00000 0.00453 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.05126 0.00000 -0.00000 0.00131 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.09120 0.00000 -0.00000 0.00452 Atom # 2 10.67338 -4.24209 -0.00000 0.00000 2.13757 -4.24209 1.72351 -0.00000 -0.00000 -0.86380 -0.00000 -0.00000 0.06983 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.15467 0.00000 2.13757 -0.86380 0.00000 0.00000 0.43350 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83899 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00000 0.00000 0.00000 2.00523 0.00000 0.00000 -0.05126 0.00000 0.00004 -0.00000 0.00000 0.00000 1.83879 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00453 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05126 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67338 -4.24209 0.00000 0.00000 2.13757 -4.24209 1.72351 0.00000 0.00000 -0.86380 0.00000 0.00000 0.06983 0.00000 0.00000 0.00000 0.00000 0.00000 0.15467 0.00000 2.13757 -0.86380 0.00000 0.00000 0.43350 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 12 -11.804330169634 6.928E-14 3.608E-09 3.803E-16 7.099E-07 1.616E-04 scprqt: = -1.7272189E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= -1.74 2.29 1.92 -1.58 0.528E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015429 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.70 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13098 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13098 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 0.00000 0.00000 -0.71653 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19068 0.00000 0.00000 -0.71318 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19156 0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 0.00000 0.00000 -2.82769 0.00000 0.00000 0.00000 0.00000 0.00000 -0.71318 0.00000 0.00000 -2.81478 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71653 0.00000 0.00000 -2.82769 ITER STEP NUMBER 13 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 13 newocc: new Fermi energy is -0.111049 (Ha), -3.021809 (eV) with nelect: 8.000000, after number of bisections: 35 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 0.00000 -0.00000 0.00001 -0.05931 0.00189 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83899 -0.00000 -0.00000 -0.09122 0.00000 0.00000 0.00000 -0.00000 -0.00000 2.00523 0.00000 -0.00000 -0.05126 -0.00000 0.00004 -0.00000 -0.00000 0.00000 1.83879 -0.00000 -0.00000 -0.09120 0.00000 0.00000 -0.09122 -0.00000 -0.00000 0.00453 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.05126 -0.00000 -0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.09120 -0.00000 0.00000 0.00452 Atom # 2 10.67338 -4.24209 0.00000 -0.00000 2.13757 -4.24209 1.72351 -0.00000 0.00000 -0.86380 0.00000 -0.00000 0.06983 0.00000 0.00000 -0.00000 0.00000 0.00000 0.15467 -0.00000 2.13757 -0.86380 0.00000 -0.00000 0.43350 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83899 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00000 0.00000 0.00000 2.00523 0.00000 0.00000 -0.05126 0.00000 0.00004 -0.00000 0.00000 0.00000 1.83879 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00453 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05126 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67338 -4.24209 0.00000 0.00000 2.13757 -4.24209 1.72351 0.00000 0.00000 -0.86380 0.00000 0.00000 0.06983 0.00000 0.00000 0.00000 0.00000 0.00000 0.15467 0.00000 2.13757 -0.86380 0.00000 0.00000 0.43350 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 13 -11.804330169638 -4.198E-12 6.095E-09 4.962E-16 2.588E-06 1.590E-04 scprqt: = -1.7272189E-02 hartree At SCF step 13, forces are converged : for the second time, max diff in force= 2.588E-06 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.35436288E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.58841658E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.77072565E-07 sigma(2 1)= 0.00000000E+00 fftdatar_write: About to write data to: aiidao_TIM3_DEN with iomode: IO_MODE_FORTRAN IO operation completed. cpu: 0.09 [s] , wall: 0.09 [s] <<< TIME - Creating netcdf file WITHOUT MPI-IO support: aiidao_GSR.nc Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.20000 2.69404439 2 0.89889 0.47971675 3 0.89889 0.47727014 4 0.89889 0.47727014 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.220491603527469 Compensation charge over fine fft grid = 0.220504322034328 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.67587 2.13098 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.13098 6.65926 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19156 0.00000 0.00000 -0.71653 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19068 0.00000 0.00000 -0.71318 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19156 0.00000 0.00000 -0.71653 0.00000 0.00000 -0.71653 0.00000 0.00000 -2.82769 0.00000 0.00000 0.00000 0.00000 0.00000 -0.71318 0.00000 0.00000 -2.81478 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71653 0.00000 0.00000 -2.82769 Atom # 4 -0.01896 -0.02815 -0.00036 0.00000 0.00021 -0.02815 -0.04158 -0.00056 0.00000 0.00032 -0.00036 -0.00056 -0.00005 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00021 0.00032 0.00003 0.00000 -0.00002 Augmentation waves occupancies Rhoij: Atom # 1 1.85743 -0.05931 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83899 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00000 0.00000 0.00000 2.00523 0.00000 0.00000 -0.05126 0.00000 0.00004 -0.00000 0.00000 0.00000 1.83879 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00453 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05126 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 4 10.66824 -4.23925 1.85092 0.00000 -1.06948 -4.23925 1.72213 -0.74782 0.00000 0.43216 1.85092 -0.74782 0.34268 0.00000 -0.15765 0.00000 0.00000 0.00000 0.15480 0.00000 -1.06948 0.43216 -0.15765 0.00000 0.16086 Write iteration in HIST netCDF file ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.52768213736640E-04 -4.78851404089883E-19 0.00000000000000E+00 -1.89764478455424E+00 -4.78851404089883E-19 0.00000000000000E+00 9.48746006752955E-01 1.64346459663144E+00 0.00000000000000E+00 9.48746006752955E-01 -1.64346459663144E+00 0.00000000000000E+00 Reduced coordinates (xred) 5.38943048398336E-06 -1.68931500302100E-20 0.00000000000000E+00 -6.69460249583039E-02 -1.68931500302100E-20 0.00000000000000E+00 3.34703177139100E-02 5.79789340975224E-02 0.00000000000000E+00 3.34703177139100E-02 -5.79789340975224E-02 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.59006E-04 6.25788E-05 (free atoms) -1.59006371938893E-04 -0.00000000000000E+00 -0.00000000000000E+00 8.62896423675113E-05 -0.00000000000000E+00 -0.00000000000000E+00 3.63583647856909E-05 7.62249769763221E-05 -0.00000000000000E+00 3.63583647856909E-05 -7.62249769763221E-05 -0.00000000000000E+00 Reduced forces (fred) 4.50717742552546E-03 0.00000000000000E+00 0.00000000000000E+00 -2.44595687199867E-03 -0.00000000000000E+00 -0.00000000000000E+00 -1.03061027676339E-03 -2.16066495511833E-03 -0.00000000000000E+00 -1.03061027676339E-03 2.16066495511833E-03 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.18043301696377E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.34387E-05 Relative =-1.13846E-06 fconv : at Broyd/MD step 3, gradients have not converged yet. max grad (force/stress) = 1.5901E-04 > tolmxf= 5.0000E-05 ha/bohr (free atoms) EXIT: 1 1 mover: previous time step took 01:30 [minutes] --- Iteration: ( 4/1000) Internal Cycle: (1/1) -------------------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.76492938810105E-04 -4.84319769706684E-19 0.00000000000000E+00 -1.89747614942367E+00 -4.84319769706684E-19 0.00000000000000E+00 9.48826319763944E-01 1.64363262425615E+00 0.00000000000000E+00 9.48826319763944E-01 -1.64363262425615E+00 0.00000000000000E+00 Reduced coordinates (xred) -6.22640274023738E-06 -1.70860656612296E-20 0.00000000000000E+00 -6.69400757671003E-02 -1.70860656612296E-20 0.00000000000000E+00 3.34731510349203E-02 5.79848618568424E-02 0.00000000000000E+00 3.34731510349203E-02 -5.79848618568424E-02 0.00000000000000E+00 ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- FFT (fine) grid used in SCF cycle: getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 162 162 162 ecut(hartree)= 40.000 => boxcut(ratio)= 2.00738 --- !WARNING src_file: m_paw_tools.F90 src_line: 208 message: | PAW SPHERES ARE OVERLAPPING! There are 3 pairs of overlapping atoms. The maximum overlap percentage is obtained for the atoms 1 and 2. | Distance between atoms 1 and 2 is : 1.89730 | PAW radius of the sphere around atom 1 is: 1.20000 | PAW radius of the sphere around atom 2 is: 0.89889 | This leads to a (voluminal) overlap ratio of 2.08 % ... Overlap ratio seems to be acceptable (less than value of "pawovlp" input parameter): execution will continue. But be aware that results might be approximate, and even inaccurate (depending on your physical system) ! Extrapolating rho(t+dt) using atomic densities taken from pseudos --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015437 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13099 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19068 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19157 -0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82768 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -2.81478 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82770 ITER STEP NUMBER 1 vtorho: nnsclo_now = 2, note that nnsclo, dbl_nnsclo, istep= 0 0 1 newocc: new Fermi energy is -0.111049 (Ha), -3.021798 (eV) with nelect: 8.000000, after number of bisections: 35 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85740 -0.05930 -0.00000 -0.00000 -0.00029 0.00000 0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 1.83859 -0.00000 0.00000 -0.09119 0.00000 0.00000 -0.00000 0.00000 -0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00029 0.00001 0.00000 0.00000 1.83902 -0.00000 -0.00000 -0.09122 0.00000 -0.00000 -0.09119 0.00000 -0.00000 0.00452 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.05125 -0.00000 -0.00000 0.00131 -0.00000 0.00003 -0.00000 0.00000 0.00000 -0.09122 0.00000 -0.00000 0.00453 Atom # 2 10.67862 -4.24425 -0.00000 0.00000 2.13948 -4.24425 1.72445 0.00000 -0.00000 -0.86455 -0.00000 0.00000 0.06994 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.15487 0.00000 2.13948 -0.86455 0.00000 0.00000 0.43403 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85740 -0.05930 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83859 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00029 0.00001 0.00000 0.00000 1.83902 0.00000 0.00000 -0.09122 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00453 Atom # 2 10.67862 -4.24425 0.00000 0.00000 2.13948 -4.24425 1.72445 0.00000 0.00000 -0.86455 0.00000 0.00000 0.06994 0.00000 0.00000 0.00000 0.00000 0.00000 0.15487 0.00000 2.13948 -0.86455 0.00000 0.00000 0.43403 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 1 -11.804330178426 -1.180E+01 4.047E-09 4.297E-06 1.606E-02 1.598E-02 scprqt: = -1.7272296E-02 hartree Simple mixing update: residual square of the potential: 4.2987839408139021E-013 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015429 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 12.64 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.13099 6.65927 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 0.00000 0.00000 -0.71653 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.19068 -0.00000 0.00000 -0.71319 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.19157 0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.71653 0.00000 0.00000 -2.82768 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.71319 -0.00000 0.00000 -2.81479 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.71653 0.00000 -0.00000 -2.82770 ITER STEP NUMBER 2 vtorho: nnsclo_now = 2, note that nnsclo, dbl_nnsclo, istep= 0 0 2 