mirror of https://gitlab.com/QEF/q-e.git
425 lines
16 KiB
Plaintext
425 lines
16 KiB
Plaintext
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Program PWSCF v.6.7GPU starts on 6Feb2021 at 3: 6:26
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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 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Reading input from vc-relax-scf-2.in
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Warning: card &CELL ignored
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Warning: card CELL_DYNAMICS = 'DAMP-W' , ignored
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Warning: card PRESS = 0.00 , ignored
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Warning: card WMASS = 0.00700000 ignored
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Warning: card / ignored
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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) = 3
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Atomic positions and unit cell read from directory:
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./pwscf.save/
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Atomic positions from file used, from input discarded
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File ./pwscf.update deleted, as requested
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File ./pwscf.md deleted, as requested
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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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 150 150 45 2298 2298 393
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Max 151 151 46 2299 2299 394
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Sum 601 601 183 9195 9195 1575
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Using Slab Decomposition
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bravais-lattice index = 14
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lattice parameter (alat) = 7.0103 a.u.
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unit-cell volume = 544.3989 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 10.00
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number of Kohn-Sham states= 9
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 Ry
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scf convergence threshold = 1.0E-07
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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= SLA PZ NOGX NOGC
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( 1 1 0 0 0 0 0)
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celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000
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celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.379631 -0.275300 -0.213189 )
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a(2) = ( 0.502939 0.995537 -0.146972 )
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a(3) = ( 0.488941 0.166449 0.952887 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 0.615822 -0.348765 -0.255066 )
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b(2) = ( 0.143558 0.897928 -0.230511 )
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b(3) = ( 0.159920 0.060466 0.956823 )
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PseudoPot. # 1 for As read from file:
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/home/fdossantos/codes/gitlab_q-e_develop/test-suite/..//pseudo/As.pz-bhs.UPF
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MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 525 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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As 5.00 74.90000 As( 1.00)
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2 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 As tau( 1) = ( 0.3048620 0.3543859 0.2448382 )
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2 As tau( 2) = ( -0.3048620 -0.3543859 -0.2448382 )
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number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1149125 0.0762036 0.0589058), wk = 0.0625000
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k( 2) = ( 0.1548924 0.0913201 0.2981115), wk = 0.0625000
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k( 3) = ( 0.0349527 0.0459707 -0.4195057), wk = 0.0625000
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k( 4) = ( 0.0749326 0.0610872 -0.1803000), wk = 0.0625000
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k( 5) = ( 0.1508020 0.3006858 0.0012781), wk = 0.0625000
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k( 6) = ( 0.1907819 0.3158022 0.2404838), wk = 0.0625000
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k( 7) = ( 0.0708422 0.2704528 -0.4771334), wk = 0.0625000
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k( 8) = ( 0.1108221 0.2855693 -0.2379277), wk = 0.0625000
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k( 9) = ( 0.0431335 -0.3727606 0.1741612), wk = 0.0625000
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k( 10) = ( 0.0831135 -0.3576441 0.4133669), wk = 0.0625000
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k( 11) = ( -0.0368263 -0.4029935 -0.3042503), wk = 0.0625000
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k( 12) = ( 0.0031536 -0.3878771 -0.0650446), wk = 0.0625000
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k( 13) = ( 0.0790230 -0.1482785 0.1165335), wk = 0.0625000
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k( 14) = ( 0.1190029 -0.1331620 0.3557392), wk = 0.0625000
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k( 15) = ( -0.0009368 -0.1785114 -0.3618780), wk = 0.0625000
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k( 16) = ( 0.0390431 -0.1633949 -0.1226723), wk = 0.0625000
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k( 17) = ( 0.2688681 -0.0109876 -0.0048608), wk = 0.0625000
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k( 18) = ( 0.3088481 0.0041288 0.2343450), wk = 0.0625000
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k( 19) = ( 0.1889083 -0.0412206 -0.4832723), wk = 0.0625000
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k( 20) = ( 0.2288882 -0.0261041 -0.2440665), wk = 0.0625000
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k( 21) = ( 0.3047576 0.2134945 -0.0624885), wk = 0.0625000
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k( 22) = ( 0.3447375 0.2286109 0.1767173), wk = 0.0625000
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k( 23) = ( 0.2247978 0.1832615 -0.5409000), wk = 0.0625000
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k( 24) = ( 0.2647777 0.1983780 -0.3016942), wk = 0.0625000
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k( 25) = ( 0.1970891 -0.4599519 0.1103946), wk = 0.0625000
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k( 26) = ( 0.2370691 -0.4448354 0.3496004), wk = 0.0625000
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k( 27) = ( 0.1171293 -0.4901848 -0.3680169), wk = 0.0625000
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k( 28) = ( 0.1571092 -0.4750684 -0.1288111), wk = 0.0625000
