vasp.6.3.0 20Jan22 (build Dec 17 2024 08:55:10) complex executed on LinuxIFC date 2024.12.25 22:37:18 running on 64 total cores distrk: each k-point on 32 cores, 2 groups distr: one band on NCORE= 32 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: LREAL = Auto (Projection operators: automatic) PREC = Accurate ENCUT = 700 (Cut-off energy for plane wave basis set, in eV) LWAVE = .FALSE. (Write WAVECAR or not) LCHARG = .FALSE. (Write CHGCAR or not) ADDGRID = .TRUE. (Increase grid, helps GGA convergence) IALGO = 38 NELM = 1000 IVDW = 11 ISMEAR = 0 SIGMA = 0.05 EDIFF = 1E-06 EDIFFG = -1E-02 IBRION = -1 NSW = 0 PSTRESS = 0 ISIF = 2 ISYM = 0 KPAR = 2 NCORE = 32 KSPACING = 0.5 KGAMMA = .TRUE. POTCAR: PAW_PBE Li_sv 10Sep2004 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE F_s 06Sep2000 POTCAR: PAW_PBE Na_sv 28Sep2000 POTCAR: PAW_PBE Mg_sv 12Apr2007 POTCAR: PAW_PBE Al 04Jan2001 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Ca_sv 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Li_sv 10Sep2004 SHA256 = 7e51fe1804c037e1dccc81a9c376d94d693a7559600c847f4b41960edb8ab895 Li_sv/POTCAR COPYR = (c) Copyright 10Sep2004 Georg Kresse COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file. VRHFIN =Li: 1s2s2p LEXCH = PE EATOM = 202.7858 eV, 14.9043 Ry TITEL = PAW_PBE Li_sv 10Sep2004 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 7.010; ZVAL = 3.000 mass and valenz RCORE = 1.700 outmost cutoff radius RWIGS = 2.050; RWIGS = 1.085 wigner-seitz radius (au A) ENMAX = 499.034; ENMIN = 374.276 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 628.945 RMAX = 1.732 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.728 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -51.8549 2.0000 2 0 0.50 -2.8742 1.0000 2 1 0.50 -1.3606 0.0000 3 2 1.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 0 -51.8548813 23 1.400 0 -2.8742052 23 1.700 1 -1.3605826 23 1.400 2 -1.3605826 23 1.400 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 SHA256 = 818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR COPYR = (c) Copyright 08Apr2002 Georg Kresse COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file. VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F_s 06Sep2000 SHA256 = 677f6dfd0d99a2344b18d4707e07e754cca13e0008ea1b282ae458752b6189d3 F_s/POTCAR COPYR = (c) Copyright 06Sep2000 Georg Kresse COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file. VRHFIN =F: s2p5 LEXCH = PE EATOM = 659.6475 eV, 48.4827 Ry TITEL = PAW_PBE F_s 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 18.998; ZVAL = 7.000 mass and valenz RCORE = 1.850 outmost cutoff radius RWIGS = 1.700; RWIGS = 0.900 wigner-seitz radius (au A) ENMAX = 289.837; ENMIN = 217.378 eV RCLOC = 0.805 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 475.024 RMAX = 1.884 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.865 radius for radial grids RDEPT = 1.512 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -663.3661 2.0000 2 0 0.50 -29.8995 2.0000 2 1 0.50 -11.1114 5.0000 3 2 1.50 -10.8847 0.0000 Description l E TYP RCUT TYP RCUT 0 -29.8995018 23 1.500 0 -31.2600844 23 1.500 1 -11.1113914 23 1.850 1 -12.4719740 23 1.850 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Na_sv 28Sep2000 SHA256 = a6776e1c685fedd948d8820863091fa2c738ea18a23b817769b932f2fb3f61be Na_sv/POTCAR COPYR = (c) Copyright 28Sep2000 Georg Kresse COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file. VRHFIN =Na: s1p0 LEXCH = PE EATOM = 1307.8686 eV, 96.1256 Ry TITEL = PAW_PBE Na_sv 28Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 22.990; ZVAL = 9.000 mass and valenz RCORE = 1.450 outmost cutoff radius RWIGS = 1.500; RWIGS = 0.794 wigner-seitz radius (au A) ENMAX = 645.640; ENMIN = 484.230 eV RCLOC = 1.007 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 698.012 RMAX = 1.481 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.539 radius for radial grids RDEPT = 1.250 core radius for aug-charge Atomic configuration 5 entries n l j E occ. 1 0 0.50 -1033.6933 2.0000 2 0 0.50 -56.7526 2.0000 3 0 0.50 -2.7440 1.0000 2 1 1.50 -28.6721 6.0000 3 2 1.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 0 -56.7526473 23 1.200 0 -2.7439560 23 1.450 1 -28.6720906 23 1.250 1 40.8174780 23 1.400 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Mg_sv 12Apr2007 SHA256 = c031e1d7f73808198b463395d641520b61dff8900336e561361552d85f4fc16c Mg_sv/POTCAR COPYR = (c) Copyright 12Apr2007 Georg Kresse COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file. VRHFIN =Mg: p6s2 LEXCH = PE EATOM = 1728.4457 eV, 127.0372 Ry TITEL = PAW_PBE Mg_sv 12Apr2007 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 24.305; ZVAL = 10.000 mass and valenz RCORE = 1.700 outmost cutoff radius RWIGS = 1.800; RWIGS = 0.953 wigner-seitz radius (au A) ENMAX = 495.223; ENMIN = 371.417 eV RCLOC = 1.506 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 980.156 RMAX = 1.743 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.781 radius for radial grids RDEPT = 1.300 core radius for aug-charge Atomic configuration 5 entries n l j E occ. 1 0 0.50 -1259.6230 2.0000 2 0 0.50 -79.8442 2.0000 3 0 0.50 -4.7055 2.0000 2 1 1.50 -46.6121 6.0000 3 2 1.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 0 -79.8442259 23 1.200 0 -4.7054661 23 1.700 1 -46.6121068 23 1.500 1 6.8029130 23 1.500 2 -1.3605826 23 1.700 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Al 04Jan2001 SHA256 = 17880443556af62b473fe41b62a467bd001ad55d2cabe504a3f22e34d4e9db96 Al/POTCAR COPYR = (c) Copyright 04Jan2001 Georg Kresse COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file. VRHFIN =Al: s2p1 LEXCH = PE EATOM = 53.5387 eV, 3.9350 Ry TITEL = PAW_PBE Al 04Jan2001 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 26.981; ZVAL = 3.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.650; RWIGS = 1.402 wigner-seitz radius (au A) ENMAX = 240.300; ENMIN = 180.225 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 291.052 DEXC = 0.000 RMAX = 1.939 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.966 radius for radial grids RDEPT = 1.856 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -1511.1048 2.0000 2 0 0.50 -108.1629 2.0000 2 1 1.50 -69.6402 6.0000 3 0 0.50 -7.7528 2.0000 3 1 1.50 -2.7121 1.0000 3 2 2.50 -2.7212 0.0000 Description l E TYP RCUT TYP RCUT 0 -7.7528455 23 1.900 0 -3.3096929 23 1.900 1 -2.7120682 23 1.900 1 13.6058260 23 1.900 2 -2.7211652 7 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE K_sv 06Sep2000 SHA256 = bf8373ef592e31d27efa2dcc68371be6d6a25ce4db6c2ffaf9e92c44050ba21a K_sv/POTCAR COPYR = (c) Copyright 06Sep2000 Georg Kresse COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file. VRHFIN =K: 3s3p4s LEXCH = PE EATOM = 775.0067 eV, 56.9614 Ry TITEL = PAW_PBE K_sv 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.200 partial core radius POMASS = 39.098; ZVAL = 9.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 3.000; RWIGS = 1.588 wigner-seitz radius (au A) ENMAX = 259.264; ENMIN = 194.448 eV RCLOC = 2.005 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 427.853 DEXC = 0.000 RMAX = 2.358 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.372 radius for radial grids RDEPT = 2.002 core radius for aug-charge Atomic configuration 7 entries n l j E occ. 1 0 0.50 -3522.0595 2.0000 2 0 0.50 -353.3851 2.0000 2 1 1.50 -280.0935 6.0000 3 0 0.50 -35.3419 2.0000 4 0 0.50 -2.3190 1.0000 3 1 1.50 -18.8125 6.0000 3 2 1.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 0 -35.3418873 23 2.300 0 -2.3190215 23 2.300 1 -18.8124623 23 2.300 1 -20.4087390 23 2.300 2 -1.3605826 23 2.300 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Ca_sv 06Sep2000 SHA256 = a47365830e737f14e0e6c5cf1ed81b94e081eecf0a33df105380881bc9da05d5 Ca_sv/POTCAR COPYR = (c) Copyright 06Sep2000 Georg Kresse COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file. VRHFIN =Ca: 3s3p4s LEXCH = PE EATOM = 1006.0909 eV, 73.9456 Ry TITEL = PAW_PBE Ca_sv 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius POMASS = 40.078; ZVAL = 10.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) ENMAX = 266.622; ENMIN = 199.967 eV RCLOC = 1.808 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 420.852 RMAX = 2.359 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.392 radius for radial grids RDEPT = 1.987 core radius for aug-charge Atomic configuration 7 entries n l j E occ. 1 0 0.50 -3949.1705 2.0000 2 0 0.50 -414.3434 2.0000 2 1 1.50 -334.7047 6.0000 3 0 0.50 -47.0896 2.0000 4 0 0.50 -3.7663 2.0000 3 1 1.50 -28.0061 6.0000 3 2 1.50 -4.0817 0.0000 Description l E TYP RCUT TYP RCUT 0 -47.0896403 23 2.300 0 -3.7663320 23 2.300 1 -28.0060855 23 2.300 1 6.8029130 23 2.300 2 -4.0817478 23 2.300 2 0.4464412 23 2.300 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 Optimization of the real space projectors (new method) maximal supplied QI-value = 22.11 optimisation between [QCUT,QGAM] = [ 13.49, 26.97] = [ 50.94,203.75] Ry Optimized for a Real-space Cutoff 0.93 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 13.487 10.506 0.45E-04 0.11E-03 0.30E-07 0 7 13.487 8.367 0.12E-03 0.24E-03 0.59E-07 1 7 13.487 8.983 0.22E-03 0.15E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 13.37, 26.98] = [ 50.04,203.89] Ry Optimized for a Real-space Cutoff 1.07 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.368 20.381 0.21E-03 0.14E-03 0.16E-06 0 9 13.368 15.268 0.22E-03 0.15E-03 0.16E-06 1 8 13.368 5.964 0.23E-03 0.33E-03 0.15E-06 1 8 13.368 5.382 0.20E-03 0.28E-03 0.13E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 20.41 optimisation between [QCUT,QGAM] = [ 13.47, 26.94] = [ 50.81,203.23] Ry Optimized for a Real-space Cutoff 1.21 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 13.470 105.950 0.23E-03 0.26E-03 0.53E-06 0 10 13.470 111.358 0.22E-03 0.26E-03 0.52E-06 1 9 13.470 90.636 0.11E-03 0.86E-04 0.14E-06 1 9 13.470 87.456 0.11E-03 0.86E-04 0.14E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.89 optimisation between [QCUT,QGAM] = [ 13.46, 26.92] = [ 50.75,203.01] Ry Optimized for a Real-space Cutoff 1.07 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.462 6.352 0.23E-04 0.24E-04 0.22E-07 0 9 13.462 12.451 0.29E-04 0.45E-04 0.46E-07 1 8 13.462 1.851 0.19E-04 0.17E-04 0.45E-07 1 8 13.462 2.565 0.16E-03 0.13E-03 0.27E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 22.11 optimisation between [QCUT,QGAM] = [ 13.49, 26.97] = [ 50.94,203.75] Ry Optimized for a Real-space Cutoff 1.11 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.487 8.730 0.41E-04 0.24E-04 0.19E-07 0 9 13.487 8.910 0.55E-04 0.33E-04 0.33E-07 1 8 13.487 2.513 0.14E-04 0.36E-04 0.49E-07 1 8 13.487 3.341 0.36E-04 0.17E-03 0.14E-06 2 8 13.487 3.683 0.24E-03 0.63E-04 0.71E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 13.49, 26.99] = [ 50.98,203.92] Ry Optimized for a Real-space Cutoff 1.07 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 176.870 0.19E-03 0.99E-04 0.56E-07 0 9 13.493 105.762 0.19E-03 0.97E-04 0.55E-07 1 8 13.493 55.370 0.96E-04 0.14E-03 0.12E-06 1 8 13.493 20.208 0.89E-04 0.12E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 16.25 optimisation between [QCUT,QGAM] = [ 13.49, 26.98] = [ 50.95,203.80] Ry Optimized for a Real-space Cutoff 1.32 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 11 13.489 11.234 0.17E-04 0.20E-04 0.80E-07 0 11 13.489 12.505 0.23E-04 0.38E-04 0.16E-06 1 10 13.489 167.359 0.66E-04 0.35E-03 0.90E-06 1 10 13.489 168.875 0.66E-04 0.35E-03 0.90E-06 2 10 13.489 3.435 0.39E-04 0.55E-04 0.30E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 16.25 optimisation between [QCUT,QGAM] = [ 13.49, 26.98] = [ 50.95,203.80] Ry Optimized for a Real-space Cutoff 1.49 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 12 13.489 11.817 0.25E-04 0.14E-05 0.74E-07 0 12 13.489 8.461 0.38E-04 0.33E-05 0.14E-06 1 12 13.489 3.957 0.53E-06 0.23E-05 0.70E-07 1 12 13.489 4.314 0.27E-04 0.26E-04 0.17E-06 2 11 13.489 14.565 0.18E-03 0.12E-03 0.14E-05 2 11 13.489 14.552 0.17E-03 0.12E-03 0.14E-05 PAW_PBE Li_sv 10Sep2004 : energy of atom 1 EATOM= -202.7858 kinetic energy error for atom= 0.0045 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (will be added to EATOM!!) PAW_PBE F_s 06Sep2000 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.0021 (will be added to EATOM!!) PAW_PBE Na_sv 28Sep2000 : energy of atom 4 EATOM=-1307.8686 kinetic energy error for atom= 0.0706 (will be added to EATOM!!) PAW_PBE Mg_sv 12Apr2007 : energy of