diff --git a/src/aiida_quantumespresso/parsers/parse_xml/schemas/qes_230310.xsd b/src/aiida_quantumespresso/parsers/parse_xml/schemas/qes_230310.xsd
new file mode 100644
index 000000000..57de5b60d
--- /dev/null
+++ b/src/aiida_quantumespresso/parsers/parse_xml/schemas/qes_230310.xsd
@@ -0,0 +1,1367 @@
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diff --git a/tests/parsers/fixtures/pw/default_xml_230310/aiida.out b/tests/parsers/fixtures/pw/default_xml_230310/aiida.out
new file mode 100644
index 000000000..4705a037f
--- /dev/null
+++ b/tests/parsers/fixtures/pw/default_xml_230310/aiida.out
@@ -0,0 +1,1653 @@
+
+ Program PWSCF v.7.2 starts on 30Mar2023 at 20:18:33
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI), running on 8 processors
+
+ MPI processes distributed on 1 nodes
+ 2041 MiB available memory on the printing compute node when the environment starts
+
+ Reading input from aiida.in
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 4
+ file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
+ Message from routine setup:
+ using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
+
+ K-points division: npool = 2
+ R & G space division: proc/nbgrp/npool/nimage = 4
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 228 114 40 3405 1206 259
+ Max 229 115 41 3406 1207 260
+ Sum 913 459 163 13621 4825 1039
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 9.3705 a.u.
+ unit-cell volume = 217.1091 (a.u.)^3
+ number of atoms/cell = 4
+ number of atomic types = 3
+ number of electrons = 32.00
+ number of Kohn-Sham states= 16
+ kinetic-energy cutoff = 30.0000 Ry
+ charge density cutoff = 240.0000 Ry
+ scf convergence threshold = 1.6E-09
+ mixing beta = 0.4000
+ number of iterations used = 8 plain mixing
+ Exchange-correlation= SLA PW PBX PBC
+ ( 1 4 3 4 0 0 0)
+ Hubbard projectors: ortho-atomic
+ Hubbard parameters of DFT+U (Dudarev formulation) in eV:
+ U(Co-3d) = 5.0000
+
+ Internal variables: lda_plus_u = T, lda_plus_u_kind = 0
+
+ celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 0.283954 -0.163941 0.944719 )
+ a(2) = ( 0.000000 0.327882 0.944719 )
+ a(3) = ( -0.283954 -0.163941 0.944719 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.760847 -1.016626 0.352839 )
+ b(2) = ( 0.000000 2.033251 0.352839 )
+ b(3) = ( -1.760847 -1.016626 0.352839 )
+
+
+ PseudoPot. # 1 for Co read from file:
+ ./pseudo/Co_pbe_v1.2.uspp.F.UPF
+ MD5 check sum: 5f91765df6ddd3222702df6e7b74a16d
+ Pseudo is Ultrasoft + core correction, Zval = 17.0
+ Generated by new atomic code, or converted to UPF format
+ Using radial grid of 863 points, 6 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+ Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200
+ 1.200 1.200
+
+ PseudoPot. # 2 for Li read from file:
+ ./pseudo/li_pbe_v1.4.uspp.F.UPF
+ MD5 check sum: e912e257baa3777c20ea3d68f190483c
+ Pseudo is Ultrasoft, Zval = 3.0
+ Generated by new atomic code, or converted to UPF format
+ Using radial grid of 751 points, 5 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 0
+ l(4) = 1
+ l(5) = 1
+ Q(r) pseudized with 10 coefficients, rinner = 1.150 1.150 1.150
+
+
+ PseudoPot. # 3 for O read from file:
+ ./pseudo/O.pbe-n-kjpaw_psl.0.1.UPF
+ MD5 check sum: 0234752ac141de4415c5fc33072bef88
+ Pseudo is Projector augmented-wave + core cor, Zval = 6.0
+ Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
+ Shape of augmentation charge: BESSEL
+ Using radial grid of 1095 points, 4 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ Q(r) pseudized with 0 coefficients
+
+
+ atomic species valence mass pseudopotential
+ Co 17.00 58.93319 Co( 1.00)
+ Li 3.00 6.94100 Li( 1.00)
+ O 6.00 15.99940 O ( 1.00)
+
+ 12 Sym. Ops., with inversion, found
+
+
+ s frac. trans.
+
+ isym = 1 identity
+
+ cryst. s( 1) = ( 1 0 0 )
+ ( 0 1 0 )
+ ( 0 0 1 )
+
+ cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ isym = 2 180 deg rotation - cart. axis [1,0,0]
+
+ cryst. s( 2) = ( 0 0 -1 )
+ ( 0 -1 0 )
+ ( -1 0 0 )
+
+ cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 -1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 -1.0000000 )
+
+
+ isym = 3 120 deg rotation - cryst. axis [0,0,1]
+
+ cryst. s( 3) = ( 0 1 0 )
+ ( 0 0 1 )
+ ( 1 0 0 )
+
+ cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 )
+ ( 0.8660254 -0.5000000 -0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ isym = 4 120 deg rotation - cryst. axis [0,0,-1]
+
+ cryst. s( 4) = ( 0 0 1 )
+ ( 1 0 0 )
+ ( 0 1 0 )
+
+ cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
+ ( -0.8660254 -0.5000000 -0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ isym = 5 180 deg rotation - cryst. axis [0,1,0]
+
+ cryst. s( 5) = ( 0 -1 0 )
+ ( -1 0 0 )
+ ( 0 0 -1 )
+
+ cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 )
+ ( -0.8660254 0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 -1.0000000 )
+
+
+ isym = 6 180 deg rotation - cryst. axis [1,1,0]
+
+ cryst. s( 6) = ( -1 0 0 )
+ ( 0 0 -1 )
+ ( 0 -1 0 )
+
+ cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 )
+ ( 0.8660254 0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 -1.0000000 )
+
+
+ isym = 7 inversion
+
+ cryst. s( 7) = ( -1 0 0 )
+ ( 0 -1 0 )
+ ( 0 0 -1 )
+
+ cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 -1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 -1.0000000 )
+
+
+ isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
+
+ cryst. s( 8) = ( 0 0 1 )
+ ( 0 1 0 )
+ ( 1 0 0 )
+
+ cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
+
+ cryst. s( 9) = ( 0 -1 0 )
+ ( 0 0 -1 )
+ ( -1 0 0 )
+
+ cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 )
+ ( -0.8660254 0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 -1.0000000 )
+
+
+ isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
+
+ cryst. s(10) = ( 0 0 -1 )
+ ( -1 0 0 )
+ ( 0 -1 0 )
+
+ cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
+ ( 0.8660254 0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 -1.0000000 )
+
+
+ isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
+
+ cryst. s(11) = ( 0 1 0 )
+ ( 1 0 0 )
+ ( 0 0 1 )
+
+ cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
+ ( 0.8660254 -0.5000000 -0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
+
+ cryst. s(12) = ( 1 0 0 )
+ ( 0 0 1 )
+ ( 0 1 0 )
+
+ cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 )
+ ( -0.8660254 -0.5000000 -0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
+ 2 O tau( 2) = ( 0.0000000 0.0000000 0.7382650 )
+ 3 O tau( 3) = ( 0.0000000 0.0000000 2.0958909 )
+ 4 Li tau( 4) = ( 0.0000000 0.0000000 1.4170780 )
+
+ Crystallographic axes
+
+ site n. atom positions (cryst. coord.)
+ 1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
+ 2 O tau( 2) = ( 0.2604885 0.2604885 0.2604885 )
+ 3 O tau( 3) = ( 0.7395115 0.7395115 0.7395115 )
+ 4 Li tau( 4) = ( 0.5000000 0.5000000 0.5000000 )
+
+ number of k points= 13
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
+ k( 2) = ( -0.4402118 -0.2541564 0.0882097), wk = 0.1875000
+ k( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.0937500
+ k( 4) = ( -0.4402118 0.2541564 0.1764194), wk = 0.1875000
+ k( 5) = ( 0.8804236 1.0166256 -0.0882097), wk = 0.3750000
+ k( 6) = ( 0.4402118 0.7624692 0.0000000), wk = 0.1875000
+ k( 7) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.0937500
+ k( 8) = ( 0.0000000 0.0000000 0.2646291), wk = 0.0625000
+ k( 9) = ( 1.3206354 0.7624692 0.0000000), wk = 0.1875000
+ k( 10) = ( 0.8804236 0.5083128 0.0882097), wk = 0.1875000
+ k( 11) = ( 1.3206354 -0.7624692 -0.2646291), wk = 0.1875000
+ k( 12) = ( 0.8804236 -1.0166256 -0.1764194), wk = 0.1875000
+ k( 13) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0312500
+
+ cryst. coord.