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k( 29) = ( 0.2329786 -0.2354698 0.0527669), wk = 0.0625000
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k( 30) = ( 0.2729586 -0.2203533 0.2919727), wk = 0.0625000
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k( 31) = ( 0.1530188 -0.2657027 -0.4256446), wk = 0.0625000
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k( 32) = ( 0.1929987 -0.2505862 -0.1864388), wk = 0.0625000
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Dense grid: 9195 G-vectors FFT dimensions: ( 32, 25, 25)
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Estimated max dynamical RAM per process > 2.92 MB
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Estimated total dynamical RAM > 11.67 MB
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Initial potential from superposition of free atoms
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starting charge 9.99960, renormalised to 10.00000
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Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
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total cpu time spent up to now is 0.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 5.7
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 9.06E-05, avg # of iterations = 6.1
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total cpu time spent up to now is 0.3 secs
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total energy = -25.38545440 Ry
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estimated scf accuracy < 0.00960274 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.60E-05, avg # of iterations = 1.0
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total cpu time spent up to now is 0.4 secs
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total energy = -25.38544089 Ry
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estimated scf accuracy < 0.00065988 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.60E-06, avg # of iterations = 3.7
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total cpu time spent up to now is 0.5 secs
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total energy = -25.38546696 Ry
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estimated scf accuracy < 0.00000514 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.14E-08, avg # of iterations = 4.2
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total cpu time spent up to now is 0.6 secs
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total energy = -25.38547340 Ry
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estimated scf accuracy < 0.00000075 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.47E-09, avg # of iterations = 1.3
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total cpu time spent up to now is 0.6 secs
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End of self-consistent calculation
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k = 0.1149 0.0762 0.0589 ( 1146 PWs) bands (ev):
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-11.5021 -5.8833 -2.3622 -1.0261 -0.6385 3.1959 3.3018 4.0940
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4.8330
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k = 0.1549 0.0913 0.2981 ( 1151 PWs) bands (ev):
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-10.7255 -7.7929 -2.1837 -0.2880 -0.2276 1.9302 2.5152 5.7146
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6.2804
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k = 0.0350 0.0460-0.4195 ( 1152 PWs) bands (ev):
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-10.4411 -8.4136 -2.4600 -0.1777 1.4601 1.5770 3.1976 4.4616
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6.6551
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k = 0.0749 0.0611-0.1803 ( 1145 PWs) bands (ev):
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-11.3843 -6.6252 -1.7879 -1.0102 -0.1880 2.8421 3.9446 4.4467
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5.1400
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k = 0.1508 0.3007 0.0013 ( 1148 PWs) bands (ev):
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-10.8420 -7.7555 -2.0719 -0.3584 0.0813 1.9144 2.8423 5.5448
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6.0470
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k = 0.1908 0.3158 0.2405 ( 1149 PWs) bands (ev):
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-10.2387 -8.0215 -3.4455 -1.7459 0.0959 1.8319 5.3974 6.5262
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7.4709
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k = 0.0708 0.2705-0.4771 ( 1149 PWs) bands (ev):
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-9.5046 -9.1425 -3.6311 -0.5760 0.6265 0.9360 5.6701 6.3261
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7.4790
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k = 0.1108 0.2856-0.2379 ( 1143 PWs) bands (ev):
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-10.5963 -8.3242 -2.3019 -0.1653 1.3876 2.0016 3.0375 4.6707
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6.1506
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k = 0.0431-0.3728 0.1742 ( 1148 PWs) bands (ev):
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-10.5917 -8.3360 -2.2889 -0.2816 1.5925 2.0003 3.0433 4.6657
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6.6044
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k = 0.0831-0.3576 0.4134 ( 1150 PWs) bands (ev):
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-9.5094 -9.1380 -3.6323 -0.5749 0.7292 0.8448 5.6639 6.3233
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7.4755
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k =-0.0368-0.4030-0.3043 ( 1143 PWs) bands (ev):
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-10.2192 -8.0334 -3.4604 -1.7593 -0.2771 2.0227 5.4425 6.9544
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7.4603
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k = 0.0032-0.3879-0.0650 ( 1143 PWs) bands (ev):
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-10.8262 -7.7693 -2.0857 -0.7151 0.0698 2.1690 2.8669 5.8367
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6.9164
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k = 0.0790-0.1483 0.1165 ( 1143 PWs) bands (ev):
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-11.3845 -6.6270 -1.7874 -1.0073 -0.1842 2.8720 3.9416 4.4477
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5.1348
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k = 0.1190-0.1332 0.3557 ( 1153 PWs) bands (ev):
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-10.4478 -8.4014 -2.4740 -0.0295 1.3679 1.4675 3.1953 4.4615
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6.2489
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k =-0.0009-0.1785-0.3619 ( 1150 PWs) bands (ev):
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-10.7088 -7.8074 -2.1984 -0.6333 -0.2607 2.1812 2.5415 6.1522
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6.9765
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k = 0.0390-0.1634-0.1227 ( 1147 PWs) bands (ev):