atom 5 EATOM=-1728.4457 kinetic energy error for atom= 0.0468 (will be added to EATOM!!) PAW_PBE Al 04Jan2001 : energy of atom 6 EATOM= -53.5387 kinetic energy error for atom= 0.0001 (will be added to EATOM!!) PAW_PBE K_sv 06Sep2000 : energy of atom 7 EATOM= -775.0067 kinetic energy error for atom= 0.0005 (will be added to EATOM!!) PAW_PBE Ca_sv 06Sep2000 : energy of atom 8 EATOM=-1006.0909 kinetic energy error for atom= 0.0007 (will be added to EATOM!!) POSCAR: Li3 F39 K3 Mg3 Ca3 Na3 Al10 O6 positions in cartesian coordinates No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.392 0.509 0.778- 8 2.14 65 2.25 59 2.86 54 2.94 64 3.18 2 0.811 0.128 1.000- 7 1.59 15 2.04 14 2.08 29 2.10 3 0.349 0.460 0.497- 18 1.81 12 1.86 10 2.23 65 2.88 55 3.04 64 3.13 4 0.379 0.116 0.554- 64 1.85 5 0.437 0.779 0.118- 49 1.96 6 0.459 0.660 0.630- 58 1.70 7 0.780 0.260 0.934- 2 1.59 8 0.280 0.548 0.943- 59 1.82 1 2.14 54 2.45 9 0.055 0.039 0.715- 56 1.92 53 2.43 10 0.302 0.324 0.652- 64 1.78 3 2.23 65 2.55 11 0.675 0.419 0.469- 55 1.85 61 1.91 70 2.37 12 0.197 0.520 0.433- 63 1.74 3 1.86 13 0.460 0.066 0.071- 47 1.92 14 0.667 0.994 0.001- 2 2.08 15 0.848 0.116 0.189- 57 1.69 2 2.04 16 0.101 0.812 0.983- 56 1.85 17 0.303 0.956 0.261- 48 1.70 18 0.455 0.382 0.387- 55 1.77 3 1.81 52 2.33 19 0.360 0.158 0.792- 64 1.80 20 0.722 0.883 0.252- 21 0.157 0.336 0.933- 59 1.74 22 0.590 0.154 0.679- 64 1.76 65 2.48 23 0.689 0.878 0.724- 58 1.86 60 2.76 24 0.643 0.595 0.835- 61 2.42 69 2.49 58 2.80 25 0.566 0.387 0.193- 55 1.71 26 0.849 0.526 0.094- 62 1.98 27 0.538 0.066 0.344- 52 2.39 28 0.208 0.021 0.955- 56 1.79 48 1.92 29 0.958 0.005 0.948- 56 1.83 2 2.10 30 0.170 0.871 0.741- 56 1.67 54 2.57 31 0.109 0.156 0.172- 57 1.86 32 0.327 0.257 0.086- 59 1.66 52 2.27 33 0.000 0.169 0.402- 57 1.66 34 0.502 0.621 0.310- 55 1.80 70 2.45 35 0.459 0.844 0.724- 58 1.74 36 0.563 0.827 0.477- 58 1.86 37 0.153 0.758 0.402- 63 1.74 66 2.44 38 0.453 0.393 0.951- 59 1.71 39 0.290 0.498 0.174- 49 2.08 59 2.17 40 0.820 0.824 0.519- 46 1.91 60 1.92 69 2.48 41 0.799 0.390 0.688- 61 1.77 53 2.56 42 0.922 0.681 0.803- 60 1.79 54 2.38 67 2.41 43 0.750 0.063 0.511- 44 0.825 0.755 0.015- 45 0.285 0.922 0.544- 46 0.761 0.744 0.368- 40 1.91 70 2.02 47 0.569 0.971 0.182- 13 1.92 48 0.255 0.038 0.131- 17 1.70 28 1.92 49 0.303 0.691 0.212- 5 1.96 39 2.08 50 0.653 0.431 0.995- 51 0.518 0.032 0.870- 52 0.367 0.204 0.290- 32 2.27 18 2.33 27 2.39 53 0.004 0.264 0.721- 9 2.43 41 2.56 54 0.141 0.631 0.776- 42 2.38 67 2.45 8 2.45 30 2.57 1 2.94 60 3.32 56 3.40 63 3.54 55 0.584 0.473 0.330- 25 1.71 18 1.77 34 1.80 70 1.83 11 1.85 3 3.04 62 3.20 61 3.38 56 0.093 0.939 0.862- 30 1.67 28 1.79 29 1.83 16 1.85 9 1.92 54 3.40 57 0.962 0.208 0.254- 33 1.66 68 1.67 15 1.69 31 1.86 62 3.30 58 0.580 0.767 0.642- 6 1.70 35 1.74 36 1.86 23 1.86 69 1.89 24 2.80 60 3.07 61 3.22 59 0.299 0.387 0.001- 32 1.66 38 1.71 21 1.74 8 1.82 39 2.17 1 2.86 60 0.862 0.700 0.645- 67 1.71 42 1.79 69 1.82 40 1.92 23 2.76 58 3.07 63 3.12 61 3.20 54 3.32 61 0.661 0.473 0.641- 65 1.70 41 1.77 69 1.86 11 1.91 24 2.42 60 3.20 58 3.22 55 3.38 64 3.40 62 0.881 0.508 0.278- 68 1.71 66 1.74 70 1.75 26 1.98 63 2.95 55 3.20 57 3.30 63 0.070 0.623 0.449- 12 1.74 67 1.74 37 1.74 66 1.75 62 2.95 60 3.12 54 3.54 64 0.445 0.235 0.664- 22 1.76 10 1.78 19 1.80 65 1.83 4 1.85 3 3.13 1 3.18 61 3.40 65 0.535 0.383 0.682- 61 1.70 64 1.83 1 2.25 22 2.48 10 2.55 3 2.88 66 0.978 0.637 0.311- 62 1.74 63 1.75 37 2.44 70 2.75 68 2.94 67 3.01 67 0.995 0.620 0.596- 60 1.71 63 1.74 42 2.41 54 2.45 66 3.01 69 3.08 68 0.953 0.366 0.251- 57 1.67 62 1.71 66 2.94 69 0.704 0.641 0.612- 60 1.82 61 1.86 58 1.89 40 2.48 24 2.49 67 3.08 70 0.728 0.566 0.307- 62 1.75 55 1.83 46 2.02 11 2.37 34 2.45 66 2.75 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1174.3252 direct lattice vectors reciprocal lattice vectors 10.550251140 0.000000000 0.000000000 0.094784474 0.000000000 0.000000000 0.000000000 10.550251140 0.000000000 0.000000000 0.094784474 0.000000000 0.000000000 0.000000000 10.550251140 0.000000000 0.000000000 0.094784474 length of vectors 10.550251140 10.550251140 10.550251140 0.094784474 0.094784474 0.094784474 position of ions in fractional coordinates (direct lattice) 0.391507871 0.509173367 0.777561327 0.810995312 0.128270064 0.999637749 0.349339137 0.460062612 0.497104982 0.378878587 0.115909874 0.554448311 0.436519596 0.778977813 0.117645920 0.459232679 0.660291026 0.629611642 0.780231512 0.259900764 0.933576375 0.279959987 0.547830742 0.942860576 0.055094764 0.039172287 0.715111455 0.302421062 0.324084020 0.651921972 0.675209154 0.418725150 0.468714773 0.196670968 0.519607089 0.432564973 0.460378450 0.066300321 0.071380162 0.667215349 0.993784250 0.001324141 0.848003554 0.115702852 0.188842835 0.101285380 0.812273655 0.983348154 0.303332180 0.955911062 0.261049724 0.455107090 0.381775057 0.386856727 0.360403036 0.158444629 0.791607309 0.722354557 0.883233756 0.252345118 0.156775719 0.336094709 0.933399168 0.590378244 0.154182344 0.679461194 0.688585136 0.878462252 0.724109571 0.643135979 0.594757712 0.834702833 0.565551151 0.386736945 0.193119796 0.848933542 0.525745350 0.093825178 0.538371717 0.065868653 0.343821038 0.208322412 0.021470814 0.955369090 0.958279365 0.004721873 0.948237803 0.169911096 0.870551228 0.741266558 0.108798012 0.155785169 0.171747133 0.327158699 0.257346172 0.085582301 0.000425552 0.168973708 0.402271583 0.501913103 0.620610954 0.309551147 0.459112073 0.844108954 0.724457330 0.563346929 0.827337032 0.477446202 0.152737817 0.757975182 0.402299164 0.452507934 0.392523245 0.950770527 0.289723895 0.497820412 0.173522880 0.820393450 0.823746728 0.519427148 0.798952843 0.390013201 0.688358871 0.922252845 0.680824799 0.803332937 0.749864835 0.063449913 0.511285472 0.825460147 0.755076096 0.014654701 0.285156751 0.922350285 0.544448511 0.761365306 0.744378510 0.367807446 0.569142234 0.970834462 0.182304437 0.254771070 0.037919891 0.131001921 0.302954615 0.690959599 0.212479215 0.652948424 0.430942549 0.995299528 0.518302437 0.032161223 0.869911619 0.367179290 0.203629790 0.289684431 0.004182577 0.264030813 0.721287660 0.140662130 0.631428900 0.776419743 0.583667182 0.472661621 0.329747695 0.093169855 0.938508303 0.862170019 0.962307578 0.207567955 0.254119478 0.579547360 0.766523671 0.642071670 0.298603217 0.386692206 0.001098555 0.862488623 0.699980479 0.645470989 0.661363320 0.472802301 0.640754623 0.880875175 0.508225208 0.277955239 0.069883896 0.623288632 0.448953468 0.445218730 0.234806862 0.664268754 0.534515811 0.382967514 0.681907071 0.978497430 0.636681475 0.311458185 0.994964250 0.620221477 0.595504332 0.953261418 0.365855341 0.250979427 0.704136671 0.641442077 0.612021194 0.727925849 0.566069958 0.307065652 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 ---------------------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The requested file could not be found or opened for reading | | k-point information. Automatic k-point generation is used as a | | fallback, which may lead to unwanted results. | | | ----------------------------------------------------------------------------- Automatic generation of k-mesh. Grid dimensions derived from KSPACING: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.047392237 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.047392237 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.047392237 0.000000000 0.000000000 0.500000000 Length of vectors 0.047392237 0.047392237 0.047392237 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.047392 0.000000 0.000000 1.000000 0.000000 0.047392 0.000000 1.000000 0.000000 0.000000 0.047392 1.000000 0.047392 0.047392 0.000000 1.000000 0.000000 0.047392 0.047392 1.000000 0.047392 0.000000 0.047392 1.000000 0.047392 0.047392 0.047392 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 288 number of dos NEDOS = 301 number of ions NIONS = 70 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 884736 max r-space proj IRMAX = 10445 max aug-charges IRDMAX= 287733 dimension x,y,z NGX = 96 NGY = 96 NGZ = 96 dimension x,y,z NGXF= 192 NGYF= 192 NGZF= 192 support grid NGXF= 384 NGYF= 384 NGZF= 384 ions per type = 3 39 3 3 3 3 10 6 NGX,Y,Z is equivalent to a cutoff of 15.13, 15.13, 15.13 a.u. NGXF,Y,Z is equivalent to a cutoff of 30.25, 30.25, 30.25 a.u. SYSTEM = unknown system POSCAR = Li3 F39 K3 Mg3 Ca3 Na3 Al10 O6 Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 700.0 eV 51.45 Ry 7.17 a.u. 22.76 22.76 22.76*2*pi/ulx,y,z ENINI = 700.0 initial cutoff ENAUG = 980.2 eV augmentation charge cutoff NELM = 1000; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-05 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 0 Vosko Wilk Nusair interpolation ROPT = -0.00025 -0.00025 -0.00025 -0.00025 ROPT = -0.00025 -0.00025 -0.00025 -0.00025 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.254E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 7.01 16.00 19.00 22.99 24.30 26.98 39.10 40.08 Ionic Valenz ZVAL = 3.00 6.00 7.00 9.00 10.00 3.00 9.00 10.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 480.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.87E-09 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 16.78 113.21 Fermi-wavevector in a.u.,A,eV,Ry = 1.214952 2.295926 20.083673 1.476108 Thomas-Fermi vector in A = 2.350355 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 0 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 48 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1174.33 direct lattice vectors reciprocal lattice vectors 10.550251140 0.000000000 0.000000000 0.094784474 0.000000000 0.000000000 0.000000000 10.550251140 0.000000000 0.000000000 0.094784474 0.000000000 0.000000000 0.000000000 10.550251140 0.000000000 0.000000000 0.094784474 length of vectors 10.550251140 10.550251140 10.550251140 0.094784474 0.094784474 0.094784474 k-points in units of 2pi/SCALE and weight: read from INCAR 0.00000000 0.00000000 0.00000000 0.125 0.04739224 0.00000000 0.00000000 0.125 0.00000000 0.04739224 0.00000000 0.125 0.00000000 0.00000000 0.04739224 0.125 0.04739224 0.04739224 0.00000000 0.125 0.00000000 0.04739224 0.04739224 0.125 0.04739224 0.00000000 0.04739224 0.125 0.04739224 0.04739224 0.04739224 0.125 k-points in reciprocal lattice and weights: read from INCAR 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.39150787 0.50917337 0.77756133 0.81099531 0.12827006 0.99963775 0.34933914 0.46006261 0.49710498 0.37887859 0.11590987 0.55444831 0.43651960 0.77897781 0.11764592 0.45923268 0.66029103 0.62961164 0.78023151 0.25990076 0.93357637 0.27995999 0.54783074 0.94286058 0.05509476 0.03917229 0.71511145 0.30242106 0.32408402 0.65192197 0.67520915 0.41872515 0.46871477 0.19667097 0.51960709 0.43256497 0.46037845 0.06630032 0.07138016 0.66721535 0.99378425 0.00132414 0.84800355 0.11570285 0.18884283 0.10128538 0.81227366 0.98334815 0.30333218 0.95591106 0.26104972 0.45510709 0.38177506 0.38685673 0.36040304 0.15844463 0.79160731 0.72235456 0.88323376 0.25234512 0.15677572 0.33609471 0.93339917 0.59037824 0.15418234 0.67946119 0.68858514 0.87846225 0.72410957 0.64313598 0.59475771 0.83470283 0.56555115 0.38673695 0.19311980 0.84893354 0.52574535 0.09382518 0.53837172 0.06586865 0.34382104 0.20832241 0.02147081 0.95536909 0.95827937 0.00472187 0.94823780 0.16991110 0.87055123 0.74126656 0.10879801 0.15578517 0.17174713 0.32715870 0.25734617 0.08558230 0.00042555 0.16897371 0.40227158 0.50191310 0.62061095 0.30955115 0.45911207 0.84410895 0.72445733 0.56334693 0.82733703 0.47744620 0.15273782 0.75797518 0.40229916 0.45250793 0.39252325 0.95077053 0.28972389 0.49782041 0.17352288 0.82039345 0.82374673 0.51942715 0.79895284 0.39001320 0.68835887 0.92225284 0.68082480 0.80333294 0.74986484 0.06344991 0.51128547 0.82546015 0.75507610 0.01465470 0.28515675 0.92235028 0.54444851 0.76136531 0.74437851 0.36780745 0.56914223 0.97083446 0.18230444 0.25477107 0.03791989 0.13100192 0.30295461 0.69095960 0.21247921 0.65294842 0.43094255 0.99529953 0.51830244 0.03216122 0.86991162 0.36717929 0.20362979 0.28968443 0.00418258 0.26403081 0.72128766 0.14066213 0.63142890 0.77641974 0.58366718 0.47266162 0.32974770 0.09316986 0.93850830 0.86217002 0.96230758 0.20756796 0.25411948 0.57954736 0.76652367 0.64207167 0.29860322 0.38669221 0.00109856 0.86248862 0.69998048 0.64547099 0.66136332 0.47280230 0.64075462 0.88087518 0.50822521 0.27795524 0.06988390 0.62328863 0.44895347 0.44521873 0.23480686 