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
+ k( 2) = ( -0.0000000 0.0000000 0.2500000), wk = 0.1875000
+ k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500
+ k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000
+ k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000
+ k( 6) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.1875000
+ k( 7) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500
+ k( 8) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000
+ k( 9) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000
+ k( 10) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1875000
+ k( 11) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000
+ k( 12) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.1875000
+ k( 13) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500
+
+ Dense grid: 13621 G-vectors FFT dimensions: ( 48, 48, 48)
+
+ Smooth grid: 4825 G-vectors FFT dimensions: ( 36, 36, 36)
+
+ Dynamical RAM for wfc: 0.04 MB
+
+ Dynamical RAM for wfc (w. buffer): 0.29 MB
+
+ Dynamical RAM for U proj.: 0.01 MB
+
+ Dynamical RAM for U proj. (w. buff.): 0.09 MB
+
+ Dynamical RAM for str. fact: 0.16 MB
+
+ Dynamical RAM for local pot: 0.00 MB
+
+ Dynamical RAM for nlocal pot: 0.10 MB
+
+ Dynamical RAM for qrad: 3.73 MB
+
+ Dynamical RAM for rho,v,vnew: 0.79 MB
+
+ Dynamical RAM for rhoin: 0.26 MB
+
+ Dynamical RAM for rho*nmix: 0.83 MB
+
+ Dynamical RAM for G-vectors: 0.20 MB
+
+ Dynamical RAM for h,s,v(r/c): 0.05 MB
+
+ Dynamical RAM for : 0.01 MB
+
+ Dynamical RAM for psi: 0.07 MB
+
+ Dynamical RAM for hpsi: 0.07 MB
+
+ Dynamical RAM for spsi: 0.07 MB
+
+ Dynamical RAM for wfcinit/wfcrot: 0.13 MB
+
+ Dynamical RAM for addusdens: 4.91 MB
+
+ Dynamical RAM for addusforce: 4.97 MB
+
+ Dynamical RAM for addusstress: 5.23 MB
+
+ Estimated static dynamical RAM per process > 6.89 MB
+
+ Estimated max dynamical RAM per process > 12.95 MB
+
+ Estimated total dynamical RAM > 100.30 MB
+
+ Check: negative core charge= -0.000026
+
+ Initial potential from superposition of free atoms
+
+ starting charge 30.5492, renormalised to 32.0000
+
+ HUBBARD ENERGY = 0.3859 (Ry)
+
+ STARTING HUBBARD OCCUPATIONS:
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.00000
+ eigenvalues:
+ 0.700 0.700 0.700 0.700 0.700
+ eigenvectors (columns):
+ 1.000 0.000 0.000 0.000 0.000
+ 0.000 1.000 0.000 0.000 0.000
+ 0.000 0.000 1.000 0.000 0.000
+ 0.000 0.000 0.000 1.000 0.000
+ 0.000 0.000 0.000 0.000 1.000
+ occupation matrix ns (before diag.):
+ 0.700 0.000 0.000 0.000 0.000
+ 0.000 0.700 0.000 0.000 0.000
+ 0.000 0.000 0.700 0.000 0.000
+ 0.000 0.000 0.000 0.700 0.000
+ 0.000 0.000 0.000 0.000 0.700
+
+ Number of occupied Hubbard levels = 7.0000
+
+ Atomic wfc used for Hubbard projectors are orthogonalized
+
+ Starting wfcs are 26 randomized atomic wfcs
+ Checking if some PAW data can be deallocated...
+ PAW data deallocated on 4 nodes for type: 3
+
+ total cpu time spent up to now is 33.0 secs
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 117 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 1867 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.00E-02, avg # of iterations = 2.5
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 3.96157
+ eigenvalues:
+ 0.138 0.138 0.517 0.517 0.671
+ eigenvectors (columns):
+ -0.000 -0.000 0.000 -0.000 -1.000
+ 0.518 -0.560 -0.245 -0.599 -0.000
+ 0.560 0.518 0.599 -0.245 0.000
+ 0.475 0.439 -0.706 0.288 -0.000
+ 0.439 -0.475 0.288 0.706 0.000
+ occupation matrix ns (before diag.):
+ 0.671 0.000 -0.000 0.000 -0.000
+ 0.000 0.297 0.000 -0.000 -0.187
+ -0.000 0.000 0.297 -0.187 -0.000
+ 0.000 -0.000 -0.187 0.358 -0.000
+ -0.000 -0.187 -0.000 -0.000 0.358
+
+ Number of occupied Hubbard levels = 3.9616
+
+ HUBBARD ENERGY = 0.3519 (Ry)
+
+ total cpu time spent up to now is 39.6 secs
+
+ total energy = -388.09523658 Ry
+ estimated scf accuracy < 16.08557034 Ry
+
+ iteration # 2 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 124 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 1841 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.00E-02, avg # of iterations = 6.2
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 9.68692
+ eigenvalues:
+ 0.957 0.957 0.975 0.975 0.979
+ eigenvectors (columns):
+ 0.000 0.000 -0.000 -0.000 -1.000
+ 0.045 -0.239 0.964 0.107 -0.000
+ 0.239 0.045 -0.107 0.964 -0.000
+ -0.953 -0.180 -0.027 0.242 -0.000
+ -0.180 0.953 0.242 0.027 -0.000
+ occupation matrix ns (before diag.):
+ 0.979 0.000 0.000 0.000 0.000
+ 0.000 0.974 0.000 -0.000 0.004
+ 0.000 0.000 0.974 0.004 -0.000
+ 0.000 -0.000 0.004 0.958 -0.000
+ 0.000 0.004 -0.000 -0.000 0.958
+
+ Number of occupied Hubbard levels = 9.6869
+
+ HUBBARD ENERGY = 0.4000 (Ry)
+
+ total cpu time spent up to now is 48.0 secs
+
+ total energy = -394.25172462 Ry
+ estimated scf accuracy < 25.77833965 Ry
+
+ iteration # 3 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 125 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 1764 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.00E-02, avg # of iterations = 5.4
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 8.56030
+ eigenvalues:
+ 0.675 0.675 0.968 0.968 0.993
+ eigenvectors (columns):
+ -0.000 -0.000 0.000 0.000 -1.000
+ 0.583 -0.523 -0.139 -0.606 -0.000
+ 0.523 0.583 0.606 -0.139 0.000
+ 0.415 0.463 -0.763 0.174 -0.000
+ 0.463 -0.415 0.174 0.763 0.000
+ occupation matrix ns (before diag.):
+ 0.993 0.000 0.000 0.000 0.000
+ 0.000 0.789 0.000 -0.000 -0.143
+ 0.000 0.000 0.789 -0.143 -0.000
+ 0.000 -0.000 -0.143 0.855 -0.000
+ 0.000 -0.143 -0.000 -0.000 0.855
+
+ Number of occupied Hubbard levels = 8.5603
+
+ HUBBARD ENERGY = 0.3907 (Ry)
+
+ total cpu time spent up to now is 56.8 secs
+
+ total energy = -395.52222490 Ry
+ estimated scf accuracy < 2.44401930 Ry
+
+ iteration # 4 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 126 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 1764 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 7.64E-03, avg # of iterations = 3.6
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.86826
+ eigenvalues:
+ 0.493 0.493 0.980 0.980 0.989
+ eigenvectors (columns):
+ 0.000 0.000 0.000 0.000 -1.000
+ -0.632 0.494 -0.092 -0.589 -0.000
+ -0.494 -0.632 0.589 -0.092 0.000
+ -0.367 -0.470 -0.793 0.124 -0.000
+ -0.470 0.367 0.124 0.793 0.000
+ occupation matrix ns (before diag.):
+ 0.989 0.000 0.000 0.000 0.000
+ 0.000 0.666 0.000 -0.000 -0.233
+ 0.000 0.000 0.666 -0.233 -0.000
+ 0.000 -0.000 -0.233 0.806 -0.000
+ 0.000 -0.233 -0.000 -0.000 0.806
+
+ Number of occupied Hubbard levels = 7.8683