newocc: new Fermi energy is -0.111050 (Ha), -3.021820 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 -0.00000 -0.00026 -0.00000 -0.00000 0.00003 -0.05930 0.00189 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 1.83857 -0.00000 -0.00000 -0.09119 0.00000 0.00000 -0.00000 0.00000 -0.00000 2.00522 0.00000 0.00000 -0.05125 -0.00000 -0.00026 0.00001 -0.00000 0.00000 1.83904 -0.00000 -0.00000 -0.09122 -0.00000 0.00000 -0.09119 0.00000 -0.00000 0.00452 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.05125 -0.00000 -0.00000 0.00131 0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.09122 -0.00000 0.00000 0.00452 Atom # 2 10.67907 -4.24454 0.00000 -0.00000 2.13954 -4.24454 1.72459 0.00000 0.00000 -0.86460 0.00000 0.00000 0.06993 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.15486 -0.00000 2.13954 -0.86460 0.00000 -0.00000 0.43403 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83857 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00026 0.00001 0.00000 0.00000 1.83904 0.00000 0.00000 -0.09122 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00452 Atom # 2 10.67907 -4.24454 0.00000 0.00000 2.13954 -4.24454 1.72459 0.00000 0.00000 -0.86460 0.00000 0.00000 0.06993 0.00000 0.00000 0.00000 0.00000 0.00000 0.15486 0.00000 2.13954 -0.86460 0.00000 0.00000 0.43403 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 2 -11.804330167367 1.106E-08 2.875E-09 1.598E-07 4.015E-03 1.259E-02 scprqt: = -1.7272296E-02 hartree Pulay update with 1 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.18 -0.176 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015425 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 8.37 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 2.13099 6.65926 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19156 -0.00000 0.00000 -0.71653 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.19068 0.00000 -0.00000 -0.71318 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19157 0.00000 0.00000 -0.71653 0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82768 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -2.81479 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71653 0.00000 0.00000 -2.82770 ITER STEP NUMBER 3 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 3 newocc: new Fermi energy is -0.111049 (Ha), -3.021800 (eV) with nelect: 8.000000, after number of bisections: 34 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85739 -0.05930 -0.00000 0.00000 -0.00025 0.00000 -0.00000 0.00003 -0.05930 0.00189 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.83856 0.00000 0.00000 -0.09119 -0.00000 -0.00000 0.00000 -0.00000 0.00000 2.00522 -0.00000 -0.00000 -0.05125 0.00000 -0.00025 0.00001 0.00000 -0.00000 1.83904 -0.00000 0.00000 -0.09122 0.00000 -0.00000 -0.09119 -0.00000 -0.00000 0.00452 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.05125 0.00000 0.00000 0.00131 -0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.09122 0.00000 -0.00000 0.00452 Atom # 2 10.67909 -4.24455 -0.00000 -0.00000 2.13955 -4.24455 1.72460 0.00000 0.00000 -0.86460 -0.00000 0.00000 0.06993 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.15486 -0.00000 2.13955 -0.86460 -0.00000 -0.00000 0.43404 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83856 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00025 0.00001 0.00000 0.00000 1.83904 0.00000 0.00000 -0.09122 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00452 Atom # 2 10.67909 -4.24455 0.00000 0.00000 2.13955 -4.24455 1.72460 0.00000 0.00000 -0.86460 0.00000 0.00000 0.06993 0.00000 0.00000 0.00000 0.00000 0.00000 0.15486 0.00000 2.13955 -0.86460 0.00000 0.00000 0.43404 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 3 -11.804330167427 -6.021E-11 1.554E-09 5.500E-09 5.683E-03 7.360E-03 scprqt: = -1.7272298E-02 hartree Pulay update with 2 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.20 -0.207 0.861E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015427 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.55 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 2.13099 6.65927 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19156 -0.00000 0.00000 -0.71653 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.19068 0.00000 -0.00000 -0.71319 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19157 0.00000 0.00000 -0.71653 0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82768 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.71319 0.00000 -0.00000 -2.81479 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71653 0.00000 0.00000 -2.82770 ITER STEP NUMBER 4 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 4 newocc: new Fermi energy is -0.111050 (Ha), -3.021818 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 -0.00000 -0.00025 -0.00000 0.00000 0.00003 -0.05930 0.00189 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 1.83857 -0.00000 -0.00000 -0.09119 0.00000 0.00000 -0.00000 0.00000 -0.00000 2.00522 -0.00000 0.00000 -0.05125 0.00000 -0.00025 0.00001 -0.00000 -0.00000 1.83904 0.00000 -0.00000 -0.09122 -0.00000 0.00000 -0.09119 0.00000 0.00000 0.00452 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.05125 -0.00000 -0.00000 0.00131 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.09122 -0.00000 0.00000 0.00452 Atom # 2 10.67910 -4.24456 -0.00000 0.00000 2.13956 -4.24456 1.72460 0.00000 -0.00000 -0.86461 -0.00000 0.00000 0.06993 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.15486 0.00000 2.13956 -0.86461 -0.00000 0.00000 0.43404 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83857 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00025 0.00001 0.00000 0.00000 1.83904 0.00000 0.00000 -0.09122 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00452 Atom # 2 10.67910 -4.24456 0.00000 0.00000 2.13956 -4.24456 1.72460 0.00000 0.00000 -0.86461 0.00000 0.00000 0.06993 0.00000 0.00000 0.00000 0.00000 0.00000 0.15486 0.00000 2.13956 -0.86461 0.00000 0.00000 0.43404 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 4 -11.804330168041 -6.141E-10 2.235E-09 9.004E-10 3.384E-03 3.976E-03 scprqt: = -1.7272289E-02 hartree Pulay update with 3 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.658 0.441 -0.106 0.699E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015423 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.61 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 2.13099 6.65926 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19156 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19068 -0.00000 -0.00000 -0.71318 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.19157 0.00000 -0.00000 -0.71653 0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82768 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -2.81479 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.71653 0.00000 -0.00000 -2.82770 ITER STEP NUMBER 5 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 5 newocc: new Fermi energy is -0.111049 (Ha), -3.021808 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 0.00000 -0.00025 -0.00000 -0.00000 0.00003 -0.05930 0.00189 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 1.83856 0.00000 -0.00000 -0.09119 -0.00000 -0.00000 0.00000 -0.00000 0.00000 2.00522 -0.00000 0.00000 -0.05125 0.00000 -0.00025 0.00001 -0.00000 -0.00000 1.83904 0.00000 -0.00000 -0.09122 -0.00000 0.00000 -0.09119 0.00000 0.00000 0.00452 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.05125 -0.00000 -0.00000 0.00131 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.09122 0.00000 0.00000 0.00452 Atom # 2 10.67910 -4.24455 0.00000 0.00000 2.13955 -4.24455 1.72460 -0.00000 -0.00000 -0.86461 0.00000 -0.00000 0.06993 0.00000 0.00000 0.00000 -0.00000 0.00000 0.15486 0.00000 2.13955 -0.86461 0.00000 0.00000 0.43404 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83856 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00025 0.00001 0.00000 0.00000 1.83904 0.00000 0.00000 -0.09122 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00452 Atom # 2 10.67910 -4.24455 0.00000 0.00000 2.13955 -4.24455 1.72460 0.00000 0.00000 -0.86461 0.00000 0.00000 0.06993 0.00000 0.00000 0.00000 0.00000 0.00000 0.15486 0.00000 2.13955 -0.86461 0.00000 0.00000 0.43404 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 5 -11.804330167802 2.383E-10 8.358E-10 1.866E-11 1.078E-03 2.898E-03 scprqt: = -1.7272292E-02 hartree Pulay update with 4 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.34 -0.176 -0.206 0.471E-01 -0.364E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015427 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.58 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 2.13099 6.65926 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19156 -0.00000 0.00000 -0.71653 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.19068 0.00000 -0.00000 -0.71319 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19157 0.00000 0.00000 -0.71653 0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82768 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.71319 0.00000 -0.00000 -2.81479 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71653 0.00000 0.00000 -2.82770 ITER STEP NUMBER 6 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 6 newocc: new Fermi energy is -0.111049 (Ha), -3.021808 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85739 -0.05930 -0.00000 -0.00000 -0.00025 0.00000 -0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 1.83856 -0.00000 -0.00000 -0.09119 0.00000 0.00000 -0.00000 0.00000 -0.00000 2.00522 0.00000 -0.00000 -0.05125 -0.00000 -0.00025 0.00001 -0.00000 0.00000 1.83904 0.00000 -0.00000 -0.09122 0.00000 -0.00000 -0.09119 -0.00000 0.00000 0.00452 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.05125 -0.00000 -0.00000 0.00131 0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.09122 -0.00000 0.00000 0.00452 Atom # 2 10.67910 -4.24456 0.00000 -0.00000 2.13956 -4.24456 1.72460 -0.00000 0.00000 -0.86461 0.00000 -0.00000 0.06993 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.15486 0.00000 2.13956 -0.86461 -0.00000 0.00000 0.43404 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83856 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00025 0.00001 0.00000 0.00000 1.83904 0.00000 0.00000 -0.09122 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00452 Atom # 2 10.67910 -4.24456 0.00000 0.00000 2.13956 -4.24456 1.72460 0.00000 0.00000 -0.86461 0.00000 0.00000 0.06993 0.00000 0.00000 0.00000 0.00000 0.00000 0.15486 0.00000 2.13956 -0.86461 0.00000 0.00000 0.43404 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 6 -11.804330167826 -2.306E-11 1.342E-09 3.499E-13 1.460E-03 1.438E-03 scprqt: = -1.7272289E-02 hartree Pulay update with 5 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.66 -0.874 0.113 0.134 -0.311E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015427 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.61 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 2.13099 6.65926 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19156 -0.00000 0.00000 -0.71653 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.19068 0.00000 -0.00000 -0.71319 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19157 0.00000 0.00000 -0.71653 0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82768 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.71319 0.00000 -0.00000 -2.81479 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71653 0.00000 0.00000 -2.82770 ITER STEP NUMBER 7 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 7 newocc: new Fermi energy is -0.111049 (Ha), -3.021808 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 -0.00000 -0.00025 -0.00000 0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.83856 -0.00000 -0.00000 -0.09119 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.00522 -0.00000 -0.00000 -0.05125 0.00000 -0.00025 0.00001 -0.00000 -0.00000 1.83904 0.00000 0.00000 -0.09122 -0.00000 0.00000 -0.09119 -0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 -0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.09122 0.00000 -0.00000 0.00452 Atom # 2 10.67910 -4.24455 -0.00000 -0.00000 2.13956 -4.24455 1.72460 0.00000 0.00000 -0.86461 -0.00000 0.00000 0.06993 0.00000 0.00000 -0.00000 0.00000 0.00000 0.15486 0.00000 2.13956 -0.86461 0.00000 0.00000 0.43404 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83856 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00025 0.00001 0.00000 0.00000 1.83904 0.00000 0.00000 -0.09122 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00452 Atom # 2 10.67910 -4.24455 0.00000 0.00000 2.13956 -4.24455 1.72460 0.00000 0.00000 -0.86461 0.00000 0.00000 0.06993 0.00000 0.00000 0.00000 0.00000 0.00000 0.15486 0.00000 2.13956 -0.86461 0.00000 0.00000 0.43404 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 7 -11.804330167840 -1.413E-11 5.275E-10 1.647E-14 7.906E-04 6.479E-04 scprqt: = -1.7272287E-02 hartree Pulay update with 6 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.30 -0.432 0.173 -0.205E-01 -0.255E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015435 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.59 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 2.13099 6.65926 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19156 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19068 0.00000 -0.00000 -0.71319 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19157 0.00000 0.00000 -0.71653 0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82768 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.71319 0.00000 -0.00000 -2.81479 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71653 0.00000 0.00000 -2.82770 ITER STEP NUMBER 8 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 8 newocc: new Fermi energy is -0.111049 (Ha), -3.021808 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 -0.00000 -0.00025 -0.00000 0.00000 0.00003 -0.05930 0.00189 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83856 0.00000 -0.00000 -0.09119 0.00000 -0.00000 -0.00000 -0.00000 0.00000 2.00522 0.00000 -0.00000 -0.05125 -0.00000 -0.00025 0.00001 -0.00000 0.00000 1.83904 -0.00000 -0.00000 -0.09122 -0.00000 0.00000 -0.09119 -0.00000 -0.00000 0.00452 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 -0.00000 -0.00000 0.00131 0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.09122 0.00000 0.00000 0.00452 Atom # 2 10.67910 -4.24455 0.00000 0.00000 2.13956 -4.24455 1.72460 -0.00000 -0.00000 -0.86461 0.00000 -0.00000 0.06993 0.00000 0.00000 0.00000 -0.00000 0.00000 0.15486 -0.00000 2.13956 -0.86461 0.00000 -0.00000 0.43404 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83856 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00025 0.00001 0.00000 0.00000 1.83904 0.00000 0.00000 -0.09122 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00452 Atom # 2 10.67910 -4.24455 0.00000 0.00000 2.13956 -4.24455 1.72460 0.00000 0.00000 -0.86461 0.00000 0.00000 0.06993 0.00000 0.00000 0.00000 0.00000 0.00000 0.15486 0.00000 2.13956 -0.86461 0.00000 0.00000 0.43404 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 8 -11.804330167841 -1.126E-12 8.499E-10 3.222E-15 2.258E-04 4.221E-04 scprqt: = -1.7272285E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.55 -0.585 0.472E-01 -0.984E-02 0.152E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015435 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.55 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 2.13099 6.65926 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19068 0.00000 -0.00000 -0.71319 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19157 0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 0.00000 -2.82768 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.71319 0.00000 -0.00000 -2.81479 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71653 0.00000 0.00000 -2.82770 ITER STEP NUMBER 9 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 9 newocc: new Fermi energy is -0.111049 (Ha), -3.021808 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 -0.00000 -0.00025 0.00000 -0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.83856 -0.00000 0.00000 -0.09119 -0.00000 0.00000 -0.00000 0.00000 -0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00025 0.00001 0.00000 0.00000 1.83904 -0.00000 -0.00000 -0.09122 0.00000 0.00000 -0.09119 0.00000 -0.00000 0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.05125 -0.00000 0.00000 0.00131 -0.00000 0.00003 -0.00000 0.00000 0.00000 -0.09122 0.00000 -0.00000 0.00452 Atom # 2 10.67910 -4.24455 -0.00000 -0.00000 2.13956 -4.24455 1.72460 0.00000 0.00000 -0.86461 -0.00000 0.00000 0.06993 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.15486 -0.00000 2.13956 -0.86461 -0.00000 -0.00000 0.43404 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83856 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00025 0.00001 0.00000 0.00000 1.83904 0.00000 0.00000 -0.09122 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00452 Atom # 2 10.67910 -4.24455 0.00000 0.00000 2.13956 -4.24455 1.72460 0.00000 0.00000 -0.86461 0.00000 0.00000 0.06993 0.00000 0.00000 0.00000 0.00000 0.00000 0.15486 0.00000 2.13956 -0.86461 0.00000 0.00000 0.43404 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 9 -11.804330167836 5.290E-12 3.508E-10 2.438E-16 1.200E-04 3.021E-04 scprqt: = -1.7272285E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.13 -0.555E-01 -0.819E-01 0.123E-01 -0.213E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015435 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.58 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 2.13099 6.65926 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19068 -0.00000 -0.00000 -0.71319 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.19157 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82768 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71319 -0.00000 -0.00000 -2.81479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82770 ITER STEP NUMBER 10 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 10 newocc: new Fermi energy is -0.111049 (Ha), -3.021808 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 -0.00000 -0.00025 0.00000 0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83856 0.00000 -0.00000 -0.09119 -0.00000 -0.00000 -0.00000 0.00000 0.00000 2.00522 -0.00000 -0.00000 -0.05125 -0.00000 -0.00025 0.00001 -0.00000 -0.00000 1.83904 0.00000 -0.00000 -0.09122 0.00000 0.00000 -0.09119 -0.00000 0.00000 0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.05125 -0.00000 -0.00000 0.00131 0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.09122 0.00000 0.00000 0.00452 Atom # 2 10.67910 -4.24456 0.00000 -0.00000 2.13956 -4.24456 1.72460 -0.00000 -0.00000 -0.86461 0.00000 -0.00000 0.06993 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.15486 -0.00000 2.13956 -0.86461 0.00000 -0.00000 0.43404 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83856 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00025 0.00001 0.00000 0.00000 1.83904 0.00000 0.00000 -0.09122 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00452 Atom # 2 10.67910 -4.24456 0.00000 0.00000 2.13956 -4.24456 1.72460 0.00000 0.00000 -0.86461 0.00000 0.00000 0.06993 0.00000 0.00000 0.00000 0.00000 0.00000 0.15486 0.00000 2.13956 -0.86461 0.00000 0.00000 0.43404 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 10 -11.804330167832 3.567E-12 5.364E-10 1.949E-16 2.728E-05 2.748E-04 scprqt: = -1.7272285E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= -0.306E-02 1.09 0.162E-01 -0.113 0.132E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015435 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.56 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 2.13099 6.65926 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 0.00000 0.00000 -0.71653 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.19068 0.00000 0.00000 -0.71319 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19157 0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 0.00000 0.00000 -2.82768 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.71319 0.00000 0.00000 -2.81479 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71653 0.00000 0.00000 -2.82770 ITER STEP NUMBER 11 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 11 newocc: new Fermi energy is -0.111049 (Ha), -3.021808 (eV) with nelect: 8.000000, after number of bisections: 35 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 -0.00000 -0.00025 0.00000 0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.83856 0.00000 0.00000 -0.09119 0.00000 -0.00000 -0.00000 0.00000 0.00000 2.00522 -0.00000 0.00000 -0.05125 -0.00000 -0.00025 0.00001 0.00000 -0.00000 1.83904 -0.00000 0.00000 -0.09122 0.00000 0.00000 -0.09119 0.00000 -0.00000 0.00452 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.05125 0.00000 -0.00000 0.00131 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.09122 0.00000 -0.00000 0.00452 Atom # 2 10.67910 -4.24456 -0.00000 -0.00000 2.13956 -4.24456 1.72460 0.00000 -0.00000 -0.86461 -0.00000 0.00000 0.06993 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.15486 0.00000 2.13956 -0.86461 0.00000 0.00000 0.43404 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83856 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00025 0.00001 0.00000 0.00000 1.83904 0.00000 0.00000 -0.09122 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00452 Atom # 2 10.67910 -4.24456 0.00000 0.00000 2.13956 -4.24456 1.72460 0.00000 0.00000 -0.86461 0.00000 0.00000 0.06993 0.00000 0.00000 0.00000 0.00000 0.00000 0.15486 0.00000 2.13956 -0.86461 0.00000 0.00000 0.43404 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 11 -11.804330167832 1.155E-13 2.356E-10 7.270E-17 2.674E-07 2.745E-04 scprqt: = -1.7272285E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.625 -0.107 0.458 0.948E-01 -0.763E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015435 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.64 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 2.13099 6.65926 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19068 -0.00000 -0.00000 -0.71319 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.19157 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82768 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71319 -0.00000 -0.00000 -2.81479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82770 ITER STEP NUMBER 12 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 12 newocc: new Fermi energy is -0.111049 (Ha), -3.021808 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 0.00000 -0.00025 0.00000 -0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83856 0.00000 -0.00000 -0.09119 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 -0.00000 -0.00025 0.00001 -0.00000 0.00000 1.83904 0.00000 -0.00000 -0.09122 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00452 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.05125 -0.00000 -0.00000 0.00131 0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.09122 -0.00000 0.00000 0.00452 Atom # 2 10.67910 -4.24455 -0.00000 -0.00000 2.13956 -4.24455 1.72460 -0.00000 0.00000 -0.86461 -0.00000 -0.00000 0.06993 0.00000 0.00000 -0.00000 0.00000 0.00000 0.15486 -0.00000 2.13956 -0.86461 0.00000 -0.00000 0.43404 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85739 -0.05930 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83856 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00025 0.00001 0.00000 0.00000 1.83904 0.00000 0.00000 -0.09122 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00452 Atom # 2 10.67910 -4.24455 0.00000 0.00000 2.13956 -4.24455 1.72460 0.00000 0.00000 -0.86461 0.00000 0.00000 0.06993 0.00000 0.00000 0.00000 0.00000 0.00000 0.15486 0.00000 2.13956 -0.86461 0.00000 0.00000 0.43404 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 12 -11.804330167833 -1.563E-12 3.572E-10 1.188E-16 5.143E-07 2.748E-04 scprqt: = -1.7272285E-02 hartree At SCF step 12, forces are converged : for the second time, max diff in force= 5.143E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.47311168E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.38854584E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.77053174E-07 sigma(2 1)= 0.00000000E+00 fftdatar_write: About to write data to: aiidao_TIM4_DEN with iomode: IO_MODE_FORTRAN IO operation completed. cpu: 0.09 [s] , wall: 0.09 [s] <<< TIME - Creating netcdf file WITHOUT MPI-IO support: aiidao_GSR.nc Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.20000 2.69399170 2 0.89889 0.47987728 3 0.89889 0.47718562 4 0.89889 0.47718562 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.220483748210063 Compensation charge over fine fft grid = 0.220496510516575 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.67587 2.13099 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 2.13099 6.65926 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19156 0.00000 0.00000 -0.71653 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19068 0.00000 0.00000 -0.71319 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19157 0.00000 0.00000 -0.71653 0.00000 0.00000 -0.71653 0.00000 0.00000 -2.82768 0.00000 0.00000 0.00000 0.00000 0.00000 -0.71319 0.00000 0.00000 -2.81479 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71653 0.00000 0.00000 -2.82770 Atom # 4 -0.01896 -0.02815 -0.00036 0.00000 0.00021 -0.02815 -0.04158 -0.00056 0.00000 0.00032 -0.00036 -0.00056 -0.00005 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00021 0.00032 0.00003 0.00000 -0.00002 Augmentation waves occupancies Rhoij: Atom # 1 1.85739 -0.05930 0.00000 0.00000 -0.00025 0.00000 0.00000 0.00003 -0.05930 0.00189 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83856 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00025 0.00001 0.00000 0.00000 1.83904 0.00000 0.00000 -0.09122 0.00000 0.00000 -0.09119 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.09122 0.00000 0.00000 0.00452 Atom # 4 10.66419 -4.23751 1.84956 0.00000 -1.06907 -4.23751 1.72135 -0.74728 0.00000 0.43199 1.84956 -0.74728 0.34234 0.00000 -0.15754 0.00000 0.00000 0.00000 0.15466 0.00000 -1.06907 0.43199 -0.15754 0.00000 0.16076 Write iteration in HIST netCDF file ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.76492938810105E-04 -4.84319769706684E-19 0.00000000000000E+00 -1.89747614942367E+00 -4.84319769706684E-19 0.00000000000000E+00 9.48826319763944E-01 1.64363262425615E+00 0.00000000000000E+00 9.48826319763944E-01 -1.64363262425615E+00 0.00000000000000E+00 Reduced coordinates (xred) -6.22640274023738E-06 -1.70860656612296E-20 0.00000000000000E+00 -6.69400757671003E-02 -1.70860656612296E-20 0.00000000000000E+00 3.34731510349203E-02 5.79848618568424E-02 0.00000000000000E+00 3.34731510349203E-02 -5.79848618568424E-02 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.74849E-04 9.73951E-05 (free atoms) 2.74849328803040E-04 3.38813178901720E-21 6.39216045848080E-31 -1.52145187011380E-04 3.38813178901720E-21 6.39216045848080E-31 -6.13520708958296E-05 -6.16899317275047E-05 6.39216045848080E-31 -6.13520708958296E-05 6.16899317275047E-05 -1.91764813754424E-30 Reduced forces (fred) -7.79084935462813E-03 -9.60396173307584E-20 -1.81191489167951E-29 4.31269101947423E-03 -9.60396173307584E-20 -1.81191489167951E-29 1.73907916757695E-03 1.74865613417852E-03 -1.81191489167951E-29 1.73907916757695E-03 -1.74865613417852E-03 5.43574467503853E-29 Total energy (etotal) [Ha]= -1.18043301678334E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.80433E-09 Relative = 1.52853E-10 fconv : at Broyd/MD step 4, gradients have not converged yet. max grad (force/stress) = 2.7485E-04 > tolmxf= 5.0000E-05 ha/bohr (free atoms) EXIT: 1 1 mover: previous time step took 01:24 [minutes] --- Iteration: ( 5/1000) Internal Cycle: (1/1) -------------------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 9.26132411514498E-05 -4.82661014000704E-19 1.06989123541934E-31 -1.89763829246183E+00 -4.82661014000704E-19 1.06989123541934E-31 9.48772838193043E-01 1.64352874450054E+00 1.06989123541934E-31 9.48772838193043E-01 -1.64352874450054E+00 -3.20967370625803E-31 Reduced coordinates (xred) 3.26725444301253E-06 -1.70275472800257E-20 3.77441373285670E-33 -6.69457959271470E-02 -1.70275472800257E-20 3.77441373285670E-33 3.34712642863520E-02 5.79811971368861E-02 3.77441373285670E-33 3.34712642863520E-02 -5.79811971368861E-02 -1.13232411985701E-32 ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- FFT (fine) grid used in SCF cycle: getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 162 162 162 ecut(hartree)= 40.000 => boxcut(ratio)= 2.00738 --- !WARNING src_file: m_paw_tools.F90 src_line: 208 message: | PAW SPHERES ARE OVERLAPPING! There are 3 pairs of overlapping atoms. The maximum overlap percentage is obtained for the atoms 1 and 3. | Distance between atoms 1 and 3 is : 1.89768 | PAW radius of the sphere around atom 1 is: 1.20000 | PAW radius of the sphere around atom 3 is: 0.89889 | This leads to a (voluminal) overlap ratio of 2.07 % ... Overlap ratio seems to be acceptable (less than value of "pawovlp" input parameter): execution will continue. But be aware that results might be approximate, and even inaccurate (depending on your physical system) ! Extrapolating rho(t+dt) using atomic densities taken from pseudos --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015485 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13098 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13098 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19068 -0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82768 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -2.81478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82768 ITER STEP NUMBER 1 vtorho: nnsclo_now = 2, note that nnsclo, dbl_nnsclo, istep= 0 0 1 newocc: new Fermi energy is -0.111048 (Ha), -3.021757 (eV) with nelect: 8.000000, after number of bisections: 33 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8630E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.05931 0.00189 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 1.83886 0.00000 0.00000 -0.09121 0.00000 -0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 -0.00000 -0.05126 -0.00000 -0.00002 -0.00000 0.00000 0.00000 1.83879 -0.00000 0.00000 -0.09120 -0.00000 0.00000 -0.09121 -0.00000 -0.00000 0.00452 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.05126 0.00000 0.00000 0.00131 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.09120 0.00000 -0.00000 0.00452 Atom # 2 10.67415 -4.24243 0.00000 0.00000 2.13784 -4.24243 1.72366 -0.00000 -0.00000 -0.86391 0.00000 -0.00000 0.06984 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.15469 0.00000 2.13784 -0.86391 -0.00000 0.00000 0.43357 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83886 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05126 0.00000 -0.00002 -0.00000 0.00000 0.00000 1.83879 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05126 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67415 -4.24243 0.00000 0.00000 2.13784 -4.24243 1.72366 0.00000 0.00000 -0.86391 0.00000 0.00000 0.06984 0.00000 0.00000 0.00000 0.00000 0.00000 0.15469 0.00000 2.13784 -0.86391 0.00000 0.00000 0.43357 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 1 -11.804330190611 -1.180E+01 2.708E-10 5.181E-08 2.938E-03 2.912E-03 scprqt: = -1.7272240E-02 hartree Simple mixing update: residual square of the potential: 4.9229288409514340E-015 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015485 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 12.35 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.13099 6.65927 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19157 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19068 -0.00000 -0.00000 -0.71319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19157 -0.00000 -0.00000 -0.71653 0.00000 0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71319 -0.00000 -0.00000 -2.81479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82770 ITER STEP NUMBER 2 vtorho: nnsclo_now = 2, note that nnsclo, dbl_nnsclo, istep= 0 0 2 newocc: new Fermi energy is -0.111051 (Ha), -3.021856 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05930 0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.05930 0.00189 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 1.83887 -0.00000 0.00000 -0.09121 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.00523 -0.00000 -0.00000 -0.05125 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 1.83880 0.00000 0.00000 -0.09120 -0.00000 0.00000 -0.09121 -0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67418 -4.24244 0.00000 0.00000 2.13785 -4.24244 1.72367 -0.00000 -0.00000 -0.86392 0.00000 -0.00000 0.06984 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.15469 -0.00000 2.13785 -0.86392 0.00000 -0.00000 0.43357 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05930 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.05930 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83887 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00523 0.00000 0.00000 -0.05125 0.00000 -0.00002 -0.00000 0.00000 0.00000 1.83880 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67418 -4.24244 0.00000 0.00000 2.13785 -4.24244 1.72367 0.00000 0.00000 -0.86392 0.00000 0.00000 0.06984 0.00000 0.00000 0.00000 0.00000 0.00000 0.15469 0.00000 2.13785 -0.86392 0.00000 0.00000 0.43357 Total charge density [el/Bohr^3] Maximum= 6.0773E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 2 -11.804330197973 -7.362E-09 1.672E-10 2.009E-08 9.050E-04 2.462E-03 scprqt: = -1.7272205E-02 hartree Pulay update with 1 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.643 0.357 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015485 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 8.07 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.13099 6.65926 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19068 -0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19157 -0.00000 -0.00000 -0.71653 0.00000 0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -2.81478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 ITER STEP NUMBER 3 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 3 newocc: new Fermi energy is -0.111049 (Ha), -3.021808 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 1.83887 0.00000 0.00000 -0.09121 -0.00000 -0.00000 -0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 -0.00000 -0.00002 -0.00000 0.00000 0.00000 1.83880 0.00000 -0.00000 -0.09120 0.00000 -0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.05125 -0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67415 -4.24242 -0.00000 0.00000 2.13784 -4.24242 1.72366 0.00000 -0.00000 -0.86391 -0.00000 0.00000 0.06984 0.00000 0.00000 0.00000 -0.00000 0.00000 0.15469 -0.00000 2.13784 -0.86391 0.00000 -0.00000 0.43357 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83887 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00002 -0.00000 0.00000 0.00000 1.83880 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67415 -4.24242 0.00000 0.00000 2.13784 -4.24242 1.72366 0.00000 0.00000 -0.86391 0.00000 0.00000 0.06984 0.00000 0.00000 0.00000 0.00000 0.00000 0.15469 0.00000 2.13784 -0.86391 0.00000 0.00000 0.43357 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 3 -11.804330197904 6.920E-11 8.830E-11 5.008E-10 1.203E-04 2.523E-03 scprqt: = -1.7272224E-02 hartree Pulay update with 2 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.23 -0.855E-01 -0.143 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015485 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.60 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.13099 6.65926 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19068 -0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19157 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -2.81479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 ITER STEP NUMBER 4 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 4 newocc: new Fermi energy is -0.111049 (Ha), -3.021810 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.05931 0.00189 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.83887 0.00000 0.00000 -0.09121 -0.00000 -0.00000 0.00000 -0.00000 0.00000 2.00522 0.00000 -0.00000 -0.05125 0.00000 -0.00002 -0.00000 0.00000 0.00000 1.83880 -0.00000 0.00000 -0.09120 0.00000 -0.00000 -0.09121 -0.00000 -0.00000 0.00452 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.05125 0.00000 0.00000 0.00131 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.09120 0.00000 -0.00000 0.00452 Atom # 2 10.67414 -4.24242 0.00000 -0.00000 2.13784 -4.24242 1.72366 -0.00000 0.00000 -0.86391 0.00000 -0.00000 0.06984 0.00000 0.00000 -0.00000 0.00000 0.00000 0.15469 -0.00000 2.13784 -0.86391 0.00000 -0.00000 0.43357 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83887 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00002 -0.00000 0.00000 0.00000 1.83880 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67414 -4.24242 0.00000 0.00000 2.13784 -4.24242 1.72366 0.00000 0.00000 -0.86391 0.00000 0.00000 0.06984 0.00000 0.00000 0.00000 0.00000 0.00000 0.15469 0.00000 2.13784 -0.86391 0.00000 0.00000 0.43357 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 4 -11.804330199493 -1.589E-09 1.333E-10 3.751E-12 8.261E-04 1.697E-03 scprqt: = -1.7272221E-02 hartree Pulay update with 3 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.16 -0.197 0.148E-01 0.179E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015485 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.65 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13099 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19068 -0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19157 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -2.81479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 ITER STEP NUMBER 5 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 5 newocc: new Fermi energy is -0.111049 (Ha), -3.021809 (eV) with nelect: 8.000000, after number of bisections: 35 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.05931 0.00189 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 1.83887 0.00000 -0.00000 -0.09121 -0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 -0.00000 -0.05125 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 1.83880 0.00000 -0.00000 -0.09120 -0.00000 0.00000 -0.09121 -0.00000 0.00000 0.00452 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.05125 -0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.09120 -0.00000 0.00000 0.00452 Atom # 2 10.67414 -4.24242 -0.00000 0.00000 2.13784 -4.24242 1.72366 0.00000 -0.00000 -0.86391 -0.00000 0.00000 0.06984 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.15469 0.00000 2.13784 -0.86391 -0.00000 0.00000 0.43357 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83887 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00002 -0.00000 0.00000 0.00000 1.83880 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67414 -4.24242 0.00000 0.00000 2.13784 -4.24242 1.72366 0.00000 0.00000 -0.86391 0.00000 0.00000 0.06984 0.00000 0.00000 0.00000 0.00000 0.00000 0.15469 0.00000 2.13784 -0.86391 0.00000 0.00000 0.43357 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 5 -11.804330199697 -2.040E-10 8.781E-11 3.726E-13 7.356E-04 9.615E-04 scprqt: = -1.7272218E-02 hartree Pulay update with 4 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.50 -0.549 0.591E-01 -0.187E-02 -0.537E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015485 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.61 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.13099 6.65926 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19068 -0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.19157 0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 0.00000 -2.82769 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -2.81479 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.71653 0.00000 -0.00000 -2.82769 ITER STEP NUMBER 6 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 6 newocc: new Fermi energy is -0.111049 (Ha), -3.021809 (eV) with nelect: 8.000000, after number of bisections: 34 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.05931 0.00189 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.83887 0.00000 -0.00000 -0.09121 -0.00000 0.00000 0.00000 -0.00000 0.00000 2.00522 0.00000 -0.00000 -0.05125 0.00000 -0.00002 -0.00000 -0.00000 0.00000 1.83880 0.00000 -0.00000 -0.09120 0.00000 -0.00000 -0.09121 -0.00000 0.00000 0.00452 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.05125 -0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 -0.00000 0.00000 0.00452 Atom # 2 10.67414 -4.24242 -0.00000 0.00000 2.13784 -4.24242 1.72366 0.00000 -0.00000 -0.86391 -0.00000 0.00000 0.06984 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.15469 0.00000 2.13784 -0.86391 -0.00000 0.00000 0.43357 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83887 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00002 -0.00000 0.00000 0.00000 1.83880 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67414 -4.24242 0.00000 0.00000 2.13784 -4.24242 1.72366 0.00000 0.00000 -0.86391 0.00000 0.00000 0.06984 0.00000 0.00000 0.00000 0.00000 0.00000 0.15469 0.00000 2.13784 -0.86391 0.00000 0.00000 0.43357 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 6 -11.804330199734 -3.697E-11 9.009E-11 1.085E-14 6.138E-04 3.477E-04 scprqt: = -1.7272215E-02 hartree Pulay update with 5 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.54 -0.783 0.266 -0.304E-01 0.133E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015485 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.62 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13099 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19068 -0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19157 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -2.81479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 ITER STEP NUMBER 7 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 7 newocc: new Fermi energy is -0.111049 (Ha), -3.021809 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 1.83887 0.00000 -0.00000 -0.09121 -0.00000 0.00000 -0.00000 0.00000 0.00000 2.00522 0.00000 -0.00000 -0.05125 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 1.83880 0.00000 0.00000 -0.09120 -0.00000 -0.00000 -0.09121 -0.00000 0.00000 0.00452 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.09120 -0.00000 0.00000 0.00452 Atom # 2 10.67414 -4.24242 0.00000 -0.00000 2.13784 -4.24242 1.72366 -0.00000 0.00000 -0.86391 0.00000 -0.00000 0.06984 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.15469 -0.00000 2.13784 -0.86391 0.00000 -0.00000 0.43357 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83887 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00002 -0.00000 0.00000 0.00000 1.83880 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67414 -4.24242 0.00000 0.00000 2.13784 -4.24242 1.72366 0.00000 0.00000 -0.86391 0.00000 0.00000 0.06984 0.00000 0.00000 0.00000 0.00000 0.00000 0.15469 0.00000 2.13784 -0.86391 0.00000 0.00000 0.43357 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 7 -11.804330199727 6.414E-12 4.694E-11 6.878E-16 2.715E-04 1.156E-04 scprqt: = -1.7272213E-02 hartree Pulay update with 6 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.14 -0.110 -0.436E-01 0.145E-01 -0.183E-03 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015485 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.76 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13099 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19068 -0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19157 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -2.81479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 ITER STEP NUMBER 8 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 8 newocc: new Fermi energy is -0.111049 (Ha), -3.021809 (eV) with nelect: 8.000000, after number of bisections: 34 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 1.83887 0.00000 0.00000 -0.09121 -0.00000 -0.00000 -0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 -0.00000 -0.00002 -0.00000 0.00000 0.00000 1.83880 -0.00000 -0.00000 -0.09120 0.00000 -0.00000 -0.09121 0.00000 -0.00000 0.00452 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.05125 -0.00000 -0.00000 0.00131 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67415 -4.24242 -0.00000 -0.00000 2.13784 -4.24242 1.72366 0.00000 0.00000 -0.86391 -0.00000 0.00000 0.06984 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.15469 -0.00000 2.13784 -0.86391 -0.00000 -0.00000 0.43357 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83887 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00002 -0.00000 0.00000 0.00000 1.83880 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67415 -4.24242 0.00000 0.00000 2.13784 -4.24242 1.72366 0.00000 0.00000 -0.86391 0.00000 0.00000 0.06984 0.00000 0.00000 0.00000 0.00000 0.00000 0.15469 0.00000 2.13784 -0.86391 0.00000 0.00000 0.43357 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 8 -11.804330199734 -6.478E-12 4.499E-11 3.412E-16 7.694E-05 8.042E-05 scprqt: = -1.7272213E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.533 0.661 -0.260 0.975E-01 -0.349E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015485 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.63 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13099 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 0.00000 -0.00000 -0.71653 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.19068 -0.00000 0.00000 -0.71318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19157 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.71653 0.00000 -0.00000 -2.82769 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.71318 -0.00000 0.00000 -2.81479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 ITER STEP NUMBER 9 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 9 newocc: new Fermi energy is -0.111049 (Ha), -3.021809 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.05931 0.00189 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83887 -0.00000 -0.00000 -0.09121 0.00000 0.00000 0.00000 -0.00000 -0.00000 2.00522 -0.00000 -0.00000 -0.05125 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 1.83880 0.00000 -0.00000 -0.09120 0.00000 0.00000 -0.09121 -0.00000 0.00000 0.00452 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.05125 -0.00000 0.00000 0.00131 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 -0.00000 -0.00000 0.00452 Atom # 2 10.67414 -4.24242 0.00000 0.00000 2.13784 -4.24242 1.72366 -0.00000 -0.00000 -0.86391 0.00000 -0.00000 0.06984 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.15469 0.00000 2.13784 -0.86391 0.00000 0.00000 0.43357 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83887 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00002 -0.00000 0.00000 0.00000 1.83880 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67414 -4.24242 0.00000 0.00000 2.13784 -4.24242 1.72366 0.00000 0.00000 -0.86391 0.00000 0.00000 0.06984 0.00000 0.00000 0.00000 0.00000 0.00000 0.15469 0.00000 2.13784 -0.86391 0.00000 0.00000 0.43357 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 9 -11.804330199731 3.087E-12 2.258E-11 8.016E-17 1.450E-05 7.847E-05 scprqt: = -1.7272213E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.21 0.280 -0.553 0.521E-01 0.162E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015485 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.69 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.13099 6.65926 