0.66426875 0.53451581 0.38296751 0.68190707 0.97849743 0.63668148 0.31145819 0.99496425 0.62022148 0.59550433 0.95326142 0.36585534 0.25097943 0.70413667 0.64144208 0.61202119 0.72792585 0.56606996 0.30706565 position of ions in cartesian coordinates (Angst): 4.13050636 5.37190689 8.20346728 8.55620422 1.35328139 10.54642930 3.68561563 4.85377610 5.24458241 3.99726424 1.22287828 5.84956893 4.60539136 8.21841156 1.24119400 4.84502010 6.96623615 6.64256094 8.23163839 2.74201833 9.84946521 2.95364817 5.77975191 9.94741586 0.58126360 0.41327747 7.54460544 3.19061816 3.41916780 6.87794053 7.12362615 4.41765549 4.94505857 2.07492810 5.48198528 4.56366910 4.85710826 0.69948504 0.75307864 7.03928950 10.48467342 0.01397002 8.94665046 1.22069415 1.99233933 1.06858619 8.56969105 10.37456999 3.20023068 10.08510177 2.75414015 4.80149409 4.02782273 4.08143562 3.80234254 1.67163062 8.35165591 7.62102199 9.31833794 2.66230437 1.65402321 3.54588358 9.84759563 6.22863874 1.62666245 7.16848624 7.26474612 9.26799738 7.63953783 6.78524610 6.27484323 8.80632452 5.96670668 4.08017190 2.03746234 8.95646207 5.54674548 0.98987919 5.67995682 0.69493083 3.62739830 2.19785377 0.22652248 10.07938383 10.11008797 0.04981694 10.00414696 1.79260474 9.18453409 7.82054835 1.14784634 1.64357265 1.81197538 3.45160643 2.71506675 0.90291477 0.00448968 1.78271506 4.24406623 5.29530929 6.54760142 3.26584234 4.84374767 8.90556145 7.64320678 5.94345158 8.72861347 5.03717734 1.61142232 7.99682853 4.24435721 4.77407234 4.14121881 10.03086784 3.05665985 5.25213037 1.83070996 8.65535693 8.69073486 5.48008686 8.42915314 4.11473722 7.26235896 9.72999913 7.18287262 8.47536424 7.91126233 0.66941251 5.39419013 8.70881186 7.96624244 0.15461077 3.00847534 9.73102714 5.74406853 8.03259519 7.85338022 3.88046093 6.00459350 10.24254739 1.92335759 2.68789877 0.40006437 1.38210317 3.19624727 7.28979730 2.24170908 6.88876985 4.54655211 10.50065997 5.46822088 0.33930898 9.17778605 3.87383372 2.14834542 3.05624350 0.04412723 2.78559139 7.60976596 1.48402080 6.66173347 8.19142327 6.15783535 4.98669881 3.47892100 0.98296537 9.90149829 9.09611023 10.15258662 2.18989405 2.68102432 6.11437020 8.08701724 6.77401737 3.15033893 4.07969989 0.01159003 9.09947158 7.38496985 6.80988104 6.97754913 4.98818301 6.76012219 9.29345432 5.36190358 2.93249758 0.73729266 6.57585160 4.73657184 4.69716941 2.47727137 7.00820218 5.63927605 4.04040346 7.19429085 10.32339363 6.71714946 3.28596207 10.49712272 6.54349234 6.28272026 10.05714736 3.85986573 2.64789598 7.42881872 6.76737500 6.45697730 7.67980052 5.97218022 3.23961975 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 49509 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 49374 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 49374 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 49374 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 49520 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 49520 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 49520 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 49232 maximum and minimum number of plane-waves per node : 1579 1500 maximum number of plane-waves: 49520 maximum index in each direction: IXMAX= 22 IYMAX= 22 IZMAX= 22 IXMIN= -23 IYMIN= -23 IZMIN= -23 real space projection operators: total allocation : 28954.16 KBytes max/ min on nodes : 1049.30 802.95 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 159188. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 13684. kBytes fftplans : 33192. kBytes grid : 24316. kBytes one-center: 46. kBytes wavefun : 57950. kBytes INWAV: cpu time 0.0000: real time 0.0000 Broyden mixing: mesh for mixing (old mesh) NGX = 45 NGY = 45 NGZ = 45 (NGX =192 NGY =192 NGZ =192) gives a total of 91125 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 480.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 562 Maximum index for augmentation-charges 9013 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.168 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD: cpu time 0.0040: real time 0.0040 --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.1303: real time 0.1367 SETDIJ: cpu time 0.2405: real time 0.2442 EDDAV: cpu time 6.3403: real time 6.3955 DOS: cpu time 0.0043: real time 0.0076 -------------------------------------------- LOOP: cpu time 6.7155: real time 6.7840 eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.6209808E+04 (-0.2934827E+05) number of electron 480.0000000 magnetization augmentation part 480.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -19315.97291716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2126.92162393 PAW double counting = 32474.80607936 -32806.67649804 entropy T*S EENTRO = -0.01130008 eigenvalues EBANDS = -1502.74230601 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6209.80783482 eV energy without entropy = 6209.81913491 energy(sigma->0) = 6209.81348486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 6.7573: real time 6.7890 DOS: cpu time 0.0032: real time 0.0032 -------------------------------------------- LOOP: cpu time 6.7605: real time 6.7921 eigenvalue-minimisations : 5048 total energy-change (2. order) :-0.5570613E+04 (-0.5323325E+04) number of electron 480.0000000 magnetization augmentation part 480.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -19315.97291716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2126.92162393 PAW double counting = 32474.80607936 -32806.67649804 entropy T*S EENTRO = -0.02902672 eigenvalues EBANDS = -7073.33800229 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 639.19441190 eV energy without entropy = 639.22343862 energy(sigma->0) = 639.20892526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 7.6010: real time 7.6363 DOS: cpu time 0.0037: real time 0.0037 -------------------------------------------- LOOP: cpu time 7.6047: real time 7.6400 eigenvalue-minimisations : 5856 total energy-change (2. order) :-0.6971544E+03 (-0.6577356E+03) number of electron 480.0000000 magnetization augmentation part 480.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -19315.97291716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2126.92162393 PAW double counting = 32474.80607936 -32806.67649804 entropy T*S EENTRO = -0.05229015 eigenvalues EBANDS = -7770.46916591 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.96001515 eV energy without entropy = -57.90772500 energy(sigma->0) = -57.93387007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 9.9041: real time 9.9509 DOS: cpu time 0.0155: real time 0.0155 -------------------------------------------- LOOP: cpu time 9.9195: real time 9.9664 eigenvalue-minimisations : 7976 total energy-change (2. order) :-0.7549882E+02 (-0.7133605E+02) number of electron 480.0000000 magnetization augmentation part 480.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -19315.97291716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2126.92162393 PAW double counting = 32474.80607936 -32806.67649804 entropy T*S EENTRO = -0.08457550 eigenvalues EBANDS = -7845.93570438 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.45883897 eV energy without entropy = -133.37426347 energy(sigma->0) = -133.41655122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 9.6265: real time 9.6749 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5056: real time 0.5080 MIXING: cpu time 0.0068: real time 0.0077 -------------------------------------------- LOOP: cpu time 10.1424: real time 10.1942 eigenvalue-minimisations : 7000 total energy-change (2. order) :-0.8083610E+01 (-0.8020907E+01) number of electron 480.0000004 magnetization augmentation part 84.0311889 magnetization Broyden mixing: rms(total) = 0.18405E+02 rms(broyden)= 0.18405E+02 rms(prec ) = 0.19307E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -19315.97291716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2126.92162393 PAW double counting = 32474.80607936 -32806.67649804 entropy T*S EENTRO = -0.08650566 eigenvalues EBANDS = -7854.01738410 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.54244885 eV energy without entropy = -141.45594319 energy(sigma->0) = -141.49919602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.1248: real time 0.1257 SETDIJ: cpu time 0.2325: real time 0.2339 EDDAV: cpu time 7.5044: real time 7.5421 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 0.5008: real time 0.5034 MIXING: cpu time 0.0053: real time 0.0087 -------------------------------------------- LOOP: cpu time 8.3712: real time 8.4171 eigenvalue-minimisations : 5744 total energy-change (2. order) :-0.5112362E+02 (-0.3177437E+02) number of electron 480.0000004 magnetization augmentation part 79.4096226 magnetization Broyden mixing: rms(total) = 0.14908E+02 rms(broyden)= 0.14907E+02 rms(prec ) = 0.17438E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7451 0.7451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -19983.49434832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2157.59408800 PAW double counting = 36810.93885578 -37174.83923961 entropy T*S EENTRO = -0.06748332 eigenvalues EBANDS = -7236.28109504 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -192.66606968 eV energy without entropy = -192.59858637 energy(sigma->0) = -192.63232802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.1249: real time 0.1289 SETDIJ: cpu time 0.2227: real time 0.2240 EDDAV: cpu time 7.7249: real time 7.7620 DOS: cpu time 0.0036: real time 0.0037 CHARGE: cpu time 0.5008: real time 0.5029 MIXING: cpu time 0.0065: real time 0.0065 -------------------------------------------- LOOP: cpu time 8.5835: real time 8.6282 eigenvalue-minimisations : 5984 total energy-change (2. order) : 0.2442017E+02 (-0.2167354E+02) number of electron 480.0000004 magnetization augmentation part 79.1071774 magnetization Broyden mixing: rms(total) = 0.11223E+02 rms(broyden)= 0.11222E+02 rms(prec ) = 0.13908E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9656 1.5831 0.3481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20040.55333310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2159.95372634 PAW double counting = 38374.72237586 -38743.98561294 entropy T*S EENTRO = -0.04512618 eigenvalues EBANDS = -7151.82108157 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -168.24589877 eV energy without entropy = -168.20077259 energy(sigma->0) = -168.22333568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.1251: real time 0.1259 SETDIJ: cpu time 0.2235: real time 0.2246 EDDAV: cpu time 7.5885: real time 7.6299 DOS: cpu time 0.0033: real time 0.0033 CHARGE: cpu time 0.4966: real time 0.4994 MIXING: cpu time 0.0085: real time 0.0085 -------------------------------------------- LOOP: cpu time 8.4455: real time 8.4917 eigenvalue-minimisations : 5848 total energy-change (2. order) :-0.5035566E+02 (-0.2396114E+02) number of electron 480.0000004 magnetization augmentation part 78.0648159 magnetization Broyden mixing: rms(total) = 0.12428E+02 rms(broyden)= 0.12428E+02 rms(prec ) = 0.16365E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8615 1.9720 0.3635 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20123.05102355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2164.75881908 PAW double counting = 40556.18671147 -40933.78007387 entropy T*S EENTRO = -0.04020231 eigenvalues EBANDS = -7116.15893903 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -218.60155539 eV energy without entropy = -218.56135308 energy(sigma->0) = -218.58145423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.1244: real time 0.1256 SETDIJ: cpu time 0.2229: real time 0.2245 EDDAV: cpu time 7.5813: real time 7.6281 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 0.5018: real time 0.5047 MIXING: cpu time 0.0055: real time 0.0076 -------------------------------------------- LOOP: cpu time 8.4393: real time 8.4940 eigenvalue-minimisations : 5840 total energy-change (2. order) : 0.6109013E+02 (-0.9848628E+01) number of electron 480.0000004 magnetization augmentation part 77.6677065 magnetization Broyden mixing: rms(total) = 0.73648E+01 rms(broyden)= 0.73644E+01 rms(prec ) = 0.10574E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7700 2.0399 0.4163 0.3119 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20196.72673317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2167.48394611 PAW double counting = 42364.07728449 -42746.11036944 entropy T*S EENTRO = -0.02987764 eigenvalues EBANDS = -6979.68883177 