+
+ HUBBARD ENERGY = 0.3246 (Ry)
+
+ total cpu time spent up to now is 65.5 secs
+
+ total energy = -395.91436601 Ry
+ estimated scf accuracy < 0.31553443 Ry
+
+ iteration # 5 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 126 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 1901 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 9.86E-04, avg # of iterations = 3.8
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.54718
+ eigenvalues:
+ 0.401 0.401 0.991 0.991 0.991
+ eigenvectors (columns):
+ -0.000 -0.000 0.000 0.000 -1.000
+ 0.637 -0.482 -0.099 -0.593 -0.000
+ 0.482 0.637 0.593 -0.099 0.000
+ 0.363 0.480 -0.788 0.131 -0.000
+ 0.480 -0.363 0.131 0.788 0.000
+ occupation matrix ns (before diag.):
+ 0.991 0.000 0.000 0.000 0.000
+ 0.000 0.614 0.000 -0.000 -0.283
+ 0.000 0.000 0.614 -0.283 -0.000
+ 0.000 -0.000 -0.283 0.777 -0.000
+ 0.000 -0.283 -0.000 -0.000 0.777
+
+ Number of occupied Hubbard levels = 7.5472
+
+ HUBBARD ENERGY = 0.2443 (Ry)
+
+ total cpu time spent up to now is 72.2 secs
+
+ total energy = -396.10500844 Ry
+ estimated scf accuracy < 0.12397315 Ry
+
+ iteration # 6 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 127 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 1880 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 3.87E-04, avg # of iterations = 2.1
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.61101
+ eigenvalues:
+ 0.415 0.415 0.992 0.992 0.992
+ eigenvectors (columns):
+ -0.000 -0.000 0.000 0.000 -1.000
+ 0.638 -0.481 -0.098 -0.593 -0.000
+ 0.481 0.638 0.593 -0.098 0.000
+ 0.362 0.480 -0.788 0.131 -0.000
+ 0.480 -0.362 0.131 0.788 0.000
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.623 0.000 -0.000 -0.277
+ 0.000 0.000 0.623 -0.277 -0.000
+ 0.000 -0.000 -0.277 0.783 -0.000
+ 0.000 -0.277 -0.000 -0.000 0.783
+
+ Number of occupied Hubbard levels = 7.6110
+
+ HUBBARD ENERGY = 0.1665 (Ry)
+
+ total cpu time spent up to now is 78.5 secs
+
+ total energy = -396.06551317 Ry
+ estimated scf accuracy < 0.16165003 Ry
+
+ iteration # 7 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 128 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 1852 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 3.87E-04, avg # of iterations = 4.8
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.21284
+ eigenvalues:
+ 0.315 0.315 0.992 0.992 0.992
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.646 -0.475 0.000 0.093 -0.590
+ -0.475 0.646 -0.000 -0.590 -0.093
+ -0.354 0.481 0.000 0.792 0.125
+ -0.481 -0.354 -0.000 -0.125 0.792
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.557 0.000 -0.000 -0.324
+ 0.000 0.000 0.557 -0.324 -0.000
+ 0.000 -0.000 -0.324 0.750 -0.000
+ 0.000 -0.324 -0.000 -0.000 0.750
+
+ Number of occupied Hubbard levels = 7.2128
+
+ HUBBARD ENERGY = 0.1776 (Ry)
+
+ total cpu time spent up to now is 84.6 secs
+
+ total energy = -396.09835237 Ry
+ estimated scf accuracy < 0.02090971 Ry
+
+ iteration # 8 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 128 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 1816 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 6.53E-05, avg # of iterations = 1.2
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.21965
+ eigenvalues:
+ 0.317 0.317 0.992 0.992 0.992
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.646 -0.475 0.000 0.093 -0.590
+ -0.475 0.646 -0.000 -0.590 -0.093
+ -0.354 0.481 0.000 0.792 0.124
+ -0.481 -0.354 -0.000 -0.124 0.792
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.558 0.000 -0.000 -0.324
+ 0.000 0.000 0.558 -0.324 -0.000
+ 0.000 -0.000 -0.324 0.751 -0.000
+ 0.000 -0.324 -0.000 -0.000 0.751
+
+ Number of occupied Hubbard levels = 7.2196
+
+ HUBBARD ENERGY = 0.1718 (Ry)
+
+ total cpu time spent up to now is 87.8 secs
+
+ total energy = -396.09399678 Ry
+ estimated scf accuracy < 0.01438569 Ry
+
+ iteration # 9 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 129 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 2843 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.50E-05, avg # of iterations = 4.6
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.35640
+ eigenvalues:
+ 0.350 0.350 0.993 0.993 0.993
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.649 -0.473 0.000 0.091 -0.589
+ -0.473 0.649 -0.000 -0.589 -0.091
+ -0.351 0.482 0.000 0.793 0.123
+ -0.482 -0.351 -0.000 -0.123 0.793
+ occupation matrix ns (before diag.):
+ 0.993 0.000 0.000 0.000 0.000
+ 0.000 0.579 0.000 -0.000 -0.308
+ 0.000 0.000 0.579 -0.308 -0.000
+ 0.000 -0.000 -0.308 0.764 -0.000
+ 0.000 -0.308 -0.000 -0.000 0.764
+
+ Number of occupied Hubbard levels = 7.3564
+
+ HUBBARD ENERGY = 0.1736 (Ry)
+
+ total cpu time spent up to now is 90.4 secs
+
+ total energy = -396.09710840 Ry
+ estimated scf accuracy < 0.00401235 Ry
+
+ iteration # 10 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 129 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 2860 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.25E-05, avg # of iterations = 3.0
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.33189
+ eigenvalues:
+ 0.344 0.344 0.992 0.993 0.993
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.649 -0.473 0.000 0.091 -0.589
+ -0.473 0.649 -0.000 -0.589 -0.091
+ -0.351 0.482 0.000 0.793 0.122
+ -0.482 -0.351 -0.000 -0.122 0.793
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.575 0.000 -0.000 -0.311
+ 0.000 0.000 0.575 -0.311 -0.000
+ 0.000 -0.000 -0.311 0.762 -0.000
+ 0.000 -0.311 -0.000 -0.000 0.762
+
+ Number of occupied Hubbard levels = 7.3319
+
+ HUBBARD ENERGY = 0.1726 (Ry)
+
+ total cpu time spent up to now is 92.9 secs
+
+ total energy = -396.09753294 Ry
+ estimated scf accuracy < 0.00035317 Ry
+
+ iteration # 11 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 129 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 3756 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.10E-06, avg # of iterations = 4.4
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.32017
+ eigenvalues:
+ 0.341 0.341 0.992 0.993 0.993
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.650 -0.472 0.000 0.090 -0.589
+ -0.472 0.650 -0.000 -0.589 -0.090
+ -0.350 0.482 0.000 0.794 0.122
+ -0.482 -0.350 -0.000 -0.122 0.794
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.572 0.000 -0.000 -0.312
+ 0.000 0.000 0.572 -0.312 -0.000
+ 0.000 -0.000 -0.312 0.761 -0.000
+ 0.000 -0.312 -0.000 -0.000 0.761
+
+ Number of occupied Hubbard levels = 7.3202
+
+ HUBBARD ENERGY = 0.1724 (Ry)
+
+ total cpu time spent up to now is 93.5 secs
+
+ total energy = -396.09759768 Ry
