mirror of https://gitlab.com/QEF/q-e.git
344 lines
13 KiB
Plaintext
344 lines
13 KiB
Plaintext
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Program PWSCF v.7.2 starts on 22Nov2023 at 9: 6:52
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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75955 MiB available memory on the printing compute node when the environment starts
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Reading input from scf.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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file Li.pbe-mt_fhi.UPF: wavefunction(s) 2p 4f renormalized
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file F.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 475 475 151 6855 6855 1243
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Using Slab Decomposition
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5609 a.u.
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unit-cell volume = 108.0579 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 60.0000 Ry
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charge density cutoff = 240.0000 Ry
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scf convergence threshold = 1.0E-12
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 7.560877 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Li read from file:
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../../pseudo/Li.pbe-mt_fhi.UPF
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MD5 check sum: 3419f5616d131090147e867976aae79b
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Pseudo is Norm-conserving + core correction, Zval = 1.0
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Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
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Using radial grid of 433 points, 3 beta functions with:
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l(1) = 0
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l(2) = 1
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l(3) = 3
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PseudoPot. # 2 for F read from file:
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../../pseudo/F.pbe-mt_fhi.UPF
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MD5 check sum: bd08d802e66d287190150b65155e2e95
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Pseudo is Norm-conserving, Zval = 7.0
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Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
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Using radial grid of 477 points, 3 beta functions with:
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l(1) = 0
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l(2) = 1
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l(3) = 3
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atomic species valence mass pseudopotential
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Li 1.00 6.94100 Li( 1.00)
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F 7.00 18.99840 F ( 1.00)
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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 F tau( 2) = ( -0.5000000 0.5000000 0.5000000 )
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number of k points= 8
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
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k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
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k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
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k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000
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k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000
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k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000
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k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
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k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
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Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
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Estimated max dynamical RAM per process > 7.01 MB
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Initial potential from superposition of free atoms
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starting charge 7.9960, renormalised to 8.0000
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Starting wfcs are 32 randomized atomic wfcs
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total cpu time spent up to now is 0.3 secs
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Self-consistent Calculation
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iteration # 1 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 1.2
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total cpu time spent up to now is 0.3 secs
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total energy = -49.02279280 Ry
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estimated scf accuracy < 0.11380594 Ry
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iteration # 2 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.42E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.4 secs
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total energy = -49.06120169 Ry
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estimated scf accuracy < 0.07923230 Ry
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iteration # 3 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.90E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 0.4 secs
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total energy = -49.07427424 Ry
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estimated scf accuracy < 0.00082410 Ry
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iteration # 4 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.03E-05, avg # of iterations = 2.5
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total cpu time spent up to now is 0.4 secs
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total energy = -49.07450983 Ry
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estimated scf accuracy < 0.00038730 Ry
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iteration # 5 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.84E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 0.5 secs
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total energy = -49.07458520 Ry
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estimated scf accuracy < 0.00000022 Ry
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iteration # 6 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.75E-09, avg # of iterations = 3.6
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total cpu time spent up to now is 0.5 secs
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total energy = -49.07458522 Ry
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estimated scf accuracy < 0.00000172 Ry
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iteration # 7 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.75E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.6 secs
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total energy = -49.07458537 Ry
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estimated scf accuracy < 0.00000009 Ry
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iteration # 8 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.07E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.6 secs
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total energy = -49.07458540 Ry
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estimated scf accuracy < 2.5E-09 Ry
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iteration # 9 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.17E-11, avg # of iterations = 1.0
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total cpu time spent up to now is 0.6 secs
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total energy = -49.07458540 Ry
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estimated scf accuracy < 4.6E-10 Ry
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iteration # 10 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.71E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 0.7 secs
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total energy = -49.07458540 Ry
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estimated scf accuracy < 1.1E-12 Ry
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iteration # 11 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.9
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total cpu time spent up to now is 0.7 secs
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total energy = -49.07458540 Ry
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estimated scf accuracy < 8.2E-12 Ry
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iteration # 12 ecut= 60.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 2.0
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total cpu time spent up to now is 0.8 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
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-19.7371 0.4873 0.4873 0.4873
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k =-0.2500 0.2500-0.2500 ( 854 PWs) bands (ev):
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-19.4854 -0.9013 0.3816 0.3816
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k = 0.5000-0.5000 0.5000 ( 862 PWs) bands (ev):
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-19.2153 -2.1006 0.2552 0.2552
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k = 0.0000 0.5000 0.0000 ( 849 PWs) bands (ev):
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-19.3802 -0.9565 -0.0215 -0.0215
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k = 0.7500-0.2500 0.7500 ( 845 PWs) bands (ev):
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-19.0836 -1.9276 -0.6933 -0.1232
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k = 0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
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-19.1976 -1.4028 -0.8623 0.2559
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k = 0.0000-1.0000 0.0000 ( 846 PWs) bands (ev):
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-18.9458 -2.5741 -0.5153 -0.5153
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k =-0.5000-1.0000 0.0000 ( 848 PWs) bands (ev):
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-18.9666 -1.6202 -1.6202 -0.3224
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highest occupied level (ev): 0.4873
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! total energy = -49.07458540 Ry
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estimated scf accuracy < 2.2E-13 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -23.05081742 Ry
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hartree contribution = 16.37822105 Ry
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xc contribution = -10.06455284 Ry
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ewald contribution = -32.33743619 Ry
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convergence has been achieved in 12 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
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Total force = 0.000000 Total SCF correction = 0.000000
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= -599.97
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-0.00407852 -0.00000000 0.00000000 -599.97 -0.00 0.00
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-0.00000000 -0.00407852 0.00000000 -0.00 -599.97 0.00
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0.00000000 -0.00000000 -0.00407852 0.00 -0.00 -599.97
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Writing all to output data dir ./lif.save/
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init_run : 0.13s CPU 0.20s WALL ( 1 calls)
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electrons : 0.48s CPU 0.49s WALL ( 1 calls)
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forces : 0.01s CPU 0.01s WALL ( 1 calls)
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stress : 0.06s CPU 0.06s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.07s CPU 0.09s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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hinit0 : 0.05s CPU 0.10s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.34s CPU 0.35s WALL ( 12 calls)
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sum_band : 0.07s CPU 0.07s WALL ( 12 calls)
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v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls)
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mix_rho : 0.01s CPU 0.01s WALL ( 12 calls)
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Called by c_bands:
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init_us_2 : 0.04s CPU 0.04s WALL ( 216 calls)
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init_us_2:cp : 0.04s CPU 0.04s WALL ( 216 calls)
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cegterg : 0.27s CPU 0.27s WALL ( 96 calls)
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Called by *egterg:
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cdiaghg : 0.01s CPU 0.03s WALL ( 290 calls)
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h_psi : 0.29s CPU 0.30s WALL ( 298 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 194 calls)
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Called by h_psi:
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h_psi:calbec : 0.01s CPU 0.01s WALL ( 298 calls)
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vloc_psi : 0.27s CPU 0.28s WALL ( 298 calls)
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add_vuspsi : 0.01s CPU 0.01s WALL ( 298 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 338 calls)
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fft : 0.02s CPU 0.07s WALL ( 154 calls)
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ffts : 0.00s CPU 0.00s WALL ( 12 calls)
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fftw : 0.27s CPU 0.27s WALL ( 3086 calls)
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Parallel routines
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PWSCF : 0.70s CPU 0.88s WALL
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This run was terminated on: 9: 6:53 22Nov2023
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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