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -157.51142861 eV energy without entropy = -157.48155097 energy(sigma->0) = -157.49648979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.1242: real time 0.1254 SETDIJ: cpu time 0.2240: real time 0.2253 EDDAV: cpu time 7.8367: real time 7.8856 DOS: cpu time 0.0032: real time 0.0032 CHARGE: cpu time 0.5013: real time 0.5046 MIXING: cpu time 0.0094: real time 0.0094 -------------------------------------------- LOOP: cpu time 8.6989: real time 8.7534 eigenvalue-minimisations : 6040 total energy-change (2. order) : 0.3754380E+02 (-0.8402637E+01) number of electron 480.0000004 magnetization augmentation part 78.3116652 magnetization Broyden mixing: rms(total) = 0.62729E+01 rms(broyden)= 0.62724E+01 rms(prec ) = 0.86231E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6937 2.1182 0.4231 0.3607 0.3607 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20204.88067903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2168.11986046 PAW double counting = 42707.33474396 -43091.47256055 entropy T*S EENTRO = -0.06957473 eigenvalues EBANDS = -6932.48257630 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -119.96763337 eV energy without entropy = -119.89805864 energy(sigma->0) = -119.93284601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.1251: real time 0.1270 SETDIJ: cpu time 0.2232: real time 0.2246 EDDAV: cpu time 8.0023: real time 8.0544 DOS: cpu time 0.0046: real time 0.0046 CHARGE: cpu time 0.5581: real time 0.5622 MIXING: cpu time 0.0068: real time 0.0069 -------------------------------------------- LOOP: cpu time 8.9201: real time 8.9798 eigenvalue-minimisations : 6128 total energy-change (2. order) : 0.2252658E+02 (-0.5101299E+01) number of electron 480.0000004 magnetization augmentation part 77.0970533 magnetization Broyden mixing: rms(total) = 0.49776E+01 rms(broyden)= 0.49773E+01 rms(prec ) = 0.66895E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6233 2.0390 0.4351 0.4351 0.3671 0.2316 0.2316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20204.00330972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2168.85285594 PAW double counting = 42929.69240460 -43315.99114636 entropy T*S EENTRO = -0.06490766 eigenvalues EBANDS = -6909.41010112 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.44105150 eV energy without entropy = -97.37614384 energy(sigma->0) = -97.40859767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.1295: real time 0.1305 SETDIJ: cpu time 0.2223: real time 0.2255 EDDAV: cpu time 8.4140: real time 8.4843 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5041: real time 0.5066 MIXING: cpu time 0.0074: real time 0.0075 -------------------------------------------- LOOP: cpu time 9.2809: real time 9.3578 eigenvalue-minimisations : 6016 total energy-change (2. order) : 0.9178824E+01 (-0.2404000E+01) number of electron 480.0000004 magnetization augmentation part 77.1860744 magnetization Broyden mixing: rms(total) = 0.36083E+01 rms(broyden)= 0.36080E+01 rms(prec ) = 0.46415E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5947 2.0551 0.5389 0.5389 0.3220 0.3220 0.1929 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20182.17150176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2168.40544912 PAW double counting = 42752.62338691 -43138.55563838 entropy T*S EENTRO = -0.08089310 eigenvalues EBANDS = -6921.96618301 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.26222740 eV energy without entropy = -88.18133430 energy(sigma->0) = -88.22178085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.1248: real time 0.1256 SETDIJ: cpu time 0.2244: real time 0.2256 EDDAV: cpu time 8.0725: real time 8.1074 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 0.5050: real time 0.5075 MIXING: cpu time 0.0080: real time 0.0080 -------------------------------------------- LOOP: cpu time 8.9382: real time 8.9775 eigenvalue-minimisations : 6280 total energy-change (2. order) : 0.4855123E+00 (-0.1219178E+01) number of electron 480.0000004 magnetization augmentation part 76.9704786 magnetization Broyden mixing: rms(total) = 0.36721E+01 rms(broyden)= 0.36719E+01 rms(prec ) = 0.49868E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5666 2.0874 0.5975 0.5975 0.3258 0.3258 0.2195 0.2195 0.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20168.85410590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2167.84424311 PAW double counting = 42731.54848026 -43116.98431028 entropy T*S EENTRO = -0.09321287 eigenvalues EBANDS = -6934.72096229 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.77671515 eV energy without entropy = -87.68350228 energy(sigma->0) = -87.73010871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.1252: real time 0.1293 SETDIJ: cpu time 0.2228: real time 0.2239 EDDAV: cpu time 8.5294: real time 8.5662 DOS: cpu time 0.0032: real time 0.0032 CHARGE: cpu time 0.5045: real time 0.5070 MIXING: cpu time 0.0062: real time 0.0062 -------------------------------------------- LOOP: cpu time 9.3914: real time 9.4358 eigenvalue-minimisations : 6696 total energy-change (2. order) : 0.1898480E+01 (-0.1232038E+01) number of electron 480.0000004 magnetization augmentation part 77.1526328 magnetization Broyden mixing: rms(total) = 0.35578E+01 rms(broyden)= 0.35575E+01 rms(prec ) = 0.48378E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5374 2.1028 0.6631 0.6631 0.3303 0.3303 0.2393 0.2393 0.1344 0.1344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20163.05645706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2167.41057159 PAW double counting = 42762.42769324 -43147.18438354 entropy T*S EENTRO = -0.07613773 eigenvalues EBANDS = -6938.88267452 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.87823522 eV energy without entropy = -85.80209748 energy(sigma->0) = -85.84016635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.1249: real time 0.1257 SETDIJ: cpu time 0.2227: real time 0.2238 EDDAV: cpu time 8.0500: real time 8.0846 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 0.5051: real time 0.5074 MIXING: cpu time 0.0082: real time 0.0083 -------------------------------------------- LOOP: cpu time 8.9144: real time 8.9532 eigenvalue-minimisations : 6296 total energy-change (2. order) : 0.1837556E+01 (-0.4646505E+00) number of electron 480.0000004 magnetization augmentation part 77.1703905 magnetization Broyden mixing: rms(total) = 0.30099E+01 rms(broyden)= 0.30096E+01 rms(prec ) = 0.40278E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5222 2.0829 0.7440 0.7440 0.3708 0.3708 0.2458 0.2458 0.1509 0.1509 0.1159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20159.65406637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2167.09674216 PAW double counting = 42791.16362750 -43175.28387747 entropy T*S EENTRO = -0.08949742 eigenvalues EBANDS = -6940.75676061 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.04067939 eV energy without entropy = -83.95118197 energy(sigma->0) = -83.99593068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.1248: real time 0.1256 SETDIJ: cpu time 0.2219: real time 0.2230 EDDAV: cpu time 7.7189: real time 7.7535 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 0.5013: real time 0.5037 MIXING: cpu time 0.0083: real time 0.0083 -------------------------------------------- LOOP: cpu time 8.5785: real time 8.6175 eigenvalue-minimisations : 5952 total energy-change (2. order) : 0.1747000E+01 (-0.3730959E+00) number of electron 480.0000004 magnetization augmentation part 76.9479490 magnetization Broyden mixing: rms(total) = 0.23948E+01 rms(broyden)= 0.23946E+01 rms(prec ) = 0.30259E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5189 2.0898 0.8562 0.8562 0.3993 0.3993 0.2901 0.2287 0.1767 0.1767 0.1575 0.0769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20152.63320938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2166.82502213 PAW double counting = 42753.52075945 -43137.10559791 entropy T*S EENTRO = -0.10815032 eigenvalues EBANDS = -6946.27565665 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -82.29367986 eV energy without entropy = -82.18552954 energy(sigma->0) = -82.23960470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.1254: real time 0.1262 SETDIJ: cpu time 0.2235: real time 0.2246 EDDAV: cpu time 7.9741: real time 8.0087 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5036: real time 0.5059 MIXING: cpu time 0.0061: real time 0.0061 -------------------------------------------- LOOP: cpu time 8.8362: real time 8.8750 eigenvalue-minimisations : 6216 total energy-change (2. order) :-0.1470225E-01 (-0.3698995E+00) number of electron 480.0000004 magnetization augmentation part 76.8385506 magnetization Broyden mixing: rms(total) = 0.25545E+01 rms(broyden)= 0.25542E+01 rms(prec ) = 0.34586E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5304 2.1335 1.0402 1.0402 0.3935 0.3935 0.3940 0.2351 0.1904 0.1904 0.1706 0.0919 0.0919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20143.84867549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2166.37464176 PAW double counting = 42735.27420101 -43117.80182670 entropy T*S EENTRO = -0.09677864 eigenvalues EBANDS = -6955.69309687 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -82.30838211 eV energy without entropy = -82.21160346 energy(sigma->0) = -82.25999279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.1255: real time 0.1270 SETDIJ: cpu time 0.2245: real time 0.2255 EDDAV: cpu time 8.3268: real time 8.3780 DOS: cpu time 0.0033: real time 0.0034 CHARGE: cpu time 0.5175: real time 0.5215 MIXING: cpu time 0.0109: real time 0.0115 -------------------------------------------- LOOP: cpu time 9.2085: real time 9.2669 eigenvalue-minimisations : 6128 total energy-change (2. order) :-0.3332199E-01 (-0.4863415E+00) number of electron 480.0000004 magnetization augmentation part 77.2341228 magnetization Broyden mixing: rms(total) = 0.22863E+01 rms(broyden)= 0.22861E+01 rms(prec ) = 0.32308E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5285 2.1858 1.1682 1.1682 0.4236 0.4236 0.3291 0.2454 0.2163 0.2163 0.1569 0.1569 0.1043 0.0751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20136.31854856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.91663938 PAW double counting = 42750.71479468 -43131.60668448 entropy T*S EENTRO = -0.08866081 eigenvalues EBANDS = -6964.44239712 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -82.34170409 eV energy without entropy = -82.25304328 energy(sigma->0) = -82.29737369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.1320: real time 0.1341 SETDIJ: cpu time 0.2249: real time 0.2288 EDDAV: cpu time 8.8975: real time 9.0005 DOS: cpu time 0.0038: real time 0.0038 CHARGE: cpu time 0.5054: real time 0.5078 MIXING: cpu time 0.0101: real time 0.0101 -------------------------------------------- LOOP: cpu time 9.7737: real time 9.8853 eigenvalue-minimisations : 6344 total energy-change (2. order) : 0.9645213E+00 (-0.2179589E+00) number of electron 480.0000004 magnetization augmentation part 77.0727728 magnetization Broyden mixing: rms(total) = 0.17173E+01 rms(broyden)= 0.17171E+01 rms(prec ) = 0.23716E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5194 2.1748 1.2568 1.2568 0.4544 0.4544 0.2927 0.2927 0.2293 0.2293 0.1700 0.1700 0.1148 0.0975 0.0782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20131.74611007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.65295895 PAW double counting = 42767.75216843 -43147.49248868 entropy T*S EENTRO = -0.13369633 eigenvalues EBANDS = -6968.89316796 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -81.37718283 eV energy without entropy = -81.24348650 energy(sigma->0) = -81.31033467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.1286: real time 0.1294 SETDIJ: cpu time 0.2237: real time 0.2251 EDDAV: cpu time 8.0837: real time 8.1195 DOS: cpu time 0.0033: real time 0.0033 CHARGE: cpu time 0.5075: real time 0.5098 MIXING: cpu time 0.0066: real time 0.0066 -------------------------------------------- LOOP: cpu time 8.9534: real time 8.9937 eigenvalue-minimisations : 6240 total energy-change (2. order) : 0.4907101E+00 (-0.2384986E+00) number of electron 480.0000004 magnetization augmentation part 76.9378823 magnetization Broyden mixing: rms(total) = 0.13649E+01 rms(broyden)= 0.13648E+01 rms(prec ) = 0.18219E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5240 2.2234 1.3084 1.3084 0.5374 0.5374 0.3549 0.3549 0.2394 0.2394 0.1738 0.1738 0.1434 0.0989 0.0914 0.