+ estimated scf accuracy < 0.00013559 Ry
+
+ iteration # 12 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 130 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 3750 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.24E-07, avg # of iterations = 1.6
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.31935
+ eigenvalues:
+ 0.341 0.341 0.992 0.993 0.993
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.650 -0.472 0.000 0.090 -0.589
+ -0.472 0.650 -0.000 -0.589 -0.090
+ -0.350 0.482 0.000 0.794 0.121
+ -0.482 -0.350 -0.000 -0.121 0.794
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.572 0.000 -0.000 -0.312
+ 0.000 0.000 0.572 -0.312 -0.000
+ 0.000 -0.000 -0.312 0.761 -0.000
+ 0.000 -0.312 -0.000 -0.000 0.761
+
+ Number of occupied Hubbard levels = 7.3194
+
+ HUBBARD ENERGY = 0.1729 (Ry)
+
+ total cpu time spent up to now is 94.4 secs
+
+ total energy = -396.09754922 Ry
+ estimated scf accuracy < 0.00011974 Ry
+
+ iteration # 13 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 130 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 3745 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 3.74E-07, avg # of iterations = 5.1
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.30491
+ eigenvalues:
+ 0.337 0.337 0.992 0.993 0.993
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.651 -0.471 0.000 0.090 -0.589
+ -0.471 0.651 -0.000 -0.589 -0.090
+ -0.349 0.482 0.000 0.794 0.121
+ -0.482 -0.349 -0.000 -0.121 0.794
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.570 0.000 -0.000 -0.314
+ 0.000 0.000 0.570 -0.314 -0.000
+ 0.000 -0.000 -0.314 0.760 -0.000
+ 0.000 -0.314 -0.000 -0.000 0.760
+
+ Number of occupied Hubbard levels = 7.3049
+
+ HUBBARD ENERGY = 0.1729 (Ry)
+
+ total cpu time spent up to now is 95.7 secs
+
+ total energy = -396.09758945 Ry
+ estimated scf accuracy < 0.00008082 Ry
+
+ iteration # 14 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 130 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 3714 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.53E-07, avg # of iterations = 1.0
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.30541
+ eigenvalues:
+ 0.337 0.337 0.992 0.993 0.993
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.651 -0.471 0.000 0.090 -0.589
+ -0.471 0.651 -0.000 -0.589 -0.090
+ -0.349 0.482 0.000 0.794 0.121
+ -0.482 -0.349 -0.000 -0.121 0.794
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.570 0.000 -0.000 -0.314
+ 0.000 0.000 0.570 -0.314 -0.000
+ 0.000 -0.000 -0.314 0.760 -0.000
+ 0.000 -0.314 -0.000 -0.000 0.760
+
+ Number of occupied Hubbard levels = 7.3054
+
+ HUBBARD ENERGY = 0.1727 (Ry)
+
+ total cpu time spent up to now is 96.8 secs
+
+ total energy = -396.09758354 Ry
+ estimated scf accuracy < 0.00005345 Ry
+
+ iteration # 15 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 131 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 3743 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.67E-07, avg # of iterations = 1.8
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.30724
+ eigenvalues:
+ 0.338 0.338 0.992 0.993 0.993
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.651 -0.471 0.000 0.090 -0.589
+ -0.471 0.651 -0.000 -0.589 -0.090
+ -0.349 0.482 0.000 0.794 0.121
+ -0.482 -0.349 -0.000 -0.121 0.794
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.570 0.000 -0.000 -0.313
+ 0.000 0.000 0.570 -0.313 -0.000
+ 0.000 -0.000 -0.313 0.761 -0.000
+ 0.000 -0.313 -0.000 -0.000 0.761
+
+ Number of occupied Hubbard levels = 7.3072
+
+ HUBBARD ENERGY = 0.1724 (Ry)
+
+ total cpu time spent up to now is 98.4 secs
+
+ total energy = -396.09757624 Ry
+ estimated scf accuracy < 0.00001834 Ry
+
+ iteration # 16 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 131 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 4654 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 5.73E-08, avg # of iterations = 6.5
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.31731
+ eigenvalues:
+ 0.340 0.340 0.992 0.993 0.993
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.651 -0.471 0.000 0.089 -0.589
+ -0.471 0.651 -0.000 -0.589 -0.089
+ -0.349 0.482 0.000 0.794 0.121
+ -0.482 -0.349 -0.000 -0.121 0.794
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.572 0.000 -0.000 -0.312
+ 0.000 0.000 0.572 -0.312 -0.000
+ 0.000 -0.000 -0.312 0.762 -0.000
+ 0.000 -0.312 -0.000 -0.000 0.762
+
+ Number of occupied Hubbard levels = 7.3173
+
+ HUBBARD ENERGY = 0.1724 (Ry)
+
+ total cpu time spent up to now is 98.7 secs
+
+ total energy = -396.09759599 Ry
+ estimated scf accuracy < 0.00007282 Ry
+
+ iteration # 17 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 131 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 4652 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 5.73E-08, avg # of iterations = 1.0
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.31739
+ eigenvalues:
+ 0.340 0.340 0.992 0.993 0.993
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.651 -0.471 0.000 0.089 -0.589
+ -0.471 0.651 -0.000 -0.589 -0.089
+ -0.349 0.482 0.000 0.794 0.121
+ -0.482 -0.349 -0.000 -0.121 0.794
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.572 0.000 -0.000 -0.312
+ 0.000 0.000 0.572 -0.312 -0.000
+ 0.000 -0.000 -0.312 0.762 -0.000
+ 0.000 -0.312 -0.000 -0.000 0.762
+
+ Number of occupied Hubbard levels = 7.3174
+
+ HUBBARD ENERGY = 0.1726 (Ry)
+
+ total cpu time spent up to now is 98.9 secs
+
+ total energy = -396.09757828 Ry
+ estimated scf accuracy < 0.00007536 Ry
+
+ iteration # 18 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 131 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 4651 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 5.73E-08, avg # of iterations = 4.8
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.31176
+ eigenvalues:
+ 0.339 0.339 0.992 0.993 0.993
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.651 -0.471 0.000 0.089 -0.589
+ -0.471 0.651 -0.000 -0.589 -0.089
+ -0.349 0.482 0.000 0.794 0.121
+ -0.482 -0.349 -0.000 -0.121 0.794
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.571 0.000 -0.000 -0.313
+ 0.000 0.000 0.571 -0.313 -0.000
+ 0.000 -0.000 -0.313 0.761 -0.000
+ 0.000 -0.313 -0.000 -0.000 0.761
+
+ Number of occupied Hubbard levels = 7.3118
+
+ HUBBARD ENERGY = 0.1726 (Ry)
+
+ total cpu time spent up to now is 99.0 secs
+
+ total energy = -396.09758593 Ry
+ estimated scf accuracy < 0.00000043 Ry
+
+ iteration # 19 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 132 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 4648 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.35E-09, avg # of iterations = 4.9