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19068 -0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19157 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -2.81479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 ITER STEP NUMBER 10 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 10 newocc: new Fermi energy is -0.111049 (Ha), -3.021809 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.05931 0.00189 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 1.83887 -0.00000 -0.00000 -0.09121 0.00000 0.00000 0.00000 -0.00000 -0.00000 2.00522 0.00000 -0.00000 -0.05125 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 1.83880 -0.00000 -0.00000 -0.09120 0.00000 -0.00000 -0.09121 -0.00000 -0.00000 0.00452 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.05125 -0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.09120 -0.00000 0.00000 0.00452 Atom # 2 10.67414 -4.24242 0.00000 0.00000 2.13784 -4.24242 1.72366 -0.00000 -0.00000 -0.86391 0.00000 -0.00000 0.06984 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.15469 -0.00000 2.13784 -0.86391 -0.00000 -0.00000 0.43357 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83887 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00002 -0.00000 0.00000 0.00000 1.83880 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67414 -4.24242 0.00000 0.00000 2.13784 -4.24242 1.72366 0.00000 0.00000 -0.86391 0.00000 0.00000 0.06984 0.00000 0.00000 0.00000 0.00000 0.00000 0.15469 0.00000 2.13784 -0.86391 0.00000 0.00000 0.43357 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 10 -11.804330199733 -1.886E-12 2.857E-11 2.576E-17 2.112E-05 7.538E-05 scprqt: = -1.7272213E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.562 0.305 0.176 -0.289E-01 -0.187E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015485 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.56 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13099 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19068 -0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19157 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -2.81479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 ITER STEP NUMBER 11 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 11 newocc: new Fermi energy is -0.111049 (Ha), -3.021809 (eV) with nelect: 8.000000, after number of bisections: 33 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.05931 0.00189 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 1.83887 0.00000 -0.00000 -0.09121 -0.00000 0.00000 0.00000 -0.00000 0.00000 2.00522 0.00000 -0.00000 -0.05125 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 1.83880 0.00000 -0.00000 -0.09120 -0.00000 -0.00000 -0.09121 -0.00000 0.00000 0.00452 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.05125 -0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.09120 -0.00000 0.00000 0.00452 Atom # 2 10.67414 -4.24242 0.00000 -0.00000 2.13784 -4.24242 1.72366 -0.00000 0.00000 -0.86391 0.00000 -0.00000 0.06984 0.00000 0.00000 -0.00000 0.00000 0.00000 0.15469 -0.00000 2.13784 -0.86391 0.00000 -0.00000 0.43357 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83887 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00002 -0.00000 0.00000 0.00000 1.83880 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67414 -4.24242 0.00000 0.00000 2.13784 -4.24242 1.72366 0.00000 0.00000 -0.86391 0.00000 0.00000 0.06984 0.00000 0.00000 0.00000 0.00000 0.00000 0.15469 0.00000 2.13784 -0.86391 0.00000 0.00000 0.43357 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 11 -11.804330199733 -6.679E-13 1.610E-11 1.507E-16 2.818E-06 7.567E-05 scprqt: = -1.7272213E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.622E-01 0.533 0.284 0.172 -0.381E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015485 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.55 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.13099 6.65926 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19068 -0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19157 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -2.81479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 ITER STEP NUMBER 12 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 12 newocc: new Fermi energy is -0.111049 (Ha), -3.021809 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 1.83887 0.00000 -0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 -0.00000 -0.00000 -0.05125 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 1.83880 -0.00000 0.00000 -0.09120 -0.00000 -0.00000 -0.09121 -0.00000 -0.00000 0.00452 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.05125 0.00000 -0.00000 0.00131 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 -0.00000 0.00452 Atom # 2 10.67414 -4.24242 0.00000 0.00000 2.13784 -4.24242 1.72366 -0.00000 -0.00000 -0.86391 0.00000 -0.00000 0.06984 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.15469 0.00000 2.13784 -0.86391 0.00000 0.00000 0.43357 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83887 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00002 -0.00000 0.00000 0.00000 1.83880 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 2 10.67414 -4.24242 0.00000 0.00000 2.13784 -4.24242 1.72366 0.00000 0.00000 -0.86391 0.00000 0.00000 0.06984 0.00000 0.00000 0.00000 0.00000 0.00000 0.15469 0.00000 2.13784 -0.86391 0.00000 0.00000 0.43357 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 12 -11.804330199733 1.954E-14 1.420E-11 7.972E-17 2.701E-07 7.559E-05 scprqt: = -1.7272213E-02 hartree At SCF step 12, forces are converged : for the second time, max diff in force= 2.701E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.35981172E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.53028439E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.77067565E-07 sigma(2 1)= 0.00000000E+00 fftdatar_write: About to write data to: aiidao_TIM5_DEN with iomode: IO_MODE_FORTRAN IO operation completed. cpu: 0.09 [s] , wall: 0.09 [s] <<< TIME - Creating netcdf file WITHOUT MPI-IO support: aiidao_GSR.nc Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.20000 2.69401076 2 0.89889 0.47974494 3 0.89889 0.47725286 4 0.89889 0.47725286 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.220486503886723 Compensation charge over fine fft grid = 0.220499235352699 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.67587 2.13099 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.13099 6.65926 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19156 0.00000 0.00000 -0.71653 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19068 0.00000 0.00000 -0.71318 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19157 0.00000 0.00000 -0.71653 0.00000 0.00000 -0.71653 0.00000 0.00000 -2.82769 0.00000 0.00000 0.00000 0.00000 0.00000 -0.71318 0.00000 0.00000 -2.81479 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71653 0.00000 0.00000 -2.82769 Atom # 4 -0.01896 -0.02815 -0.00036 0.00000 0.00021 -0.02815 -0.04158 -0.00056 0.00000 0.00032 -0.00036 -0.00056 -0.00005 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00021 0.00032 0.00003 0.00000 -0.00002 Augmentation waves occupancies Rhoij: Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83887 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00002 -0.00000 0.00000 0.00000 1.83880 0.00000 0.00000 -0.09120 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09120 0.00000 0.00000 0.00452 Atom # 4 10.66709 -4.23875 1.85056 0.00000 -1.06933 -4.23875 1.72191 -0.74767 0.00000 0.43210 1.85056 -0.74767 0.34259 0.00000 -0.15762 0.00000 0.00000 0.00000 0.15476 0.00000 -1.06933 0.43210 -0.15762 0.00000 0.16083 Write iteration in HIST netCDF file ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 9.26132411514498E-05 -4.82661014000704E-19 1.06989123541934E-31 -1.89763829246183E+00 -4.82661014000704E-19 1.06989123541934E-31 9.48772838193043E-01 1.64352874450054E+00 1.06989123541934E-31 9.48772838193043E-01 -1.64352874450054E+00 -3.20967370625803E-31 Reduced coordinates (xred) 3.26725444301253E-06 -1.70275472800257E-20 3.77441373285670E-33 -6.69457959271470E-02 -1.70275472800257E-20 3.77441373285670E-33 3.34712642863520E-02 5.79811971368861E-02 3.77441373285670E-33 3.34712642863520E-02 -5.79811971368861E-02 -1.13232411985701E-32 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.55889E-05 3.05543E-05 (free atoms) -7.55889109614643E-05 -0.00000000000000E+00 -0.00000000000000E+00 5.46229715060659E-05 -0.00000000000000E+00 -0.00000000000000E+00 1.04829697276992E-05 3.38058745002794E-05 -0.00000000000000E+00 1.04829697276992E-05 -3.38058745002794E-05 -0.00000000000000E+00 Reduced forces (fred) 2.14263509663937E-03 0.00000000000000E+00 0.00000000000000E+00 -1.54833684389626E-03 -0.00000000000000E+00 -0.00000000000000E+00 -2.97149126371554E-04 -9.58257663135426E-04 -0.00000000000000E+00 -2.97149126371554E-04 9.58257663135426E-04 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.18043301997333E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.18999E-08 Relative =-2.70239E-09 fconv : at Broyd/MD step 5, gradients have not converged yet. max grad (force/stress) = 7.5589E-05 > tolmxf= 5.0000E-05 ha/bohr (free atoms) EXIT: 1 1 mover: previous time step took 01:23 [minutes] --- Iteration: ( 6/1000) Internal Cycle: (1/1) -------------------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 6.93975196978547E-05 -4.82785846939943E-19 1.30922368007494E-31 -1.89762209905079E+00 -4.82785846939943E-19 1.30922368007494E-31 9.48776349348250E-01 1.64354159724916E+00 1.30922368007494E-31 9.48776349348250E-01 -1.64354159724916E+00 -3.92767104022481E-31 Reduced coordinates (xred) 2.44823906115195E-06 -1.70319511964667E-20 4.61874223646592E-33 -6.69452246482077E-02 -1.70319511964667E-20 4.61874223646592E-33 3.34713881545733E-02 5.79816505623305E-02 4.61874223646592E-33 3.34713881545733E-02 -5.79816505623305E-02 -1.38562267093978E-32 ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- FFT (fine) grid used in SCF cycle: getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 162 162 162 ecut(hartree)= 40.000 => boxcut(ratio)= 2.00738 --- !WARNING src_file: m_paw_tools.F90 src_line: 208 message: | PAW SPHERES ARE OVERLAPPING! There are 3 pairs of overlapping atoms. The maximum overlap percentage is obtained for the atoms 1 and 2. | Distance between atoms 1 and 2 is : 1.89769 | PAW radius of the sphere around atom 1 is: 1.20000 | PAW radius of the sphere around atom 2 is: 0.89889 | This leads to a (voluminal) overlap ratio of 2.07 % ... Overlap ratio seems to be acceptable (less than value of "pawovlp" input parameter): execution will continue. But be aware that results might be approximate, and even inaccurate (depending on your physical system) ! Extrapolating rho(t+dt) using atomic densities taken from pseudos --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015475 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.13099 6.65926 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19068 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19157 0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 0.00000 -2.82769 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.71318 0.00000 -0.00000 -2.81479 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71653 0.00000 0.00000 -2.82769 ITER STEP NUMBER 1 vtorho: nnsclo_now = 2, note that nnsclo, dbl_nnsclo, istep= 0 0 1 newocc: new Fermi energy is -0.111049 (Ha), -3.021806 (eV) with nelect: 8.000000, after number of bisections: 30 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00004 0.00000 -0.00000 0.00001 -0.05931 0.00189 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 1.83884 -0.00000 0.00000 -0.09121 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00004 -0.00000 0.00000 0.00000 1.83882 0.00000 -0.00000 -0.09121 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.05125 -0.00000 -0.00000 0.00131 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.09121 -0.00000 -0.00000 0.00452 Atom # 2 10.67460 -4.24262 0.00000 -0.00000 2.13800 -4.24262 1.72374 -0.00000 0.00000 -0.86398 0.00000 -0.00000 0.06985 0.00000 0.00000 -0.00000 0.00000 0.00000 0.15471 -0.00000 2.13800 -0.86398 0.00000 -0.00000 0.43361 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83884 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00004 -0.00000 0.00000 0.00000 1.83882 0.00000 0.00000 -0.09121 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 Atom # 2 10.67460 -4.24262 0.00000 0.00000 2.13800 -4.24262 1.72374 0.00000 0.00000 -0.86398 0.00000 0.00000 0.06985 0.00000 0.00000 0.00000 0.00000 0.00000 0.15471 0.00000 2.13800 -0.86398 0.00000 0.00000 0.43361 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 1 -11.804330203399 -1.180E+01 8.679E-12 1.134E-10 4.107E-04 3.769E-04 scprqt: = -1.7272206E-02 hartree Simple mixing update: residual square of the potential: 1.1454414331475412E-017 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015475 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 12.15 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13099 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19068 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19157 -0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -2.81479 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82769 ITER STEP NUMBER 2 vtorho: nnsclo_now = 2, note that nnsclo, dbl_nnsclo, istep= 0 0 2 newocc: new Fermi energy is -0.111049 (Ha), -3.021810 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 -0.00000 -0.00000 -0.00004 -0.00000 -0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 1.83884 -0.00000 0.00000 -0.09121 0.00000 0.00000 -0.00000 0.00000 -0.00000 2.00522 0.00000 -0.00000 -0.05125 -0.00000 -0.00004 -0.00000 0.00000 0.00000 1.83882 -0.00000 -0.00000 -0.09121 -0.00000 -0.00000 -0.09121 -0.00000 -0.00000 0.00452 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.05125 -0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.09121 -0.00000 0.00000 0.00452 Atom # 2 10.67460 -4.24262 -0.00000 0.00000 2.13800 -4.24262 1.72374 0.00000 -0.00000 -0.86398 -0.00000 0.00000 0.06985 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.15471 -0.00000 2.13800 -0.86398 -0.00000 -0.00000 0.43361 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83884 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00004 -0.00000 0.00000 0.00000 1.83882 0.00000 0.00000 -0.09121 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 Atom # 2 10.67460 -4.24262 0.00000 0.00000 2.13800 -4.24262 1.72374 0.00000 0.00000 -0.86398 0.00000 0.00000 0.06985 0.00000 0.00000 0.00000 0.00000 0.00000 0.15471 0.00000 2.13800 -0.86398 0.00000 0.00000 0.43361 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 2 -11.804330203651 -2.520E-10 4.870E-12 2.793E-11 6.382E-05 3.888E-04 scprqt: = -1.7272204E-02 hartree Pulay update with 1 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.803 0.197 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015475 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 8.05 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.13099 6.65926 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19156 -0.00000 0.00000 -0.71653 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.19068 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19157 0.00000 0.00000 -0.71653 0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82769 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -2.81479 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71653 0.00000 0.00000 -2.82769 ITER STEP NUMBER 3 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 3 newocc: new Fermi energy is -0.111049 (Ha), -3.021808 (eV) with nelect: 8.000000, after number of bisections: 30 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 -0.00000 -0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 1.83884 0.00000 -0.00000 -0.09121 0.00000 0.00000 -0.00000 -0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 -0.00000 -0.00004 -0.00000 -0.00000 0.00000 1.83882 0.00000 -0.00000 -0.09121 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.05125 -0.00000 -0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.09121 -0.00000 0.00000 0.00452 Atom # 2 10.67460 -4.24262 -0.00000 0.00000 2.13800 -4.24262 1.72374 0.00000 -0.00000 -0.86398 -0.00000 0.00000 0.06985 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.15471 -0.00000 2.13800 -0.86398 0.00000 -0.00000 0.43361 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83884 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00004 -0.00000 0.00000 0.00000 1.83882 0.00000 0.00000 -0.09121 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 Atom # 2 10.67460 -4.24262 0.00000 0.00000 2.13800 -4.24262 1.72374 0.00000 0.00000 -0.86398 0.00000 0.00000 0.06985 0.00000 0.00000 0.00000 0.00000 0.00000 0.15471 0.00000 2.13800 -0.86398 0.00000 0.00000 0.43361 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 3 -11.804330203651 -4.441E-14 5.039E-12 4.253E-12 6.152E-05 3.396E-04 scprqt: = -1.7272205E-02 hartree Pulay update with 2 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.05 0.130 -0.180 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015475 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.51 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13099 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 0.00000 -0.00000 -0.71653 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.19068 -0.00000 0.00000 -0.71318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19157 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.71653 0.00000 -0.00000 -2.82769 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.71318 -0.00000 0.00000 -2.81479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 ITER STEP NUMBER 4 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 4 newocc: new Fermi energy is -0.111049 (Ha), -3.021808 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 -0.00000 0.00000 -0.00004 -0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.83884 0.00000 0.00000 -0.09121 -0.00000 -0.00000 0.00000 -0.00000 0.00000 2.00522 -0.00000 -0.00000 -0.05125 0.00000 -0.00004 -0.00000 0.00000 -0.00000 1.83882 -0.00000 0.00000 -0.09121 -0.00000 -0.00000 -0.09121 -0.00000 -0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.05125 0.00000 0.00000 0.00131 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.09121 0.00000 -0.00000 0.00452 Atom # 2 10.67460 -4.24262 0.00000 -0.00000 2.13800 -4.24262 1.72374 -0.00000 0.00000 -0.86398 0.00000 -0.00000 0.06985 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.15471 -0.00000 2.13800 -0.86398 -0.00000 -0.00000 0.43361 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83884 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00004 -0.00000 0.00000 0.00000 1.83882 0.00000 0.00000 -0.09121 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 Atom # 2 10.67460 -4.24262 0.00000 0.00000 2.13800 -4.24262 1.72374 0.00000 0.00000 -0.86398 0.00000 0.00000 0.06985 0.00000 0.00000 0.00000 0.00000 0.00000 0.15471 0.00000 2.13800 -0.86398 0.00000 0.00000 0.43361 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 4 -11.804330203708 -5.749E-11 4.413E-12 2.702E-14 1.196E-04 2.200E-04 scprqt: = -1.7272205E-02 hartree Pulay update with 3 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.26 -0.268 -0.331E-01 0.406E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015475 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.44 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13099 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 0.00000 -0.00000 -0.71653 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.19068 0.00000 0.00000 -0.71318 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19157 -0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 0.00000 -0.00000 -2.82769 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.71318 0.00000 0.00000 -2.81479 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82769 ITER STEP NUMBER 5 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 5 newocc: new Fermi energy is -0.111049 (Ha), -3.021808 (eV) with nelect: 8.000000, after number of bisections: 37 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00004 0.00000 -0.00000 0.00001 -0.05931 0.00189 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 1.83884 0.00000 0.00000 -0.09121 -0.00000 0.00000 0.00000 -0.00000 0.00000 2.00522 -0.00000 0.00000 -0.05125 0.00000 -0.00004 -0.00000 0.00000 -0.00000 1.83882 -0.00000 0.00000 -0.09121 0.00000 -0.00000 -0.09121 0.00000 -0.00000 0.00452 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.05125 0.00000 -0.00000 0.00131 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09121 0.00000 -0.00000 0.00452 Atom # 2 10.67460 -4.24262 -0.00000 -0.00000 2.13800 -4.24262 1.72374 -0.00000 -0.00000 -0.86398 -0.00000 -0.00000 0.06985 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.15471 -0.00000 2.13800 -0.86398 0.00000 -0.00000 0.43361 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83884 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00004 -0.00000 0.00000 0.00000 1.83882 0.00000 0.00000 -0.09121 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 Atom # 2 10.67460 -4.24262 0.00000 0.00000 2.13800 -4.24262 1.72374 0.00000 0.00000 -0.86398 0.00000 0.00000 0.06985 0.00000 0.00000 0.00000 0.00000 0.00000 0.15471 0.00000 2.13800 -0.86398 0.00000 0.00000 0.43361 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 5 -11.804330203711 -2.787E-12 3.768E-12 2.553E-15 1.141E-04 1.059E-04 scprqt: = -1.7272205E-02 hartree Pulay update with 4 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.49 -0.561 0.729E-01 0.114E-01 -0.109E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015475 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.46 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.13099 6.65926 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19068 -0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.19157 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71318 -0.00000 -0.00000 -2.81479 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 ITER STEP NUMBER 6 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 6 newocc: new Fermi energy is -0.111049 (Ha), -3.021808 (eV) with nelect: 8.000000, after number of bisections: 31 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 -0.00000 -0.00004 -0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 1.83884 -0.00000 0.00000 -0.09121 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.00522 -0.00000 0.00000 -0.05125 -0.00000 -0.00004 -0.00000 0.00000 -0.00000 1.83882 -0.00000 -0.00000 -0.09121 -0.00000 -0.00000 -0.09121 0.00000 -0.00000 0.00452 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.05125 -0.00000 -0.00000 0.00131 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.09121 0.00000 0.00000 0.00452 Atom # 2 10.67460 -4.24262 0.00000 -0.00000 2.13800 -4.24262 1.72374 -0.00000 0.00000 -0.86398 0.00000 -0.00000 0.06985 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.15471 0.00000 2.13800 -0.86398 0.00000 0.00000 0.43361 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83884 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00004 -0.00000 0.00000 0.00000 1.83882 0.00000 0.00000 -0.09121 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 Atom # 2 10.67460 -4.24262 0.00000 0.00000 2.13800 -4.24262 1.72374 0.00000 0.00000 -0.86398 0.00000 0.00000 0.06985 0.00000 0.00000 0.00000 0.00000 0.00000 0.15471 0.00000 2.13800 -0.86398 0.00000 0.00000 0.43361 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 6 -11.804330203712 -9.290E-13 2.912E-12 1.660E-16 8.335E-05 4.704E-05 scprqt: = -1.7272205E-02 hartree Pulay update with 5 previous iterations: mixing of old trial potential: alpha(m:m-4)= 1.40 -0.559 0.186 -0.243E-01 -0.437E-02 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015475 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.54 