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20127.64055611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.45515899 PAW double counting = 42746.41031973 -43125.20601668 entropy T*S EENTRO = -0.13339070 eigenvalues EBANDS = -6973.25514076 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.88647271 eV energy without entropy = -80.75308201 energy(sigma->0) = -80.81977736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.1256: real time 0.1290 SETDIJ: cpu time 0.2220: real time 0.2232 EDDAV: cpu time 7.7514: real time 7.7853 DOS: cpu time 0.0034: real time 0.0035 CHARGE: cpu time 0.5051: real time 0.5073 MIXING: cpu time 0.0064: real time 0.0064 -------------------------------------------- LOOP: cpu time 8.6140: real time 8.6545 eigenvalue-minimisations : 5992 total energy-change (2. order) :-0.3440595E+00 (-0.2044708E+00) number of electron 480.0000004 magnetization augmentation part 76.9545350 magnetization Broyden mixing: rms(total) = 0.17532E+01 rms(broyden)= 0.17530E+01 rms(prec ) = 0.25045E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5068 2.2522 1.3033 1.3033 0.5650 0.5650 0.3841 0.3841 0.2475 0.2475 0.1782 0.1782 0.1523 0.0975 0.0975 0.0764 0.0764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20127.21471839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.36520529 PAW double counting = 42760.26620594 -43138.25082200 entropy T*S EENTRO = -0.12455019 eigenvalues EBANDS = -6974.75500565 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -81.23053217 eV energy without entropy = -81.10598199 energy(sigma->0) = -81.16825708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.1250: real time 0.1258 SETDIJ: cpu time 0.2254: real time 0.2265 EDDAV: cpu time 8.2388: real time 8.2749 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5080: real time 0.5102 MIXING: cpu time 0.0078: real time 0.0078 -------------------------------------------- LOOP: cpu time 9.1084: real time 9.1486 eigenvalue-minimisations : 6456 total energy-change (2. order) : 0.4820732E+00 (-0.1681807E+00) number of electron 480.0000004 magnetization augmentation part 77.1132858 magnetization Broyden mixing: rms(total) = 0.11866E+01 rms(broyden)= 0.11865E+01 rms(prec ) = 0.16195E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4989 2.2911 1.3047 1.3047 0.5700 0.5700 0.4566 0.4566 0.2520 0.2520 0.1892 0.1892 0.1718 0.1206 0.1206 0.0890 0.0739 0.0689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20128.26809493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.38890660 PAW double counting = 42772.55899084 -43150.18730074 entropy T*S EENTRO = -0.13045959 eigenvalues EBANDS = -6973.59365401 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.74845901 eV energy without entropy = -80.61799942 energy(sigma->0) = -80.68322922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 0.1254: real time 0.1262 SETDIJ: cpu time 0.2229: real time 0.2241 EDDAV: cpu time 8.0144: real time 8.0494 DOS: cpu time 0.0049: real time 0.0050 CHARGE: cpu time 0.5097: real time 0.5121 MIXING: cpu time 0.0074: real time 0.0074 -------------------------------------------- LOOP: cpu time 8.8847: real time 8.9242 eigenvalue-minimisations : 6264 total energy-change (2. order) :-0.3214301E+00 (-0.1408189E+00) number of electron 480.0000004 magnetization augmentation part 76.8985778 magnetization Broyden mixing: rms(total) = 0.17769E+01 rms(broyden)= 0.17767E+01 rms(prec ) = 0.26462E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4853 2.3014 1.3463 1.3463 0.5894 0.5894 0.4543 0.4543 0.3115 0.2062 0.2062 0.1908 0.1908 0.1280 0.1280 0.0892 0.0759 0.0759 0.0511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20128.24174250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.46282117 PAW double counting = 42785.79879474 -43162.98531924 entropy T*S EENTRO = -0.12457838 eigenvalues EBANDS = -6974.46301772 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -81.06988912 eV energy without entropy = -80.94531074 energy(sigma->0) = -81.00759993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 0.1251: real time 0.1259 SETDIJ: cpu time 0.2223: real time 0.2236 EDDAV: cpu time 7.6732: real time 7.7072 DOS: cpu time 0.0033: real time 0.0034 CHARGE: cpu time 0.5096: real time 0.5121 MIXING: cpu time 0.0065: real time 0.0065 -------------------------------------------- LOOP: cpu time 8.5400: real time 8.5787 eigenvalue-minimisations : 5896 total energy-change (2. order) : 0.3450319E+00 (-0.1313993E+00) number of electron 480.0000004 magnetization augmentation part 76.6862001 magnetization Broyden mixing: rms(total) = 0.12098E+01 rms(broyden)= 0.12097E+01 rms(prec ) = 0.16791E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4796 2.3040 1.3799 1.3799 0.6930 0.6930 0.4211 0.4211 0.3457 0.2264 0.2264 0.1732 0.1732 0.1459 0.1459 0.0888 0.0888 0.0749 0.0749 0.0555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20131.39101947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.58313703 PAW double counting = 42803.43064817 -43180.65534098 entropy T*S EENTRO = -0.14401514 eigenvalues EBANDS = -6971.03141970 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.72485727 eV energy without entropy = -80.58084213 energy(sigma->0) = -80.65284970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 0.1255: real time 0.1271 SETDIJ: cpu time 0.2222: real time 0.2232 EDDAV: cpu time 8.0783: real time 8.1598 DOS: cpu time 0.0045: real time 0.0045 CHARGE: cpu time 0.5296: real time 0.5328 MIXING: cpu time 0.0078: real time 0.0078 -------------------------------------------- LOOP: cpu time 8.9677: real time 9.0553 eigenvalue-minimisations : 5952 total energy-change (2. order) : 0.1006227E+00 (-0.7877099E-01) number of electron 480.0000004 magnetization augmentation part 77.0109956 magnetization Broyden mixing: rms(total) = 0.11886E+01 rms(broyden)= 0.11886E+01 rms(prec ) = 0.17402E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4864 2.3103 1.4726 1.4726 0.8079 0.8079 0.4080 0.4080 0.3958 0.2449 0.2449 0.1713 0.1713 0.1668 0.1668 0.1031 0.1031 0.0769 0.0745 0.0745 0.0470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20131.52012834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.54728789 PAW double counting = 42806.93418777 -43183.77650142 entropy T*S EENTRO = -0.13588738 eigenvalues EBANDS = -6971.15634593 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.62423460 eV energy without entropy = -80.48834722 energy(sigma->0) = -80.55629091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 0.1310: real time 0.1321 SETDIJ: cpu time 0.2249: real time 0.2265 EDDAV: cpu time 7.9259: real time 7.9695 DOS: cpu time 0.0043: real time 0.0043 CHARGE: cpu time 0.5106: real time 0.5129 MIXING: cpu time 0.0071: real time 0.0071 -------------------------------------------- LOOP: cpu time 8.8039: real time 8.8524 eigenvalue-minimisations : 5944 total energy-change (2. order) : 0.6218630E-01 (-0.7225534E-01) number of electron 480.0000004 magnetization augmentation part 76.8514786 magnetization Broyden mixing: rms(total) = 0.92589E+00 rms(broyden)= 0.92578E+00 rms(prec ) = 0.13064E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4780 2.2472 1.4597 1.4597 0.9145 0.9145 0.4196 0.4196 0.3621 0.2636 0.2636 0.2148 0.1729 0.1729 0.1750 0.1143 0.1143 0.0882 0.0736 0.0736 0.0681 0.0469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20133.23342110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.58270287 PAW double counting = 42812.92778410 -43189.33245689 entropy T*S EENTRO = -0.14416720 eigenvalues EBANDS = -6969.84564290 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.56204830 eV energy without entropy = -80.41788110 energy(sigma->0) = -80.48996470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 0.1253: real time 0.1260 SETDIJ: cpu time 0.2243: real time 0.2255 EDDAV: cpu time 7.9804: real time 8.0162 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 0.5076: real time 0.5101 MIXING: cpu time 0.0111: real time 0.0111 -------------------------------------------- LOOP: cpu time 8.8523: real time 8.8925 eigenvalue-minimisations : 6200 total energy-change (2. order) : 0.1937871E-01 (-0.6717571E-01) number of electron 480.0000004 magnetization augmentation part 76.9151830 magnetization Broyden mixing: rms(total) = 0.98837E+00 rms(broyden)= 0.98827E+00 rms(prec ) = 0.14376E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4726 2.2521 1.4197 1.4197 1.0247 1.0247 0.4324 0.4324 0.3383 0.3383 0.2580 0.2580 0.1799 0.1799 0.1701 0.1291 0.1118 0.0963 0.0779 0.0779 0.0671 0.0626 0.0461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20132.11964689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.54190389 PAW double counting = 42801.26505672 -43177.12891512 entropy T*S EENTRO = -0.14305018 eigenvalues EBANDS = -6971.44117082 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.54266959 eV energy without entropy = -80.39961940 energy(sigma->0) = -80.47114450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 0.1251: real time 0.1290 SETDIJ: cpu time 0.2238: real time 0.2249 EDDAV: cpu time 8.1722: real time 8.2084 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 0.5076: real time 0.5101 MIXING: cpu time 0.0073: real time 0.0074 -------------------------------------------- LOOP: cpu time 9.0395: real time 9.0831 eigenvalue-minimisations : 6336 total energy-change (2. order) : 0.4937335E-01 (-0.5029382E-01) number of electron 480.0000004 magnetization augmentation part 76.9005598 magnetization Broyden mixing: rms(total) = 0.78279E+00 rms(broyden)= 0.78270E+00 rms(prec ) = 0.11672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4624 2.2561 1.5852 1.2635 1.0653 1.0653 0.4244 0.4244 0.3824 0.3824 0.2505 0.2505 0.1803 0.1803 0.1717 0.1384 0.1140 0.0916 0.0916 0.0751 0.0718 0.0718 0.0527 0.0468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20132.08523844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.52839976 PAW double counting = 42800.83084585 -43176.34802036 entropy T*S EENTRO = -0.13870412 eigenvalues EBANDS = -6971.76373175 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.49329624 eV energy without entropy = -80.35459212 energy(sigma->0) = -80.42394418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 0.1249: real time 0.1258 SETDIJ: cpu time 0.2223: real time 0.2234 EDDAV: cpu time 7.4645: real time 7.4975 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5059: real time 0.5083 MIXING: cpu time 0.0118: real time 0.0118 -------------------------------------------- LOOP: cpu time 8.3330: real time 8.3704 eigenvalue-minimisations : 5712 total energy-change (2. order) : 0.1000198E+00 (-0.1434424E-01) number of electron 480.0000004 magnetization augmentation part 76.9438012 magnetization Broyden mixing: rms(total) = 0.50620E+00 rms(broyden)= 0.50617E+00 rms(prec ) = 0.72470E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4676 2.2371 1.6349 1.6349 1.0112 1.0112 0.4569 0.4569 0.4092 0.4092 0.2393 0.2393 0.2011 0.1720 0.1720 0.1588 0.1588 0.1051 0.1051 0.0909 0.0759 0.0759 0.0635 0.0575 0.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20132.65623565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.55211834 PAW double counting = 42804.88615989 -43180.18500997 entropy T*S EENTRO = -0.15228219 eigenvalues EBANDS = -6971.32117964 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.39327640 eV energy without entropy = -80.24099421 energy(sigma->0) = -80.31713530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 0.1254: real time 0.1261 SETDIJ: cpu time 0.2235: real time 0.2246 EDDAV: cpu time 7.8034: real time 7.8377 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 0.5046: real time 0.5069 MIXING: cpu time 0.0104: real time 0.0104 -------------------------------------------- LOOP: cpu time 8.6707: real time 8.7094 eigenvalue-minimisations : 6048 total energy-change (2. order) : 0.1992126E-01 (-0.1119051E-01) number of electron 480.0000004 magnetization augmentation part 76.8618634 magnetization Broyden mixing: rms(total) = 0.41175E+00 rms(broyden)= 0.41171E+00 rms(prec ) = 0.58377E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4681 2.1275 2.1275 1.1750 1.0915 1.0915 0.4941 0.4941 0.4463 0.4463 0.3185 0.2320 0.2320 0.1731 0.1731 0.1834 0.1645 0.1243 0.1028 0.1028 0.0831 0.0762 0.0762 0.0636 0.0558 0.