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.31095
+ eigenvalues:
+ 0.339 0.339 0.992 0.993 0.993
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.651 -0.471 0.000 0.089 -0.589
+ -0.471 0.651 -0.000 -0.589 -0.089
+ -0.349 0.482 0.000 0.794 0.121
+ -0.482 -0.349 -0.000 -0.121 0.794
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.570 0.000 -0.000 -0.313
+ 0.000 0.000 0.570 -0.313 -0.000
+ 0.000 -0.000 -0.313 0.761 -0.000
+ 0.000 -0.313 -0.000 -0.000 0.761
+
+ Number of occupied Hubbard levels = 7.3109
+
+ HUBBARD ENERGY = 0.1726 (Ry)
+
+ total cpu time spent up to now is 99.2 secs
+
+ total energy = -396.09758615 Ry
+ estimated scf accuracy < 0.00000009 Ry
+
+ iteration # 20 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 132 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 4647 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.82E-10, avg # of iterations = 4.5
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.31130
+ eigenvalues:
+ 0.339 0.339 0.992 0.993 0.993
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.651 -0.471 0.000 0.089 -0.589
+ -0.471 0.651 -0.000 -0.589 -0.089
+ -0.349 0.482 0.000 0.794 0.121
+ -0.482 -0.349 -0.000 -0.121 0.794
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.571 0.000 -0.000 -0.313
+ 0.000 0.000 0.571 -0.313 -0.000
+ 0.000 -0.000 -0.313 0.761 -0.000
+ 0.000 -0.313 -0.000 -0.000 0.761
+
+ Number of occupied Hubbard levels = 7.3113
+
+ HUBBARD ENERGY = 0.1726 (Ry)
+
+ total cpu time spent up to now is 99.3 secs
+
+ total energy = -396.09758619 Ry
+ estimated scf accuracy < 0.00000007 Ry
+
+ iteration # 21 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 132 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 4647 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.15E-10, avg # of iterations = 1.1
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.31132
+ eigenvalues:
+ 0.339 0.339 0.992 0.993 0.993
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.651 -0.471 0.000 0.089 -0.589
+ -0.471 0.651 -0.000 -0.589 -0.089
+ -0.349 0.482 0.000 0.794 0.121
+ -0.482 -0.349 -0.000 -0.121 0.794
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.571 0.000 -0.000 -0.313
+ 0.000 0.000 0.571 -0.313 -0.000
+ 0.000 -0.000 -0.313 0.761 -0.000
+ 0.000 -0.313 -0.000 -0.000 0.761
+
+ Number of occupied Hubbard levels = 7.3113
+
+ HUBBARD ENERGY = 0.1726 (Ry)
+
+ total cpu time spent up to now is 99.4 secs
+
+ total energy = -396.09758616 Ry
+ estimated scf accuracy < 0.00000009 Ry
+
+ iteration # 22 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 133 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 4647 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.15E-10, avg # of iterations = 4.8
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.31099
+ eigenvalues:
+ 0.339 0.339 0.992 0.993 0.993
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.651 -0.471 0.000 0.089 -0.589
+ -0.471 0.651 -0.000 -0.589 -0.089
+ -0.349 0.482 0.000 0.794 0.121
+ -0.482 -0.349 -0.000 -0.121 0.794
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.570 0.000 -0.000 -0.313
+ 0.000 0.000 0.570 -0.313 -0.000
+ 0.000 -0.000 -0.313 0.761 -0.000
+ 0.000 -0.313 -0.000 -0.000 0.761
+
+ Number of occupied Hubbard levels = 7.3110
+
+ HUBBARD ENERGY = 0.1726 (Ry)
+
+ total cpu time spent up to now is 99.6 secs
+
+ total energy = -396.09758618 Ry
+ estimated scf accuracy < 0.00000004 Ry
+
+ iteration # 23 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 133 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 4645 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.26E-10, avg # of iterations = 1.0
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.31101
+ eigenvalues:
+ 0.339 0.339 0.992 0.993 0.993
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.651 -0.471 0.000 0.089 -0.589
+ -0.471 0.651 -0.000 -0.589 -0.089
+ -0.349 0.482 0.000 0.794 0.121
+ -0.482 -0.349 -0.000 -0.121 0.794
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.570 0.000 -0.000 -0.313
+ 0.000 0.000 0.570 -0.313 -0.000
+ 0.000 -0.000 -0.313 0.761 -0.000
+ 0.000 -0.313 -0.000 -0.000 0.761
+
+ Number of occupied Hubbard levels = 7.3110
+
+ HUBBARD ENERGY = 0.1726 (Ry)
+
+ total cpu time spent up to now is 99.7 secs
+
+ total energy = -396.09758618 Ry
+ estimated scf accuracy < 0.00000002 Ry
+
+ iteration # 24 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 133 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 4645 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 7.42E-11, avg # of iterations = 2.5
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.31106
+ eigenvalues:
+ 0.339 0.339 0.992 0.993 0.993
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.651 -0.471 0.000 0.089 -0.589
+ -0.471 0.651 -0.000 -0.589 -0.089
+ -0.349 0.482 0.000 0.794 0.121
+ -0.482 -0.349 -0.000 -0.121 0.794
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.571 0.000 -0.000 -0.313
+ 0.000 0.000 0.571 -0.313 -0.000
+ 0.000 -0.000 -0.313 0.761 -0.000
+ 0.000 -0.313 -0.000 -0.000 0.761
+
+ Number of occupied Hubbard levels = 7.3111
+
+ HUBBARD ENERGY = 0.1726 (Ry)
+
+ total cpu time spent up to now is 99.8 secs
+
+ total energy = -396.09758618 Ry
+ estimated scf accuracy < 5.2E-09 Ry
+
+ iteration # 25 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 133 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 4644 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.62E-11, avg # of iterations = 4.8
+
+ =================== HUBBARD OCCUPATIONS ===================
+ ------------------------ ATOM 1 ------------------------
+ Tr[ns( 1)] = 7.31112
+ eigenvalues:
+ 0.339 0.339 0.992 0.993 0.993
+ eigenvectors (columns):
+ 0.000 -0.000 -1.000 0.000 -0.000
+ -0.651 -0.471 0.000 0.089 -0.589
+ -0.471 0.651 -0.000 -0.589 -0.089
+ -0.349 0.482 0.000 0.794 0.121
+ -0.482 -0.349 -0.000 -0.121 0.794
+ occupation matrix ns (before diag.):
+ 0.992 0.000 0.000 0.000 0.000
+ 0.000 0.571 0.000 -0.000 -0.313
+ 0.000 0.000 0.571 -0.313 -0.000
+ 0.000 -0.000 -0.313 0.761 -0.000
+ 0.000 -0.313 -0.000 -0.000 0.761
+
+ Number of occupied Hubbard levels = 7.3111
+
+ HUBBARD ENERGY = 0.1726 (Ry)
+
+ total cpu time spent up to now is 100.0 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 615 PWs) bands (ev):
+
+ -84.8589 -48.1070 -48.1070 -48.0217 -33.9083 -9.4452 -7.6870 3.0751
+ 5.2421 5.2421 7.3661 7.3661 8.4234 8.7022 8.7607 8.7607
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.4402-0.2542 0.0882 ( 603 PWs) bands (ev):
+
+ -84.8547 -48.1411 -48.1140 -48.0146 -33.8895 -8.7739 -7.5894 3.8651