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13099 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 0.00000 -0.00000 -0.71653 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.19068 0.00000 0.00000 -0.71318 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19157 -0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 0.00000 -0.00000 -2.82769 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.71318 0.00000 0.00000 -2.81479 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82769 ITER STEP NUMBER 7 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 7 newocc: new Fermi energy is -0.111049 (Ha), -3.021808 (eV) with nelect: 8.000000, after number of bisections: 36 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 -0.00000 -0.00004 0.00000 -0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.83884 -0.00000 0.00000 -0.09121 0.00000 0.00000 -0.00000 0.00000 -0.00000 2.00522 0.00000 0.00000 -0.05125 -0.00000 -0.00004 -0.00000 0.00000 0.00000 1.83882 -0.00000 -0.00000 -0.09121 0.00000 0.00000 -0.09121 0.00000 -0.00000 0.00452 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.05125 -0.00000 -0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.09121 0.00000 0.00000 0.00452 Atom # 2 10.67460 -4.24262 -0.00000 -0.00000 2.13800 -4.24262 1.72374 0.00000 0.00000 -0.86398 -0.00000 0.00000 0.06985 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.15471 -0.00000 2.13800 -0.86398 -0.00000 -0.00000 0.43361 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83884 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00004 -0.00000 0.00000 0.00000 1.83882 0.00000 0.00000 -0.09121 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 Atom # 2 10.67460 -4.24262 0.00000 0.00000 2.13800 -4.24262 1.72374 0.00000 0.00000 -0.86398 0.00000 0.00000 0.06985 0.00000 0.00000 0.00000 0.00000 0.00000 0.15471 0.00000 2.13800 -0.86398 0.00000 0.00000 0.43361 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 7 -11.804330203712 -3.286E-13 1.969E-12 1.469E-16 3.161E-05 4.474E-05 scprqt: = -1.7272205E-02 hartree Pulay update with 6 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.328 0.864 -0.260 0.803E-01 -0.121E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015475 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.57 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13099 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19068 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19157 -0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -2.81479 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82769 ITER STEP NUMBER 8 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 8 newocc: new Fermi energy is -0.111049 (Ha), -3.021808 (eV) with nelect: 8.000000, after number of bisections: 33 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 -0.00000 0.00000 -0.00004 0.00000 -0.00000 0.00001 -0.05931 0.00189 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.83884 0.00000 0.00000 -0.09121 -0.00000 -0.00000 0.00000 -0.00000 0.00000 2.00522 0.00000 -0.00000 -0.05125 0.00000 -0.00004 -0.00000 0.00000 0.00000 1.83882 -0.00000 -0.00000 -0.09121 0.00000 -0.00000 -0.09121 -0.00000 -0.00000 0.00452 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.05125 -0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 Atom # 2 10.67460 -4.24262 0.00000 -0.00000 2.13800 -4.24262 1.72374 -0.00000 0.00000 -0.86398 0.00000 -0.00000 0.06985 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.15471 0.00000 2.13800 -0.86398 0.00000 0.00000 0.43361 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83884 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00004 -0.00000 0.00000 0.00000 1.83882 0.00000 0.00000 -0.09121 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 Atom # 2 10.67460 -4.24262 0.00000 0.00000 2.13800 -4.24262 1.72374 0.00000 0.00000 -0.86398 0.00000 0.00000 0.06985 0.00000 0.00000 0.00000 0.00000 0.00000 0.15471 0.00000 2.13800 -0.86398 0.00000 0.00000 0.43361 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 8 -11.804330203711 1.320E-12 1.131E-12 2.099E-16 1.319E-06 4.459E-05 scprqt: = -1.7272205E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential: alpha(m:m-4)= 0.136 0.221 0.817 -0.236 0.738E-01 --- !WARNING src_file: m_drivexc.F90 src_line: 707 message: | Density went too small (lower than xc_denpos) at 2015475 points and was set to xc_denpos = 1.00E-14. Lowest was -0.23E-04. Likely due to too low boxcut or too low ecut for pseudopotential core charge. ... scfcv_core: previous iteration took 6.50 [s] average electrostatic smooth potential [Ha] , [eV] 0.000000 0.000000 ****** Psp strength Dij in Ha (atom 1) ***** 0.67587 2.13099 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.13099 6.65926 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.19156 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.19068 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.19157 -0.00000 0.00000 -0.71653 -0.00000 -0.00000 -0.71653 -0.00000 -0.00000 -2.82769 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.71318 0.00000 -0.00000 -2.81479 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.71653 -0.00000 0.00000 -2.82769 ITER STEP NUMBER 9 vtorho: nnsclo_now = 1, note that nnsclo, dbl_nnsclo, istep= 0 0 9 newocc: new Fermi energy is -0.111049 (Ha), -3.021808 (eV) with nelect: 8.000000, after number of bisections: 35 mkrho: echo density (plane-wave part only) Total charge density [el/Bohr^3] Maximum= 4.8631E-01 at reduced coord. 0.0000 0.0000 0.9750 Minimum= 0.0000E+00 at reduced coord. 0.3250 0.0000 0.0000 Integrated= 7.7795E+00 PAW TEST: ========= Values of RHOIJ before symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 -0.00000 -0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 1.83884 0.00000 0.00000 -0.09121 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 2.00522 0.00000 -0.00000 -0.05125 0.00000 -0.00004 -0.00000 0.00000 0.00000 1.83882 -0.00000 0.00000 -0.09121 0.00000 -0.00000 -0.09121 -0.00000 -0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.05125 0.00000 0.00000 0.00131 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.09121 0.00000 -0.00000 0.00452 Atom # 2 10.67460 -4.24262 -0.00000 -0.00000 2.13800 -4.24262 1.72374 0.00000 0.00000 -0.86398 -0.00000 0.00000 0.06985 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.15471 -0.00000 2.13800 -0.86398 -0.00000 -0.00000 0.43361 PAW TEST: ========= Values of RHOIJ after symetrization ========= Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83884 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00004 -0.00000 0.00000 0.00000 1.83882 0.00000 0.00000 -0.09121 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 Atom # 2 10.67460 -4.24262 0.00000 0.00000 2.13800 -4.24262 1.72374 0.00000 0.00000 -0.86398 0.00000 0.00000 0.06985 0.00000 0.00000 0.00000 0.00000 0.00000 0.15471 0.00000 2.13800 -0.86398 0.00000 0.00000 0.43361 Total charge density [el/Bohr^3] Maximum= 6.0772E-01 at reduced coord. 0.0000 0.0000 0.9815 Minimum= 0.0000E+00 at reduced coord. 0.3210 0.0000 0.0000 Integrated= 8.0000E+00 Computing residual forces using atomic densities taken from pseudos ETOT 9 -11.804330203711 -6.093E-13 1.141E-12 4.690E-17 6.598E-08 4.454E-05 scprqt: = -1.7272205E-02 hartree At SCF step 9, forces are converged : for the second time, max diff in force= 6.598E-08 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.37014699E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.51610882E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.77066216E-07 sigma(2 1)= 0.00000000E+00 fftdatar_write: About to write data to: aiidao_TIM6_DEN with iomode: IO_MODE_FORTRAN IO operation completed. cpu: 0.09 [s] , wall: 0.09 [s] <<< TIME - Creating netcdf file WITHOUT MPI-IO support: aiidao_GSR.nc Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.20000 2.69400824 2 0.89889 0.47975653 3 0.89889 0.47724689 4 0.89889 0.47724689 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.220486132609494 Compensation charge over fine fft grid = 0.220498867298316 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.67587 2.13099 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.13099 6.65926 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.19156 0.00000 0.00000 -0.71653 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19068 0.00000 0.00000 -0.71318 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.19157 0.00000 0.00000 -0.71653 0.00000 0.00000 -0.71653 0.00000 0.00000 -2.82769 0.00000 0.00000 0.00000 0.00000 0.00000 -0.71318 0.00000 0.00000 -2.81479 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.71653 0.00000 0.00000 -2.82769 Atom # 4 -0.01896 -0.02815 -0.00036 0.00000 0.00021 -0.02815 -0.04158 -0.00056 0.00000 0.00032 -0.00036 -0.00056 -0.00005 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00021 0.00032 0.00003 0.00000 -0.00002 Augmentation waves occupancies Rhoij: Atom # 1 1.85741 -0.05931 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.05931 0.00189 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.83884 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00000 0.00000 0.00000 2.00522 0.00000 0.00000 -0.05125 0.00000 -0.00004 -0.00000 0.00000 0.00000 1.83882 0.00000 0.00000 -0.09121 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05125 0.00000 0.00000 0.00131 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.09121 0.00000 0.00000 0.00452 Atom # 4 10.66680 -4.23863 1.85047 0.00000 -1.06930 -4.23863 1.72185 -0.74764 0.00000 0.43209 1.85047 -0.74764 0.34257 0.00000 -0.15761 0.00000 0.00000 0.00000 0.15475 0.00000 -1.06930 0.43209 -0.15761 0.00000 0.16082 Write iteration in HIST netCDF file ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 6.93975196978547E-05 -4.82785846939943E-19 1.30922368007494E-31 -1.89762209905079E+00 -4.82785846939943E-19 1.30922368007494E-31 9.48776349348250E-01 1.64354159724916E+00 1.30922368007494E-31 9.48776349348250E-01 -1.64354159724916E+00 -3.92767104022481E-31 Reduced coordinates (xred) 2.44823906115195E-06 -1.70319511964667E-20 4.61874223646592E-33 -6.69452246482077E-02 -1.70319511964667E-20 4.61874223646592E-33 3.34713881545733E-02 5.79816505623305E-02 4.61874223646592E-33 3.34713881545733E-02 -5.79816505623305E-02 -1.38562267093978E-32 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.45403E-05 1.56951E-05 (free atoms) -4.45402544590482E-05 -0.00000000000000E+00 -0.00000000000000E+00 2.28571410743185E-05 -0.00000000000000E+00 -0.00000000000000E+00 1.08415566923648E-05 1.03599611804880E-05 -0.00000000000000E+00 1.08415566923648E-05 -1.03599611804880E-05 -0.00000000000000E+00 Reduced forces (fred) 1.26253323673174E-03 0.00000000000000E+00 0.00000000000000E+00 -6.47906049336252E-04 -0.00000000000000E+00 -0.00000000000000E+00 -3.07313593697744E-04 -2.93662339393294E-04 -0.00000000000000E+00 -3.07313593697744E-04 2.93662339393294E-04 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.18043302037114E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.97819E-09 Relative =-3.37011E-10 At Broyd/MD step 6, gradients are converged : max grad (force/stress) = 4.4540E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- === Gap info === >>>> For spin 1 Minimum direct gap = 4.6573 [eV], located at k-point : 0.0000 0.0000 0.0000 Fundamental gap = 4.6573 [eV], Top of valence bands at : 0.0000 0.0000 0.0000 Bottom of conduction at : 0.0000 0.0000 0.0000 Mean square residual over all n,k,spin= 95.121E-15; max= 11.415E-13 0.0000 0.0000 0.0000 1 1.14146E-12 kpt; spin; max resid(k); each band: 4.14E-23 4.36E-23 2.39E-23 4.38E-24 1.15E-21 1.90E-21 1.09E-19 7.52E-19 2.34E-20 4.37E-20 2.91E-21 1.14E-12 outwf: writing wavefunctions to: aiidao_WFK with iomode: IO_MODE_MPI -------------------------------------------------------------------------- mpirun noticed that process rank 1 with PID 2324 on node f63603af2437 exited on signal 6 (Aborted). --------------------------------------------------------------------------