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20133.90488866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.60787700 PAW double counting = 42810.40785121 -43185.57533999 entropy T*S EENTRO = -0.14729933 eigenvalues EBANDS = -6970.24470819 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.37335514 eV energy without entropy = -80.22605580 energy(sigma->0) = -80.29970547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- POTLOK: cpu time 0.1252: real time 0.1260 SETDIJ: cpu time 0.2233: real time 0.2244 EDDAV: cpu time 7.8689: real time 7.9035 DOS: cpu time 0.0036: real time 0.0036 CHARGE: cpu time 0.5093: real time 0.5117 MIXING: cpu time 0.0073: real time 0.0073 -------------------------------------------- LOOP: cpu time 8.7375: real time 8.7764 eigenvalue-minimisations : 6136 total energy-change (2. order) :-0.5185629E-02 (-0.1121783E-01) number of electron 480.0000004 magnetization augmentation part 76.9422762 magnetization Broyden mixing: rms(total) = 0.44104E+00 rms(broyden)= 0.44099E+00 rms(prec ) = 0.64609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4619 2.1840 2.1840 1.2144 1.0540 1.0540 0.4752 0.4752 0.4761 0.4761 0.4185 0.2368 0.2368 0.1749 0.1749 0.1807 0.1807 0.1288 0.1064 0.0948 0.0911 0.0770 0.0753 0.0753 0.0626 0.0563 0.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20133.64205685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.60032814 PAW double counting = 42809.38518864 -43184.33135809 entropy T*S EENTRO = -0.15844482 eigenvalues EBANDS = -6970.71535061 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.37854077 eV energy without entropy = -80.22009595 energy(sigma->0) = -80.29931836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- POTLOK: cpu time 0.1250: real time 0.1271 SETDIJ: cpu time 0.2238: real time 0.2248 EDDAV: cpu time 8.1511: real time 8.2014 DOS: cpu time 0.0037: real time 0.0037 CHARGE: cpu time 0.5236: real time 0.5268 MIXING: cpu time 0.0121: real time 0.0121 -------------------------------------------- LOOP: cpu time 9.0392: real time 9.0959 eigenvalue-minimisations : 5928 total energy-change (2. order) : 0.2892165E-01 (-0.7503860E-02) number of electron 480.0000004 magnetization augmentation part 76.9073205 magnetization Broyden mixing: rms(total) = 0.25689E+00 rms(broyden)= 0.25685E+00 rms(prec ) = 0.35778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4625 2.2518 2.2518 1.3692 1.0159 1.0159 0.5671 0.5671 0.4245 0.4245 0.4174 0.2426 0.2426 0.1965 0.1965 0.1770 0.1770 0.1296 0.1296 0.1024 0.1024 0.0887 0.0791 0.0761 0.0761 0.0631 0.0560 0.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20134.32984367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.63027672 PAW double counting = 42813.17624840 -43188.00729551 entropy T*S EENTRO = -0.15195594 eigenvalues EBANDS = -6970.15020193 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.34961911 eV energy without entropy = -80.19766317 energy(sigma->0) = -80.27364114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- POTLOK: cpu time 0.1370: real time 0.1384 SETDIJ: cpu time 0.2227: real time 0.2244 EDDAV: cpu time 8.0532: real time 8.0990 DOS: cpu time 0.0037: real time 0.0037 CHARGE: cpu time 0.5089: real time 0.5113 MIXING: cpu time 0.0074: real time 0.0074 -------------------------------------------- LOOP: cpu time 8.9329: real time 8.9842 eigenvalue-minimisations : 5984 total energy-change (2. order) : 0.7481341E-02 (-0.2940319E-02) number of electron 480.0000004 magnetization augmentation part 76.9439029 magnetization Broyden mixing: rms(total) = 0.21051E+00 rms(broyden)= 0.21049E+00 rms(prec ) = 0.29472E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4688 2.2329 2.2329 1.4827 1.0379 1.0379 0.7093 0.7093 0.4196 0.4196 0.3506 0.3506 0.2456 0.2456 0.1766 0.1766 0.1784 0.1784 0.1514 0.1150 0.1012 0.1012 0.0818 0.0753 0.0753 0.0766 0.0626 0.0561 0.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20134.68990456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.63686312 PAW double counting = 42814.41013519 -43189.14423201 entropy T*S EENTRO = -0.15549465 eigenvalues EBANDS = -6969.88265768 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.34213777 eV energy without entropy = -80.18664312 energy(sigma->0) = -80.26439045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- POTLOK: cpu time 0.1255: real time 0.1263 SETDIJ: cpu time 0.2238: real time 0.2250 EDDAV: cpu time 7.7224: real time 7.7562 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5088: real time 0.5110 MIXING: cpu time 0.0075: real time 0.0075 -------------------------------------------- LOOP: cpu time 8.5915: real time 8.6296 eigenvalue-minimisations : 5960 total energy-change (2. order) :-0.6232829E-02 (-0.2904270E-02) number of electron 480.0000004 magnetization augmentation part 76.9336086 magnetization Broyden mixing: rms(total) = 0.24581E+00 rms(broyden)= 0.24579E+00 rms(prec ) = 0.36441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4726 2.3005 2.3005 1.5535 1.0077 1.0077 0.8162 0.8162 0.4147 0.4147 0.4017 0.4017 0.2424 0.2424 0.1976 0.1976 0.1742 0.1742 0.1457 0.1265 0.1037 0.0965 0.0965 0.0806 0.0756 0.0756 0.0770 0.0627 0.0561 0.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20134.76611512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.63120007 PAW double counting = 42815.30819624 -43190.00327404 entropy T*S EENTRO = -0.15647132 eigenvalues EBANDS = -6969.84505924 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.34837060 eV energy without entropy = -80.19189928 energy(sigma->0) = -80.27013494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: cpu time 0.1253: real time 0.1287 SETDIJ: cpu time 0.2224: real time 0.2235 EDDAV: cpu time 7.6625: real time 7.6959 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5067: real time 0.5091 MIXING: cpu time 0.0111: real time 0.0112 -------------------------------------------- LOOP: cpu time 8.5316: real time 8.5719 eigenvalue-minimisations : 5888 total energy-change (2. order) : 0.8559741E-02 (-0.2344357E-02) number of electron 480.0000004 magnetization augmentation part 76.9480555 magnetization Broyden mixing: rms(total) = 0.18896E+00 rms(broyden)= 0.18894E+00 rms(prec ) = 0.27135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4733 2.4626 2.4626 1.1324 1.1324 0.9758 0.9758 0.9218 0.4397 0.4397 0.4117 0.4117 0.2399 0.2399 0.2282 0.2028 0.1762 0.1762 0.1439 0.1439 0.1070 0.1070 0.0991 0.0991 0.0770 0.0770 0.0776 0.0734 0.0627 0.0561 0.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20134.94497356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.63690971 PAW double counting = 42816.50840802 -43191.13504535 entropy T*S EENTRO = -0.15342379 eigenvalues EBANDS = -6969.73483871 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.33981086 eV energy without entropy = -80.18638707 energy(sigma->0) = -80.26309896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- POTLOK: cpu time 0.1252: real time 0.1260 SETDIJ: cpu time 0.2241: real time 0.2252 EDDAV: cpu time 7.8067: real time 7.8421 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5094: real time 0.5118 MIXING: cpu time 0.0092: real time 0.0093 -------------------------------------------- LOOP: cpu time 8.6782: real time 8.7180 eigenvalue-minimisations : 6024 total energy-change (2. order) : 0.3291098E-02 (-0.1690313E-02) number of electron 480.0000004 magnetization augmentation part 76.9340199 magnetization Broyden mixing: rms(total) = 0.15172E+00 rms(broyden)= 0.15171E+00 rms(prec ) = 0.22531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4723 2.5296 2.5296 1.2553 1.0494 1.0494 0.9137 0.9137 0.4591 0.4591 0.4203 0.4203 0.2932 0.2370 0.2370 0.1954 0.1769 0.1769 0.1733 0.1411 0.1411 0.1045 0.1021 0.1021 0.0920 0.0763 0.0763 0.0763 0.0747 0.0627 0.0561 0.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20134.77493251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.63432381 PAW double counting = 42815.15675028 -43189.70407302 entropy T*S EENTRO = -0.15479143 eigenvalues EBANDS = -6969.97694971 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.33651976 eV energy without entropy = -80.18172834 energy(sigma->0) = -80.25912405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- POTLOK: cpu time 0.1247: real time 0.1258 SETDIJ: cpu time 0.2236: real time 0.2248 EDDAV: cpu time 7.8235: real time 7.8597 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5082: real time 0.5105 MIXING: cpu time 0.0079: real time 0.0079 -------------------------------------------- LOOP: cpu time 8.6913: real time 8.7321 eigenvalue-minimisations : 6064 total energy-change (2. order) : 0.2633241E-02 (-0.8977995E-03) number of electron 480.0000004 magnetization augmentation part 76.9291385 magnetization Broyden mixing: rms(total) = 0.95409E-01 rms(broyden)= 0.95394E-01 rms(prec ) = 0.13836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4767 2.4983 2.4983 1.6543 1.1123 1.1123 0.8546 0.8546 0.4741 0.4741 0.4279 0.4279 0.3458 0.2377 0.2377 0.1788 0.1788 0.2001 0.1926 0.1579 0.1579 0.1125 0.1125 0.0985 0.0985 0.0871 0.0764 0.0764 0.0783 0.0724 0.0627 0.0561 0.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20135.05951460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.64402455 PAW double counting = 42816.98869583 -43191.48983811 entropy T*S EENTRO = -0.15449835 eigenvalues EBANDS = -6969.74590865 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.33388652 eV energy without entropy = -80.17938817 energy(sigma->0) = -80.25663735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- POTLOK: cpu time 0.1249: real time 0.1258 SETDIJ: cpu time 0.2242: real time 0.2253 EDDAV: cpu time 7.7647: real time 7.8005 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5094: real time 0.5120 MIXING: cpu time 0.0082: real time 0.0082 -------------------------------------------- LOOP: cpu time 8.6349: real time 8.6754 eigenvalue-minimisations : 5984 total energy-change (2. order) : 0.4536187E-03 (-0.6525036E-03) number of electron 480.0000004 magnetization augmentation part 76.9556334 magnetization Broyden mixing: rms(total) = 0.87520E-01 rms(broyden)= 0.87508E-01 rms(prec ) = 0.12368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4841 2.4181 2.4181 2.0048 1.2043 1.2043 0.8785 0.8785 0.5415 0.5415 0.4177 0.4177 0.3494 0.2399 0.2399 0.2411 0.1969 0.1769 0.1769 0.1827 0.1512 0.1335 0.1086 0.1086 0.0973 0.0973 0.0761 0.0761 0.0815 0.0778 0.0727 0.0627 0.0561 0.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20135.18002761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.64361233 PAW double counting = 42818.41872384 -43192.91099466 entropy T*S EENTRO = -0.15366983 eigenvalues EBANDS = -6969.63422978 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.33343290 eV energy without entropy = -80.17976307 energy(sigma->0) = -80.25659799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- POTLOK: cpu time 0.1251: real time 0.1268 SETDIJ: cpu time 0.2236: real time 0.2248 EDDAV: cpu time 8.2811: real time 8.3773 DOS: cpu time 0.0030: real time 0.0030 CHARGE: cpu time 0.5273: real time 0.5299 MIXING: cpu time 0.0112: real time 0.0113 -------------------------------------------- LOOP: cpu time 9.1714: real time 9.2731 eigenvalue-minimisations : 5968 total energy-change (2. order) : 0.1221671E-02 (-0.3253897E-03) number of electron 480.0000004 magnetization augmentation part 76.9398419 magnetization Broyden mixing: rms(total) = 0.56214E-01 rms(broyden)= 0.56208E-01 rms(prec ) = 0.80568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4868 2.4752 2.4752 1.9092 1.2658 1.2658 0.8971 0.8971 0.5910 0.5910 0.4189 0.4189 0.3442 0.3442 0.2388 0.2388 0.2124 0.2124 0.1767 0.1767 0.1517 0.1517 0.1401 0.1074 0.1074 0.0963 0.0963 0.0819 0.0762 0.0762 0.0779 0.0724 0.0627 0.0561 0.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20135.11562378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.64223132 PAW double counting = 42818.08615895 -43192.58237350 entropy T*S EENTRO = -0.15377085 eigenvalues EBANDS = -6969.69198619 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.33221123 eV energy without entropy = -80.17844038 energy(sigma->0) = -80.25532581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- POTLOK: cpu time 0.1378: real time 0.1387 SETDIJ: cpu time 0.2257: real time 0.2269 EDDAV: cpu time 8.1879: real time 8.2289 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5102: real time 0.5127 MIXING: cpu time 0.0086: real time 0.0086 -------------------------------------------- LOOP: cpu time 9.0738: real time 9.1195 eigenvalue-minimisations : 6160 total energy-change (2. order) : 0.5772738E-04 (-0.1278485E-03) number of electron 480.0000004 magnetization augmentation part 76.9386354 magnetization Broyden mixing: rms(total) = 0.53244E-01 rms(broyden)= 0.53241E-01 rms(prec ) = 0.76408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4839 2.4970 2.4970 1.9264 1.2529 1.2529 0.9186 0.9186 0.6304 0.6304 0.4186 0.4186 0.3876 0.3876 0.2386 0.2386 0.2129 0.2129 0.1769 0.1769 0.1613 0.1515 0.1515 0.1234 0.1071 0.1071 0.0969 0.0969 0.0815 0.0761 0.0761 0.0778 0.0725 0.0627 0.0561 0.