+ 4.3611 5.8048 5.9286 6.4281 7.7238 8.3289 8.8594 8.9153
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.8804 0.5083-0.1764 ( 600 PWs) bands (ev):
+
+ -84.8508 -48.1672 -48.1228 -48.0126 -33.8708 -7.7902 -7.6917 2.9393
+ 4.9981 5.1595 5.7682 7.2815 7.4493 7.7113 7.7145 8.3358
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.4402 0.2542 0.1764 ( 604 PWs) bands (ev):
+
+ -84.8547 -48.1401 -48.1160 -48.0143 -33.8896 -8.7566 -7.6114 4.0491
+ 4.1762 5.7272 5.8999 6.4830 7.8505 8.4303 8.7832 8.8053
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.8804 1.0166-0.0882 ( 598 PWs) bands (ev):
+
+ -84.8506 -48.1584 -48.1309 -48.0121 -33.8708 -7.9126 -7.5721 3.8201
+ 4.0902 5.2093 5.9786 6.3950 7.2519 7.8733 7.9637 8.7912
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.4402 0.7625 0.0000 ( 599 PWs) bands (ev):
+
+ -84.8506 -48.1565 -48.1336 -48.0109 -33.8708 -7.9536 -7.5297 3.9048
+ 4.2245 4.9620 6.1137 6.4392 7.0725 7.8105 7.9112 8.8004
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.8804-0.5083-0.3528 ( 604 PWs) bands (ev):
+
+ -84.8511 -48.1729 -48.1251 -48.0093 -33.8715 -7.8083 -7.6593 2.8086
+ 4.4428 5.7080 5.8964 7.1909 7.4069 7.7199 7.9290 8.1736
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000 0.0000 0.2646 ( 603 PWs) bands (ev):
+
+ -84.8584 -48.1032 -48.1032 -48.0221 -33.9076 -9.3841 -7.7884 3.4325
+ 5.2526 5.2526 7.3836 7.3836 7.7037 8.7634 8.7634 8.8425
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 1.3206 0.7625 0.0000 ( 606 PWs) bands (ev):
+
+ -84.8549 -48.1412 -48.1147 -48.0191 -33.8898 -8.6818 -7.7151 3.8983
+ 4.7323 5.5906 5.9675 6.4335 7.6162 8.0336 8.7449 9.0922
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.8804 0.5083 0.0882 ( 600 PWs) bands (ev):
+
+ -84.8507 -48.1695 -48.1216 -48.0109 -33.8710 -7.8000 -7.6746 2.8787
+ 4.6306 5.5320 5.8265 7.3173 7.3300 7.7359 7.8190 8.2634
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 1.3206-0.7625-0.2646 ( 610 PWs) bands (ev):
+
+ -84.8551 -48.1424 -48.1153 -48.0207 -33.8900 -8.6603 -7.7413 4.0312
+ 4.5418 5.5631 5.9288 6.4995 7.7424 8.0664 8.6987 9.0194
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.8804-1.0166-0.1764 ( 600 PWs) bands (ev):
+
+ -84.8508 -48.1584 -48.1305 -48.0157 -33.8711 -7.8575 -7.6285 3.7565
+ 3.9740 5.5360 5.9418 6.1101 7.4743 7.8538 8.0664 8.7653
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ k = 0.0000 0.0000-0.5293 ( 598 PWs) bands (ev):
+
+ -84.8584 -48.1031 -48.1031 -48.0203 -33.9072 -9.3167 -7.8960 3.8575
+ 5.2707 5.2707 7.1011 7.4137 7.4137 8.7156 8.7156 8.8534
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ highest occupied level (ev): 9.0922
+
+! total energy = -396.09758618 Ry
+ estimated scf accuracy < 1.4E-10 Ry
+
+ The total energy is the sum of the following terms:
+ one-electron contribution = -262.44639744 Ry
+ hartree contribution = 147.32957389 Ry
+ xc contribution = -51.05439760 Ry
+ ewald contribution = -211.06189420 Ry
+ Hubbard energy = 0.17262593 Ry
+ one-center paw contrib. = -19.03709676 Ry
+ -> PAW hartree energy AE = 0.00000000 Ry
+ -> PAW hartree energy PS = 0.00000000 Ry
+ -> PAW xc energy AE = 0.00000000 Ry
+ -> PAW xc energy PS = 0.00000000 Ry
+ -> total E_H with PAW = 147.32957389 Ry
+ -> total E_XC with PAW = -51.05439760 Ry
+
+ convergence has been achieved in 25 iterations
+
+ Forces acting on atoms (cartesian axes, Ry/au):
+
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 2 type 3 force = 0.00000000 0.00000000 -0.02705325
+ atom 3 type 3 force = 0.00000000 0.00000000 0.02705325
+ atom 4 type 2 force = 0.00000000 0.00000000 -0.00000000
+ The non-local contrib. to forces
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 2 type 3 force = 0.00000000 -0.00000000 0.76973248
+ atom 3 type 3 force = -0.00000000 0.00000000 -0.76973248
+ atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000
+ The ionic contribution to forces
+ atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000
+ atom 2 type 3 force = 0.00000000 -0.00000000 -19.35517948
+ atom 3 type 3 force = -0.00000000 -0.00000000 19.35517948
+ atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
+ The local contribution to forces
+ atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000
+ atom 2 type 3 force = -0.00000000 -0.00000000 18.56331910
+ atom 3 type 3 force = 0.00000000 -0.00000001 -18.56331910
+ atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000
+ The core correction contribution to forces
+ atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
+ atom 2 type 3 force = -0.00000000 -0.00000000 -0.00830110
+ atom 3 type 3 force = 0.00000000 -0.00000000 0.00830110
+ atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
+ The Hubbard contrib. to forces
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 2 type 3 force = 0.00000000 0.00000000 0.00336744
+ atom 3 type 3 force = 0.00000000 0.00000000 -0.00336744
+ atom 4 type 2 force = 0.00000000 0.00000000 0.00000000
+ The SCF correction term to forces
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 2 type 3 force = -0.00000000 0.00000000 0.00000830
+ atom 3 type 3 force = -0.00000000 0.00000000 -0.00000830
+ atom 4 type 2 force = 0.00000000 0.00000000 -0.00000000
+
+ Total force = 0.038259 Total SCF correction = 0.000012
+
+
+ Computing stress (Cartesian axis) and pressure
+
+ total stress (Ry/bohr**3) (kbar) P= -635.43
+ -0.00427469 -0.00000000 0.00000000 -628.83 -0.00 0.00
+ -0.00000000 -0.00427469 -0.00000000 -0.00 -628.83 -0.00
+ 0.00000000 -0.00000000 -0.00440923 0.00 -0.00 -648.62
+
+ kinetic stress (kbar) 36088.16 0.00 -0.00
+ 0.00 36088.16 0.00
+ 0.00 0.00 36506.16
+
+ local stress (kbar) -66642.05 -0.00 0.00
+ -0.00 -66642.05 0.00
+ 0.00 0.00 60810.52
+
+ nonloc. stress (kbar) 13192.99 0.00 0.00
+ 0.00 13192.99 0.00
+ 0.00 0.00 13264.01
+
+ hartree stress (kbar) 52611.42 0.00 -0.00
+ 0.00 52611.42 0.00
+ -0.00 0.00 -5397.80
+
+ exc-cor stress (kbar) -8719.57 0.00 -0.00
+ 0.00 -8719.57 -0.00
+ -0.00 -0.00 -8729.49
+
+ corecor stress (kbar) -2094.92 0.00 0.00
+ 0.00 -2094.92 0.00
+ 0.00 0.00 -2096.75
+
+ ewald stress (kbar) -24360.62 0.00 -0.00
+ 0.00 -24360.62 0.00
+ -0.00 0.00 -94286.46
+
+ hubbard stress (kbar) -704.24 0.00 0.00
+ 0.00 -704.24 -0.00
+ 0.00 -0.00 -718.81
+
+ DFT-D stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+ XDM stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+ dft-nl stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+ TS-vdW stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+ MDB stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+ 3D-RISM stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+