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20135.06539659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.63933735 PAW double counting = 42817.27518021 -43191.77518390 entropy T*S EENTRO = -0.15333508 eigenvalues EBANDS = -6969.73590832 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.33215351 eV energy without entropy = -80.17881843 energy(sigma->0) = -80.25548597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- POTLOK: cpu time 0.1247: real time 0.1259 SETDIJ: cpu time 0.2234: real time 0.2250 EDDAV: cpu time 7.5736: real time 7.6220 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 0.5053: real time 0.5083 MIXING: cpu time 0.0120: real time 0.0120 -------------------------------------------- LOOP: cpu time 8.4424: real time 8.4967 eigenvalue-minimisations : 5808 total energy-change (2. order) : 0.5300191E-03 (-0.6982876E-04) number of electron 480.0000004 magnetization augmentation part 76.9396389 magnetization Broyden mixing: rms(total) = 0.25990E-01 rms(broyden)= 0.25987E-01 rms(prec ) = 0.37391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4903 2.7571 2.3045 1.6326 1.6326 1.1448 1.1448 0.8419 0.8419 0.5238 0.5238 0.4153 0.4153 0.4097 0.2668 0.2372 0.2372 0.2142 0.1772 0.1772 0.1939 0.1673 0.1517 0.1517 0.1306 0.1072 0.1072 0.0968 0.0968 0.0815 0.0762 0.0762 0.0779 0.0724 0.0627 0.0561 0.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20135.12046629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.63962011 PAW double counting = 42817.89607849 -43192.37304645 entropy T*S EENTRO = -0.15341821 eigenvalues EBANDS = -6969.70354395 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.33162349 eV energy without entropy = -80.17820527 energy(sigma->0) = -80.25491438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- POTLOK: cpu time 0.1248: real time 0.1285 SETDIJ: cpu time 0.2225: real time 0.2239 EDDAV: cpu time 7.7493: real time 7.7972 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 0.5072: real time 0.5102 MIXING: cpu time 0.0110: real time 0.0111 -------------------------------------------- LOOP: cpu time 8.6181: real time 8.6742 eigenvalue-minimisations : 6008 total energy-change (2. order) :-0.1182000E-03 (-0.8273962E-04) number of electron 480.0000004 magnetization augmentation part 76.9377789 magnetization Broyden mixing: rms(total) = 0.42371E-01 rms(broyden)= 0.42368E-01 rms(prec ) = 0.57850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4925 2.8620 2.1860 2.1860 1.2401 1.2401 1.1183 0.8915 0.8915 0.5390 0.5390 0.4428 0.4194 0.4194 0.3021 0.2368 0.2368 0.2208 0.2208 0.1771 0.1771 0.1639 0.1639 0.1414 0.1414 0.1093 0.1093 0.1018 0.0971 0.0971 0.0462 0.0561 0.0627 0.0761 0.0761 0.0816 0.0778 0.0724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20135.09373556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.63824198 PAW double counting = 42817.86018546 -43192.32606077 entropy T*S EENTRO = -0.15285859 eigenvalues EBANDS = -6969.74066704 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.33174169 eV energy without entropy = -80.17888310 energy(sigma->0) = -80.25531239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- POTLOK: cpu time 0.1248: real time 0.1260 SETDIJ: cpu time 0.2232: real time 0.2247 EDDAV: cpu time 7.7404: real time 7.7900 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5065: real time 0.5096 MIXING: cpu time 0.0096: real time 0.0097 -------------------------------------------- LOOP: cpu time 8.6080: real time 8.6635 eigenvalue-minimisations : 5944 total energy-change (2. order) : 0.1478470E-03 (-0.3857593E-04) number of electron 480.0000004 magnetization augmentation part 76.9374854 magnetization Broyden mixing: rms(total) = 0.22330E-01 rms(broyden)= 0.22327E-01 rms(prec ) = 0.32576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4970 2.7900 2.3283 2.3283 1.3067 1.3067 0.9608 0.9608 0.7542 0.7542 0.5250 0.5250 0.4196 0.4196 0.3255 0.2384 0.2384 0.2575 0.2396 0.2006 0.1770 0.1770 0.1576 0.1576 0.1394 0.1306 0.1101 0.1101 0.1040 0.0970 0.0970 0.0462 0.0561 0.0627 0.0761 0.0761 0.0816 0.0778 0.0724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20135.17397468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.64007860 PAW double counting = 42818.19976657 -43192.65993904 entropy T*S EENTRO = -0.15283354 eigenvalues EBANDS = -6969.66784457 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.33159384 eV energy without entropy = -80.17876030 energy(sigma->0) = -80.25517707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- POTLOK: cpu time 0.1252: real time 0.1261 SETDIJ: cpu time 0.2217: real time 0.2235 EDDAV: cpu time 7.4516: real time 7.5001 DOS: cpu time 0.0039: real time 0.0039 CHARGE: cpu time 0.5088: real time 0.5125 MIXING: cpu time 0.0097: real time 0.0098 -------------------------------------------- LOOP: cpu time 8.3208: real time 8.3759 eigenvalue-minimisations : 5720 total energy-change (2. order) : 0.5474129E-04 (-0.2367901E-04) number of electron 480.0000004 magnetization augmentation part 76.9385770 magnetization Broyden mixing: rms(total) = 0.13526E-01 rms(broyden)= 0.13523E-01 rms(prec ) = 0.19012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5026 2.6655 2.6655 2.2073 1.3946 1.3946 1.0036 1.0036 0.7377 0.7022 0.7022 0.4706 0.4210 0.4210 0.4030 0.3101 0.2385 0.2385 0.2240 0.2240 0.1770 0.1770 0.1752 0.1568 0.1568 0.1346 0.1346 0.1086 0.1086 0.1005 0.0970 0.0970 0.0462 0.0561 0.0627 0.0761 0.0761 0.0816 0.0778 0.0724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20135.18466164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.63964056 PAW double counting = 42818.19566912 -43192.65764010 entropy T*S EENTRO = -0.15300718 eigenvalues EBANDS = -6969.65469269 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.33153910 eV energy without entropy = -80.17853192 energy(sigma->0) = -80.25503551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- POTLOK: cpu time 0.1250: real time 0.1260 SETDIJ: cpu time 0.2223: real time 0.2237 EDDAV: cpu time 7.6108: real time 7.6607 DOS: cpu time 0.0034: real time 0.0034 CHARGE: cpu time 0.5092: real time 0.5119 MIXING: cpu time 0.0095: real time 0.0096 -------------------------------------------- LOOP: cpu time 8.4802: real time 8.5352 eigenvalue-minimisations : 5832 total energy-change (2. order) : 0.3349053E-04 (-0.1089663E-04) number of electron 480.0000004 magnetization augmentation part 76.9362786 magnetization Broyden mixing: rms(total) = 0.89551E-02 rms(broyden)= 0.89534E-02 rms(prec ) = 0.12360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5032 2.8271 2.5425 2.1030 1.4230 1.4230 1.0637 1.0637 0.8052 0.8052 0.5276 0.5276 0.4816 0.4178 0.4178 0.3513 0.2379 0.2379 0.2412 0.2412 0.2272 0.1771 0.1771 0.1638 0.1638 0.1491 0.1445 0.1273 0.1087 0.1087 0.1009 0.0970 0.0970 0.0462 0.0561 0.0627 0.0761 0.0761 0.0816 0.0778 0.0724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20135.22077372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.64095437 PAW double counting = 42818.11038687 -43192.56963322 entropy T*S EENTRO = -0.15292010 eigenvalues EBANDS = -6969.62267264 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.33150561 eV energy without entropy = -80.17858550 energy(sigma->0) = -80.25504556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- POTLOK: cpu time 0.1251: real time 0.1270 SETDIJ: cpu time 0.2236: real time 0.2250 EDDAV: cpu time 7.7819: real time 7.8411 DOS: cpu time 0.0080: real time 0.0080 CHARGE: cpu time 0.5203: real time 0.5236 MIXING: cpu time 0.0114: real time 0.0115 -------------------------------------------- LOOP: cpu time 8.6705: real time 8.7362 eigenvalue-minimisations : 5456 total energy-change (2. order) : 0.1011013E-04 (-0.3942274E-05) number of electron 480.0000004 magnetization augmentation part 76.9365378 magnetization Broyden mixing: rms(total) = 0.68474E-02 rms(broyden)= 0.68468E-02 rms(prec ) = 0.98901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5039 2.9314 2.3201 2.2823 1.4981 1.4981 1.0864 1.0864 0.8193 0.8193 0.5507 0.5507 0.4179 0.4179 0.4109 0.4109 0.2795 0.2376 0.2376 0.2324 0.2324 0.1771 0.1771 0.1766 0.1766 0.1524 0.1524 0.1357 0.1304 0.1087 0.1087 0.1010 0.0970 0.0970 0.0462 0.0561 0.0627 0.0761 0.0761 0.0816 0.0778 0.0724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20135.22517025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.64060465 PAW double counting = 42818.01393741 -43192.47061001 entropy T*S EENTRO = -0.15291575 eigenvalues EBANDS = -6969.62049437 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.33149550 eV energy without entropy = -80.17857975 energy(sigma->0) = -80.25503762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- POTLOK: cpu time 0.1297: real time 0.1307 SETDIJ: cpu time 0.2223: real time 0.2237 EDDAV: cpu time 6.7607: real time 6.8053 DOS: cpu time 0.0037: real time 0.0037 CHARGE: cpu time 0.5134: real time 0.5163 MIXING: cpu time 0.0110: real time 0.0110 -------------------------------------------- LOOP: cpu time 7.6407: real time 7.6907 eigenvalue-minimisations : 4776 total energy-change (2. order) : 0.4323025E-05 (-0.1280358E-05) number of electron 480.0000004 magnetization augmentation part 76.9368689 magnetization Broyden mixing: rms(total) = 0.54771E-02 rms(broyden)= 0.54766E-02 rms(prec ) = 0.79739E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5080 2.9952 2.3053 2.3053 1.5403 1.5403 1.0972 1.0972 0.8011 0.8011 0.5300 0.5300 0.5092 0.5092 0.4217 0.4217 0.3470 0.2864 0.2381 0.2381 0.2362 0.2362 0.1771 0.1771 0.1809 0.1734 0.1541 0.1541 0.1410 0.1283 0.1087 0.1087 0.1009 0.0970 0.0970 0.0462 0.0561 0.0627 0.0761 0.0761 0.0816 0.0778 0.0724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20135.24104817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.64076011 PAW double counting = 42818.05929326 -43192.51442405 entropy T*S EENTRO = -0.15291787 eigenvalues EBANDS = -6969.60630727 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.33149117 eV energy without entropy = -80.17857331 energy(sigma->0) = -80.25503224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- POTLOK: cpu time 0.1251: real time 0.1263 SETDIJ: cpu time 0.2225: real time 0.2239 EDDAV: cpu time 5.7974: real time 5.8333 DOS: cpu time 0.0035: real time 0.0035 CHARGE: cpu time 0.5082: real time 0.5110 MIXING: cpu time 0.0115: real time 0.0115 -------------------------------------------- LOOP: cpu time 6.6682: real time 6.7095 eigenvalue-minimisations : 4112 total energy-change (2. order) :-0.1710090E-05 (-0.1141096E-05) number of electron 480.0000004 magnetization augmentation part 76.9367216 magnetization Broyden mixing: rms(total) = 0.56605E-02 rms(broyden)= 0.56601E-02 rms(prec ) = 0.83257E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5205 2.8182 2.5873 2.1684 1.6894 1.6894 1.1475 1.1475 0.8589 0.8589 0.7113 0.7113 0.5076 0.5076 0.4193 0.4193 0.3300 0.3300 0.2379 0.2379 0.2365 0.2365 0.2088 0.1771 0.1771 0.1675 0.1675 0.1512 0.1512 0.1388 0.1286 0.1087 0.1087 0.1009 0.0970 0.0970 0.0462 0.0561 0.0627 0.0761 0.0761 0.0816 0.0778 0.0724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20135.24669762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.64102810 PAW double counting = 42818.06289572 -43192.51686186 entropy T*S EENTRO = -0.15286590 eigenvalues EBANDS = -6969.60214415 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.33149288 eV energy without entropy = -80.17862699 energy(sigma->0) = -80.25505994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- POTLOK: cpu time 0.1249: real time 0.1260 SETDIJ: cpu time 0.2222: real time 0.2240 EDDAV: cpu time 5.8095: real time 5.8454 DOS: cpu time 0.0033: real time 0.0033 CHARGE: cpu time 0.5046: real time 0.5075 MIXING: cpu time 0.0151: real time 0.0151 -------------------------------------------- LOOP: cpu time 6.6796: real time 6.7214 eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.4000081E-05 (-0.1330379E-05) number of electron 480.0000004 magnetization augmentation