+ Writing all to output data dir ./out/aiida.save/
+
+ init_run : 2.08s CPU 5.96s WALL ( 1 calls)
+ electrons : 25.72s CPU 66.92s WALL ( 1 calls)
+ forces : 0.14s CPU 0.14s WALL ( 1 calls)
+ stress : 0.30s CPU 0.32s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 1.00s CPU 2.96s WALL ( 1 calls)
+ wfcinit:atom : 0.00s CPU 0.00s WALL ( 7 calls)
+ wfcinit:wfcr : 0.97s CPU 2.84s WALL ( 7 calls)
+ potinit : 0.37s CPU 1.02s WALL ( 1 calls)
+ hinit0 : 0.34s CPU 0.99s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 14.98s CPU 39.69s WALL ( 25 calls)
+ sum_band : 4.36s CPU 11.44s WALL ( 25 calls)
+ v_of_rho : 1.37s CPU 3.85s WALL ( 26 calls)
+ v_h : 0.08s CPU 0.18s WALL ( 26 calls)
+ v_xc : 1.31s CPU 3.60s WALL ( 28 calls)
+ newd : 0.58s CPU 1.36s WALL ( 26 calls)
+ PAW_pot : 2.45s CPU 5.13s WALL ( 26 calls)
+ mix_rho : 0.51s CPU 1.64s WALL ( 25 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.03s CPU 0.04s WALL ( 392 calls)
+ init_us_2:cp : 0.03s CPU 0.04s WALL ( 392 calls)
+ cegterg : 8.98s CPU 25.50s WALL ( 175 calls)
+
+ Called by sum_band:
+ sum_band:wei : 0.24s CPU 0.59s WALL ( 25 calls)
+ sum_band:loo : 1.94s CPU 5.14s WALL ( 25 calls)
+ sum_band:buf : 0.00s CPU 0.00s WALL ( 175 calls)
+ sum_band:ini : 0.01s CPU 0.03s WALL ( 175 calls)
+ sum_band:cal : 0.32s CPU 0.73s WALL ( 175 calls)
+ sum_band:bec : 0.00s CPU 0.00s WALL ( 175 calls)
+ addusdens : 0.19s CPU 0.37s WALL ( 25 calls)
+ 0.00s GPU ( 25 calls)
+ addusd:skk : 0.00s CPU 0.00s WALL ( 75 calls)
+ 0.00s GPU ( 75 calls)
+
+ Called by *egterg:
+ cdiaghg : 0.61s CPU 1.32s WALL ( 784 calls)
+ cegterg:over : 0.50s CPU 1.60s WALL ( 609 calls)
+ cegterg:upda : 0.01s CPU 0.01s WALL ( 609 calls)
+ cegterg:last : 0.01s CPU 0.02s WALL ( 362 calls)
+ h_psi : 7.86s CPU 23.10s WALL ( 791 calls)
+ s_psi : 0.02s CPU 0.10s WALL ( 826 calls)
+ g_psi : 0.00s CPU 0.02s WALL ( 609 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.82s CPU 2.33s WALL ( 791 calls)
+ vloc_psi : 6.42s CPU 19.28s WALL ( 791 calls)
+ add_vuspsi : 0.02s CPU 0.02s WALL ( 791 calls)
+ vhpsi : 0.59s CPU 1.45s WALL ( 791 calls)
+
+ General routines
+ calbec : 2.09s CPU 5.48s WALL ( 4767 calls)
+ fft : 0.71s CPU 2.43s WALL ( 361 calls)
+ ffts : 0.26s CPU 0.84s WALL ( 51 calls)
+ fftw : 7.69s CPU 23.18s WALL ( 17748 calls)
+ interpolate : 0.14s CPU 0.50s WALL ( 26 calls)
+ davcio : 0.00s CPU 0.00s WALL ( 7 calls)
+
+ Parallel routines
+
+ Hubbard U routines
+ new_ns : 0.57s CPU 1.47s WALL ( 25 calls)
+ vhpsi : 0.59s CPU 1.45s WALL ( 791 calls)
+ force_hub : 0.05s CPU 0.06s WALL ( 1 calls)
+ 0.00s GPU ( 1 calls)
+ stres_hub : 0.13s CPU 0.13s WALL ( 1 calls)
+
+ PAW routines
+ PAW_pot : 2.45s CPU 5.13s WALL ( 26 calls)
+ PAW_symme : 0.70s CPU 1.62s WALL ( 51 calls)
+
+ PWSCF : 39.08s CPU 1m40.44s WALL
+
+
+ This run was terminated on: 20:20:13 30Mar2023
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/tests/parsers/fixtures/pw/default_xml_230310/data-file-schema.xml b/tests/parsers/fixtures/pw/default_xml_230310/data-file-schema.xml
new file mode 100644
index 000000000..cb75107f9
--- /dev/null
+++ b/tests/parsers/fixtures/pw/default_xml_230310/data-file-schema.xml
@@ -0,0 +1,1042 @@
+
+
+
+
+ QEXSD_23.03.10
+ XML file generated by PWSCF
+ This run was terminated on: 20:20:13 30 Mar 2023
+
+
+
+ 8
+ 1
+ 1
+ 1
+ 2
+ 4
+
+
+
+
+ scf
+ from_scratch
+ aiida
+ ./pseudo/
+ ./out/
+ true
+ true
+ true
+ low
+ 570
+ 1
+ 2.000000000000000E-04
+ 5.000000000000000E-04
+ 5.000000000000000E-01
+ high
+ 100000
+ false
+ false
+
+
+
+ 5.893319500000000E+01
+ Co_pbe_v1.2.uspp.F.UPF
+
+
+ 6.941000000000000E+00
+ li_pbe_v1.4.uspp.F.UPF
+
+
+ 1.599940000000000E+01
+ O.pbe-n-kjpaw_psl.0.1.UPF
+
+
+
+
+ 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
+ 0.000000000000000E+00 0.000000000000000E+00 6.917912472748260E+00
+ 0.000000000000000E+00 0.000000000000000E+00 1.963954581333065E+01
+ 0.000000000000000E+00 0.000000000000000E+00 1.327872914294497E+01
+
+
+ 2.660793021296787E+00 -1.536209567136882E+00 8.852486095359634E+00
+ 0.000000000000000E+00 3.072419134084791E+00 8.852486095359634E+00
+ -2.660793021296787E+00 -1.536209567136882E+00 8.852486095359634E+00
+ |
+
+
+ PBE
+
+ 0
+ 1.837466108782747E-01
+ ortho-atomic
+
+
+
+ false
+ false
+ false
+
+
+ 0.000000000000000E+00
+ fixed
+
+
+ false
+ 1.500000000000000E+01
+ 1.200000000000000E+02
+
+
+ davidson
+ plain
+ 4.000000000000000E-01
+ 8.000000000000000E-10
+ 8
+ 80
+ 100
+ false
+ false
+ false
+ false
+ 0.000000000000000E+00
+ false
+ 20
+ 20
+ 4
+ 16
+ false
+
+
+ Monkhorst-Pack
+
+
+ none
+ 1.000000000000000E+02
+ false
+ false
+
+
+ none
+ 0.000000000000000E+00
+ 9.787299499999999E+01
+ all
+
+
+ false
+ false
+ false
+ false
+ false
+ false
+
+
+
+ 0
+
+
+ 3.907590500000000E+01
+ 1.004280431270599E+02
+
+
+ 2.078379999999999E+00
+ 5.956827878952026E+00
+
+
+ 3.410130000000002E-01
+ 9.919230937957764E-01
+
+
+ 1.996100000000034E-02
+ 4.396295547485352E-02
+
+
+ 2.196580000000008E-01
+ 6.442868709564209E-01
+
+
+ 7.146539999999675E-01
+ 2.427658796310425E+00
+
+
+ 8.066460999999869E+00
+ 2.551649808883667E+01
+
+
+ 3.689040000000006E-01
+ 1.015956878662109E+00
+
+
+ 6.974479999999872E-01
+ 1.622428417205811E+00
+
+
+ 1.371442000000030E+00
+ 3.845299005508423E+00
+
+
+ 1.312850000000012E+00
+ 3.601853609085083E+00
+
+
+ 7.820899999999398E-02
+ 1.847302913665771E-01
+
+
+ 2.454790000000010E+00
+ 5.130270719528198E+00
+
+
+ 1.433899999999966E-01
+ 5.049772262573242E-01
+
+
+ 2.584940000000131E-01
+ 8.435845375061035E-01
+
+
+ 7.928699999999367E-02
+ 2.469100952148438E-01
+
+
+ 5.846170000000086E-01
+ 1.355962514877319E+00
+
+
+ 1.002425000000001E+00
+ 2.961544990539551E+00
+
+
+ 1.522999999998831E-03
+ 1.609802246093750E-03
+
+
+ 2.785200000003840E-02
+ 4.141449928283691E-02
+
+
+ 2.695000000002779E-02
+ 4.055547714233398E-02
+
+
+ 2.092876999999909E+00
+ 5.479731082916260E+00
+
+
+ 2.208399999994981E-02
+ 1.031963825225830E-01
+
+
+ 1.931599999994660E-02
+ 1.002788543701172E-01
+
+
+ 3.399999999995629E-04
+ 3.490447998046875E-04
+
+
+ 9.664739999999981E-01
+ 2.835741996765137E+00
+
+
+ 9.664610000000007E-01
+ 2.835730314254761E+00
+
+
+ 9.664349999999988E-01
+ 2.835701704025269E+00
+
+
+ 9.597929999999995E-01
+ 2.812957048416138E+00
+
+
+ 7.865003999999914E+00
+ 2.310068440437317E+01
+
+
+ 7.863376000000159E+00
+ 2.309900331497192E+01
+
+
+ 7.265843999999927E+00
+ 2.163996458053589E+01
+
+
+ 6.421762000000001E+00
+ 1.928291177749634E+01
+
+
+ 7.692362000000536E+00
+ 2.318296432495117E+01
+
+