part 76.9359885 magnetization Broyden mixing: rms(total) = 0.36658E-02 rms(broyden)= 0.36651E-02 rms(prec ) = 0.53459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5261 2.7906 2.7906 2.2433 1.7397 1.7397 1.1817 1.1817 0.8814 0.8814 0.7212 0.7212 0.5191 0.5191 0.4191 0.4191 0.3466 0.3466 0.2377 0.2377 0.2562 0.2358 0.2358 0.1771 0.1771 0.1860 0.1677 0.1677 0.1499 0.1499 0.1390 0.1286 0.1087 0.1087 0.1009 0.0970 0.0970 0.0462 0.0561 0.0627 0.0761 0.0761 0.0816 0.0778 0.0724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20135.26029270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.64130230 PAW double counting = 42818.00870590 -43192.46326062 entropy T*S EENTRO = -0.15291834 eigenvalues EBANDS = -6969.58817824 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.33148888 eV energy without entropy = -80.17857054 energy(sigma->0) = -80.25502971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- POTLOK: cpu time 0.1242: real time 0.1284 SETDIJ: cpu time 0.2222: real time 0.2236 EDDAV: cpu time 5.0227: real time 5.0530 DOS: cpu time 0.0049: real time 0.0049 CHARGE: cpu time 0.5067: real time 0.5098 MIXING: cpu time 0.0129: real time 0.0130 -------------------------------------------- LOOP: cpu time 5.8937: real time 5.9327 eigenvalue-minimisations : 3312 total energy-change (2. order) : 0.2273919E-05 (-0.3774884E-06) number of electron 480.0000004 magnetization augmentation part 76.9366455 magnetization Broyden mixing: rms(total) = 0.24556E-02 rms(broyden)= 0.24551E-02 rms(prec ) = 0.35405E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4474 2.2115 2.2115 1.8099 1.5017 1.5017 0.9062 0.9062 0.8017 0.8017 0.6240 0.3564 0.3564 0.2906 0.2906 0.3005 0.2374 0.1923 0.1923 0.2042 0.1853 0.1715 0.1591 0.1591 0.1509 0.1364 0.0427 0.1209 0.1081 0.1081 0.0559 0.0559 0.1036 0.0965 0.0965 0.0634 0.0715 0.0715 0.0841 0.0797 0.0797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20135.26798677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.64139009 PAW double counting = 42818.00089175 -43192.45493485 entropy T*S EENTRO = -0.15290987 eigenvalues EBANDS = -6969.58108977 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.33148661 eV energy without entropy = -80.17857674 energy(sigma->0) = -80.25503167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- POTLOK: cpu time 0.1247: real time 0.1257 SETDIJ: cpu time 0.2254: real time 0.2268 EDDAV: cpu time 4.3139: real time 4.3408 DOS: cpu time 0.0029: real time 0.0029 -------------------------------------------- LOOP: cpu time 4.6668: real time 4.6962 eigenvalue-minimisations : 2664 total energy-change (2. order) : 0.9345240E-06 (-0.1973356E-06) number of electron 480.0000004 magnetization augmentation part 76.9366455 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.59704825 Ewald energy TEWEN = -18686.62218317 -Hartree energ DENC = -20135.26785022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2165.64127587 PAW double counting = 42817.97231622 -43192.42559054 entropy T*S EENTRO = -0.15289598 eigenvalues EBANDS = -6969.58189383 atomic energy EATOM = 42505.50828774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -80.33148568 eV energy without entropy = -80.17858969 energy(sigma->0) = -80.25503768 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7079 0.7215 0.8145 0.6719 0.7298 1.0406 1.1045 1.1137 (the norm of the test charge is 1.0000) 1 -66.0227 2 -61.9504 3 -63.6639 4 -75.9840 5 -74.8423 6 -76.1096 7 -74.1790 8 -75.5876 9 -75.8869 10 -75.6856 11 -76.2171 12 -75.0825 13 -75.2073 14 -75.0958 15 -75.9998 16 -75.7958 17 -75.2421 18 -74.9568 19 -75.2965 20 -74.8018 21 -75.5435 22 -75.8533 23 -75.7589 24 -74.4260 25 -75.9992 26 -75.1696 27 -75.3484 28 -75.6063 29 -75.4205 30 -76.5583 31 -75.1915 32 -76.4153 33 -76.0463 34 -75.9406 35 -75.7165 36 -75.6034 37 -75.1270 38 -75.6546 39 -74.6731 40 -75.4113 41 -75.3329 42 -75.8192 43 -90.0151 44 -90.0459 45 -90.5116 46 -90.7463 47 -85.9784 48 -87.0104 49 -49.0463 50 -49.6620 51 -49.2917 52 -82.5242 53 -82.3920 54 -81.8724 55 -37.0004 56 -36.5126 57 -37.4963 58 -37.1221 59 -36.4982 60 -38.8904 61 -38.2853 62 -40.4244 63 -38.1900 64 -37.1207 65 -50.2665 66 -50.1518 67 -49.9496 68 -49.9463 69 -50.0002 70 -50.3736 E-fermi : -0.9962 XC(G=0): -8.2769 alpha+bet : -8.2178 Fermi energy: -0.9962117550 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -75.6138 2.00000 2 -75.2445 2.00000 3 -75.0153 2.00000 4 -52.9878 2.00000 5 -49.2357 2.00000 6 -48.1334 2.00000 7 -46.9444 2.00000 8 -44.5784 2.00000 9 -43.5868 2.00000 10 -42.9670 2.00000 11 -42.8788 2.00000 12 -42.8195 2.00000 13 -42.7450 2.00000 14 -42.5682 2.00000 15 -42.4156 2.00000 16 -42.3672 2.00000 17 -42.3406 2.00000 18 -42.3352 2.00000 19 -42.0721 2.00000 20 -41.9971 2.00000 21 -41.9456 2.00000 22 -41.8514 2.00000 23 -41.7692 2.00000 24 -41.7048 2.00000 25 -35.3880 2.00000 26 -34.1091 2.00000 27 -33.3377 2.00000 28 -32.3916 2.00000 29 -31.9976 2.00000 30 -31.4484 2.00000 31 -31.1718 2.00000 32 -30.8008 2.00000 33 -30.5525 2.00000 34 -30.3502 2.00000 35 -26.8620 2.00000 36 -26.5003 2.00000 37 -26.0188 2.00000 38 -25.5716 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--------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 11 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7220 VDW_SR = 1.2170 rs18 = 1.0000 alpha6 = 14.0000 alpha8 = 16.0000 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -9.03834 E6 (eV) : -3.8332 E8 (eV) : -5.2052 % E8 : 57.59 FORVDW: cpu time 0.4692: real time 0.4743 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1414.59705 1414.59705 1414.59705 Ewald -5855.70363 -6607.81186 -6223.26844 435.50762 861.07124 -626.42027 Hartree 6589.49262 6290.20431 7255.60733 432.32070 730.42475 -576.19564 E(xc) -2389.18044 -2390.06956 -2392.13456 -0.79605 -0.66154 0.41784 Local -6884.48912 -5844.03098 -7351.73560 -853.95144 -1573.08692 1185.91097 n-local -2794.90103 -2775.76790 -2738.56274 0.64711 4.16700 -2.38138 augment 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0.094784474 0.094784474 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.108E+03 -.718E+02 -.899E+01 -.110E+03 0.743E+02 0.130E+02 0.144E+01 -.104E+01 -.229E+01 -.398E-02 0.292E-03 -.215E-02 -.430E+02 0.265E+02 0.269E+02 0.422E+02 -.258E+02 -.276E+02 0.143E+01 -.366E+01 0.180E+01 0.124E-02 -.453E-02 0.565E-03 0.952E+02 -.980E+00 -.351E+02 -.968E+02 -.335E+00 0.319E+02 0.604E+00 0.147E+01 0.284E+01 -.971E-03 0.154E-02 0.550E-03 0.186E+03 0.114E+03 0.198E+03 -.189E+03 -.124E+03 -.202E+03 0.120E+01 0.566E+01 0.702E+00 -.197E-02 -.622E-02 0.594E-02 -.428E+02 -.987E+01 0.184E+03 0.527E+02 0.148E+02 -.190E+03 -.103E+02 -.482E+01 0.781E+01 -.363E-02 0.945E-03 0.505E-02 0.413E+03 0.827E+02 -.302E+02 -.435E+03 -.893E+02 0.260E+02 0.174E+02 0.956E-01 0.282E+01 -.551E-02 0.910E-02 -.563E-02 -.150E+03 0.339E+02 0.919E+02 0.152E+03 -.323E+02 -.968E+02 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-.120E-01 -.950E-02 -.288E+03 -.384E+03 0.423E+03 0.297E+03 0.417E+03 -.442E+03 -.359E+01 -.845E+01 0.361E+01 0.421E-02 0.687E-02 0.448E-02 -.421E+03 0.274E+03 -.369E+03 0.436E+03 -.294E+03 0.387E+03 -.329E+01 0.422E+01 -.415E+01 0.547E-02 0.415E-02 -.627E-02 -.268E+03 0.156E+03 0.109E+03 0.286E+03 -.151E+03 -.120E+03 -.452E+01 0.590E+00 0.411E+01 0.249E-02 -.165E-02 0.837E-02 -.296E+02 0.127E+02 -.721E+02 0.213E+02 -.114E+02 0.653E+02 0.277E+01 -.169E+01 -.502E+00 -.289E-03 0.109E-01 -.200E-01 0.719E+02 -.895E+02 0.265E+03 -.904E+02 0.105E+03 -.267E+03 0.665E+01 -.615E+00 0.158E+01 -.128E-02 0.874E-02 0.584E-02 ----------------------------------------------------------------------------------------------- -.995E+01 -.107E+02 0.219E+01 -.540E-12 -.711E-13 0.114E-12 0.996E+01 0.107E+02 -.215E+01 -.401E-02 0.206E-01 -.332E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.13051 5.37191 8.20347 -1.109620 1.512920 1.756540 8.55620 1.35328 10.54643 0.597270 -2.865947 1.032057 3.68562 4.85378 5.24458 -1.043397 0.208250 -0.402722 3.99726 1.22288 5.84957 -1.874359 -3.706852 -3.277399 4.60539 8.21841 1.24119 -0.407869 0.137755 0.813009 4.84502 6.96624 6.64256 -4.054605 -6.481947 -1.338586 8.23164 2.74202 9.84947 -1.466631 3.531568 -0.708918 2.95365 5.77975 9.94742 -1.255382 4.296914 -3.142176 0.58126 0.41328 7.54461 -0.945113 3.098630 -1.270677 3.19062 3.41917 6.87794 -1.281865 4.326518 -0.600545 7.12363 4.41766 4.94506 4.459166 -0.979233 -0.722507 2.07493 5.48199 4.56367 3.164626 -3.781329 -0.826912 4.85711 0.69949 0.75308 -0.306401 1.134522 -2.620407 7.03929 10.48467 0.01397 -1.192632 1.061583 -0.885334 8.94665 1.22069 1.99234 -3.471690 -2.665032 -1.744438 1.06859 8.56969 10.37457 0.416420 -2.294598 1.168649 3.20023 10.08510 2.75414 2.669226 -2.631935 5.446503 4.80149 4.02782 4.08144 -7.133520 -6.280219 2.666307 3.80234 1.67163 8.35166 -1.224853 -3.271195 4.128571 7.62102 9.31834 2.66230 1.000317 0.161392 -0.513168 1.65402 3.54588 9.84760 -4.814171 -1.307607 -1.712011 6.22864 1.62666 7.16849 2.284662 -0.311857 0.904766 7.26475 9.26800 7.63954 1.170386 0.352627 0.387911 6.78525 6.27484 8.80632 -0.250596 -1.517921 -0.820405 5.96671 4.08017 2.03746 0.939870 -2.231081 -6.225132 8.95646 5.54675 0.98988 -0.846682 -0.642682 0.969967 5.67996 0.69493 3.62740 -2.323026 2.116657 1.259890 2.19785 0.22652 10.07938 3.186915 2.172039 0.056146 10.11009 0.04982 10.00415 -1.856235 0.886749 1.271605 1.79260 9.18453 7.82055 3.461111 -4.299616 -4.542749 1.14785 1.64357 1.81198 2.057955 0.676252 -0.411454 3.45161 2.71507 0.90291 1.595003 -6.842310 5.049432 0.00449 1.78272 4.24407 1.363211 -0.621271 5.249331 5.29531 6.54760 3.26584 -1.062250 4.562828 -1.196612 4.84375 8.90556 7.64321 -3.948203 3.811952 3.794000 5.94345 8.72861 5.03718 0.578245 0.340308 -3.574952 1.61142 7.99683 4.24436 2.157540 3.435803 -2.407505 4.77407 4.14122 10.03087 8.227724 0.874007 -3.033517 3.05666 5.25213 1.83071 -0.813970 1.952444 1.408032 8.65536 8.69073 5.48009 0.449542 0.968185 0.053668 8.42915 4.11474 7.26236 6.703495 -2.743138 1.377831 9.73000 7.18287 8.47536 3.942181 -1.182631 3.435197 7.91126 0.66941 5.39419 -0.040160 -0.178365 -0.034064 8.70881 7.96624 0.15461 -0.048090 0.050792 0.420312 3.00848 9.73103 5.74407 0.513008 1.060184 -0.106666 8.03260 7.85338 3.88046 -1.288731 4.221696 -0.005616 6.00459 10.24255 1.92336 0.367565 -1.884632 0.277838 2.68790 0.40006 1.38210 -1.517002 1.743606 -4.729913 3.19625 7.28980 2.24171 1.014806 -0.398280 0.520621 6.88877 4.54655 10.50066 0.725162 0.000825 -0.432005 5.46822 0.33931 9.17779 -0.155288 -0.102012 0.086679 3.87383 2.14835 3.05624 2.873268 0.169812 0.526758 0.04413 2.78559 7.60977 -0.775789 -1.209299 0.714569 1.48402 6.66173 8.19142 1.233708 1.287522 4.619629 6.15784 4.98670 3.47892 -12.329306 -6.972735 0.925330 0.98297 9.90150 9.09611 -4.817597 0.880883 0.742655 10.15259 2.18989 2.68102 0.883869 -30.515963 -1.408907 6.11437 8.08702 6.77402 -5.238901 11.857637 3.743944 3.15034 4.07970 0.01159 -3.777755 2.133369 0.077623 9.09947 7.38497 6.80988 -7.797640 22.028525 12.401804 6.97755 4.98818 6.76012 18.402575 5.863586 -3.060436 9.29345 5.36190 2.93250 -6.729431 -4.244743 -4.048574 0.73729 6.57585 4.73657 20.169838 -1.435995 -1.968572 4.69717 2.47727 7.00820 -7.176904 -13.807023 -2.978139 5.63928 4.04040 7.19429 -16.150358 -4.666058 10.640941 10.32339 6.71715 3.28596 5.678420 25.037966 -15.761202 10.49712 6.54349 6.28272 12.510219 -16.070679 13.610662 10.05715 3.85987 2.64790 13.273138 5.533287 -6.920409 7.42882 6.76738 6.45698 -5.607373 -0.378368 -7.165469 7.67980 5.97218 3.23962 -11.937048 15.032965 -0.940678 ----------------------------------------------------------------------------------- total drift: 0.000904 0.020261 0.010950 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.36982075 eV energy without entropy= -89.21692477 energy(sigma->0) = -89.29337276 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.3476: real time 0.3493 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 446.1097: real time 448.7135 4ORBIT: cpu time 0.0000: real time 0.0000 total amount of memory used by VASP MPI-rank0 159188. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 13684. kBytes fftplans : 33192. kBytes grid : 24316. kBytes one-center: 46. kBytes wavefun : 57950. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 455.819 User time (sec): 436.774 System time (sec): 19.045 Elapsed time (sec): 459.147 Maximum memory used (kb): 660836. Average memory used (kb): N/A Minor page faults: 68324 Major page faults: 85 Voluntary context switches: 1343