+ 8.190140000000099E-01
+ 2.330172061920166E+00
+
+
+ 2.146100000004481E-02
+ 2.284717559814453E-02
+
+
+ 5.919129999999839E-01
+ 1.453186035156250E+00
+
+
+ 8.279999999984966E-04
+ 8.549690246582031E-04
+
+
+ 5.596999999999852E-03
+ 2.166509628295898E-02
+
+
+ 6.138720000000077E-01
+ 1.320709943771362E+00
+
+
+ 1.840000000026265E-04
+ 1.871585845947266E-04
+
+
+ 2.572193799999999E+01
+ 6.692463493347168E+01
+
+
+ 1.498012300000001E+01
+ 3.969326901435852E+01
+
+
+ 8.981239999999971E+00
+ 2.549911308288574E+01
+
+
+ 3.880550000000298E-01
+ 8.542330265045166E-01
+
+
+ 1.139699999998811E-02
+ 1.205205917358398E-02
+
+
+ 2.959000000004153E-03
+ 1.912736892700195E-02
+
+
+ 5.031269999999992E-01
+ 1.603137731552124E+00
+
+
+ 6.104169999999414E-01
+ 1.301104307174683E+00
+
+
+ 1.482499999999476E-02
+ 1.543951034545898E-02
+
+
+ 4.355328999999990E+00
+ 1.143748831748962E+01
+
+
+ 2.360139999999902E-01
+ 5.897896289825439E-01
+
+
+ 5.739129999999903E-01
+ 1.467954635620117E+00
+
+
+ 1.940345999999984E+00
+ 5.136947870254517E+00
+
+
+ 1.311999999956015E-03
+ 1.410007476806641E-03
+
+
+ 1.221100000002906E-02
+ 2.509856224060059E-02
+
+
+ 3.211239999999549E-01
+ 7.293498516082764E-01
+
+
+ 2.709999999972013E-03
+ 2.915382385253906E-03
+
+
+ 1.870899999999978E-01
+ 3.699712753295898E-01
+
+
+ 1.195000000024038E-03
+ 1.141786575317383E-03
+
+
+ 3.558019999999971E-01
+ 1.217537403106689E+00
+
+
+ 5.109500000000011E-01
+ 1.639029264450073E+00
+
+
+ 4.354020000000034E-01
+ 4.627439975738525E-01
+
+
+ 1.352590000000049E-01
+ 1.413030624389648E-01
+
+
+ 1.077800000000195E-02
+ 1.197600364685059E-02
+
+
+ 4.649999999983834E-04
+ 4.651546478271484E-04
+
+
+ 3.716000000000008E-02
+ 3.717112541198730E-02
+
+
+ 5.197099999999466E-02
+ 5.599498748779297E-02
+
+
+ 4.628300000002383E-02
+ 5.030012130737305E-02
+
+
+ 3.645999999982052E-03
+ 3.916501998901367E-03
+
+
+ 3.441099999999864E-02
+ 3.441095352172852E-02
+
+
+ 3.001269999999963E-01
+ 3.213510513305664E-01
+
+
+ 1.304930000000013E-01
+ 1.345429420471191E-01
+
+
+ 1.173469999999668E-01
+ 1.199142932891846E-01
+
+
+
+
diff --git a/tests/parsers/test_pw.py b/tests/parsers/test_pw.py
index 9c694f9ac..3043d5ade 100644
--- a/tests/parsers/test_pw.py
+++ b/tests/parsers/test_pw.py
@@ -99,6 +99,7 @@ def test_pw_default_no_xml(
'210716',
'211101',
'220603',
+ '230310',
])
def test_pw_default_xml(
fixture_localhost, generate_calc_job_node, generate_parser, generate_inputs, data_regression, xml_format
diff --git a/tests/parsers/test_pw/test_pw_default_xml_230310_.yml b/tests/parsers/test_pw/test_pw_default_xml_230310_.yml
new file mode 100644
index 000000000..9866ad8e0
--- /dev/null
+++ b/tests/parsers/test_pw/test_pw_default_xml_230310_.yml
@@ -0,0 +1,206 @@
+output_band:
+ array|bands:
+ - 13
+ - 16
+ array|kpoints:
+ - 13
+ - 3
+ array|occupations:
+ - 13
+ - 16
+ array|weights:
+ - 13
+ cell:
+ - - 2.715
+ - 2.715
+ - 0.0
+ - - 2.715
+ - 0.0
+ - 2.715
+ - - 0.0
+ - 2.715
+ - 2.715
+ label_numbers: []
+ labels: []
+ pbc1: true
+ pbc2: true
+ pbc3: true
+ units: eV
+output_parameters:
+ beta_real_space: false
+ charge_density: ./charge-density.dat
+ constraint_mag: 0
+ convergence_info:
+ scf_conv:
+ convergence_achieved: true
+ n_scf_steps: 25
+ scf_error: 6.94867317800669e-11
+ creator_name: pwscf
+ creator_version: '7.2'
+ dft_exchange_correlation: PBE
+ do_magnetization: false
+ do_not_use_time_reversal: false
+ energy: -5389.18165070053
+ energy_accuracy: 1.904796841542e-09
+ energy_accuracy_units: eV
+ energy_ewald: -2871.643067443084
+ energy_ewald_units: eV
+ energy_hartree: 2004.5207643671479
+ energy_hartree_units: eV
+ energy_hubbard: 2.348695187373217
+ energy_hubbard_units: eV
+ energy_one_center_paw: -259.01286986126746
+ energy_one_center_paw_units: eV
+ energy_one_electron: -3570.764777984203
+ energy_one_electron_units: eV
+ energy_threshold: 1.62e-11
+ energy_units: eV
+ energy_xc: -694.6303949664962
+ energy_xc_units: eV
+ estimated_ram_per_process: 12.95
+ estimated_ram_per_process_units: MB
+ estimated_ram_total: 100.3
+ estimated_ram_total_units: MB
+ fermi_energy: 9.092168712286712
+ fermi_energy_units: eV
+ fft_grid:
+ - 48
+ - 48
+ - 48
+ forces_units: ev / angstrom
+ format_name: QEXSD
+ format_version: 23.03.10
+ has_dipole_correction: false
+ has_electric_field: false
+ init_wall_time_seconds: 33.0
+ inversion_symmetry: true
+ lattice_symmetries: []
+ lda_plus_u_calculation: false
+ lkpoint_dir: false
+ lsda: false
+ magnetization_angle1:
+ - 0.0
+ - 0.0
+ - 0.0
+ magnetization_angle2:
+ - 0.0
+ - 0.0
+ - 0.0
+ monkhorst_pack_grid:
+ - 4
+ - 4
+ - 4
+ monkhorst_pack_offset:
+ - 0
+ - 0
+ - 0
+ no_time_rev_operations: false
+ non_colinear_calculation: false
+ number_of_atomic_wfc: 26
+ number_of_atoms: 4
+ number_of_bands: 16
+ number_of_bravais_symmetries: 12
+ number_of_electrons: 32.0
+ number_of_k_points: 13
+ number_of_species: 3
+ number_of_spin_components: 1
+ number_of_symmetries: 12
+ occupations: fixed
+ q_real_space: false
+ rho_cutoff: 3265.366014072
+ rho_cutoff_units: eV
+ scf_iterations: 25
+ smooth_fft_grid:
+ - 36
+ - 36
+ - 36
+ spin_orbit_calculation: false
+ spin_orbit_domag: false
+ starting_magnetization:
+ - 0.0
+ - 0.0
+ - 0.0
+ stress_units: GPascal
+ symmetries:
+ - symmetry_number: 0
+ t_rev: '0'
+ - symmetry_number: 3
+ t_rev: '0'
+ - symmetry_number: 26
+ t_rev: '0'
+ - symmetry_number: 27
+ t_rev: '0'
+ - symmetry_number: 30
+ t_rev: '0'
+ - symmetry_number: 31
+ t_rev: '0'
+ - symmetry_number: 32
+ t_rev: '0'
+ - symmetry_number: 35
+ t_rev: '0'
+ - symmetry_number: 58
+ t_rev: '0'
+ - symmetry_number: 59
+ t_rev: '0'
+ - symmetry_number: 62
+ t_rev: '0'
+ - symmetry_number: 63
+ t_rev: '0'
+ symmetries_units: crystal
+ time_reversal_flag: true
+ total_force: 0.9836783430360488
+ total_force_units: ev / angstrom
+ total_number_of_scf_iterations: 25
+ volume: 32.172251504341325
+ wall_time: ' 1m40.44s '
+ wall_time_seconds: 100.44
+ wfc_cutoff: 408.170751759
+ wfc_cutoff_units: eV
+output_trajectory:
+ array|atomic_species_name:
+ - 4
+ array|cells:
+ - 1
+ - 3
+ - 3
+ array|energy:
+ - 1
+ array|energy_accuracy:
+ - 1
+ array|energy_ewald:
+ - 1
+ array|energy_hartree:
+ - 1
+ array|energy_hubbard:
+ - 1
+ array|energy_one_center_paw:
+ - 1
+ array|energy_one_electron:
+ - 1
+ array|energy_threshold:
+ - 1
+ array|energy_xc:
+ - 1
+ array|forces:
+ - 1
+ - 4
+ - 3
+ array|positions:
+ - 1
+ - 2
+ - 3
+ array|scf_accuracy:
+ - 25
+ array|scf_iterations:
+ - 1
+ array|steps:
+ - 1
+ array|stress:
+ - 1
+ - 3
+ - 3
+ array|total_force:
+ - 1
+ symbols:
+ - Si
+ - Si