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-11.4910 -5.8982 -2.3827 -1.2841 -0.6280 3.2808 3.4277 4.0982
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5.5717
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k = 0.2689-0.0110-0.0049 ( 1147 PWs) bands (ev):
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-11.4788 -5.8832 -2.3603 -1.5238 -0.6536 3.2415 3.2859 4.0764
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6.5086
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k = 0.3088 0.0041 0.2343 ( 1153 PWs) bands (ev):
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-10.7107 -7.7833 -2.1889 -0.5760 -0.2558 1.7681 2.5204 6.1187
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6.7496
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k = 0.1889-0.0412-0.4833 ( 1149 PWs) bands (ev):
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-10.4210 -8.4119 -2.4684 -0.5572 1.4435 1.5667 3.2119 4.4657
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7.2969
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k = 0.2289-0.0261-0.2441 ( 1146 PWs) bands (ev):
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-11.3583 -6.6321 -1.7919 -1.5253 -0.1957 2.9275 3.9398 4.4239
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7.1882
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k = 0.3048 0.2135-0.0625 ( 1149 PWs) bands (ev):
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-10.8271 -7.7443 -2.0767 -0.6718 0.0761 1.7232 2.8475 5.8129
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6.6860
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k = 0.3447 0.2286 0.1767 ( 1158 PWs) bands (ev):
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-10.2340 -8.0157 -3.4153 -1.7467 0.0087 1.7049 5.3907 6.5936
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6.8121
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k = 0.2248 0.1833-0.5409 ( 1160 PWs) bands (ev):
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-9.4886 -9.1481 -3.6184 -0.5513 0.4571 0.8777 5.6546 6.2555
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7.4797
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k = 0.2648 0.1984-0.3017 ( 1141 PWs) bands (ev):
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-10.5772 -8.3200 -2.3102 -0.5418 1.2825 2.0014 3.0481 4.6751
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7.2561
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k = 0.1971-0.4600 0.1104 ( 1157 PWs) bands (ev):
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-10.5728 -8.3320 -2.2970 -0.6572 1.5314 2.0025 3.0543 4.6631
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7.3893
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k = 0.2371-0.4448 0.3496 ( 1159 PWs) bands (ev):
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-9.4939 -9.1431 -3.6196 -0.5501 0.5015 0.8466 5.6474 6.2685
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7.4725
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k = 0.1171-0.4902-0.3680 ( 1156 PWs) bands (ev):
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-10.2145 -8.0278 -3.4304 -1.7581 -0.3519 1.8753 5.4144 7.1086
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7.2903
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k = 0.1571-0.4751-0.1288 ( 1142 PWs) bands (ev):
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-10.8110 -7.7583 -2.0900 -0.9784 0.0644 1.9546 2.8625 5.8559
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7.9343
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k = 0.2330-0.2355 0.0528 ( 1150 PWs) bands (ev):
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-11.3585 -6.6340 -1.7906 -1.5243 -0.1918 2.9599 3.9366 4.4248
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7.1855
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k = 0.2730-0.2204 0.2920 ( 1145 PWs) bands (ev):
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-10.4277 -8.3997 -2.4824 -0.4217 1.3067 1.4670 3.2080 4.4764
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7.1980
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k = 0.1530-0.2657-0.4256 ( 1156 PWs) bands (ev):
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-10.6938 -7.7981 -2.2034 -0.8903 -0.2677 1.9917 2.5416 6.1758
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7.9234
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k = 0.1930-0.2506-0.1864 ( 1152 PWs) bands (ev):
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-11.4675 -5.8982 -2.3808 -1.7244 -0.6433 3.2634 3.4528 4.0788
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7.8894
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the Fermi energy is 1.4137 ev
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! total energy = -25.38547347 Ry
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estimated scf accuracy < 0.00000002 Ry
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smearing contrib. (-TS) = -0.00000532 Ry
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internal energy E=F+TS = -25.38546815 Ry
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The total energy is F=E-TS. E is the sum of the following terms:
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one-electron contribution = -5.93744091 Ry
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hartree contribution = 5.29405024 Ry
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xc contribution = -5.99921387 Ry
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ewald contribution = -18.74286361 Ry
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convergence has been achieved in 5 iterations
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Writing output data file ./pwscf.save/
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init_run : 0.04s CPU 0.06s WALL ( 1 calls)
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electrons : 0.48s CPU 0.52s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.02s CPU 0.03s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.41s CPU 0.45s WALL ( 6 calls)
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sum_band : 0.07s CPU 0.07s WALL ( 6 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.01s WALL ( 416 calls)
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cegterg : 0.40s CPU 0.43s WALL ( 192 calls)
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Called by *egterg:
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cdiaghg : 0.06s CPU 0.07s WALL ( 864 calls)
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h_psi : 0.30s CPU 0.33s WALL ( 928 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 704 calls)
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Called by h_psi:
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h_psi:calbec : 0.01s CPU 0.01s WALL ( 928 calls)
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vloc_psi : 0.28s CPU 0.31s WALL ( 928 calls)
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add_vuspsi : 0.01s CPU 0.01s WALL ( 928 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 928 calls)
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fft : 0.00s CPU 0.01s WALL ( 18 calls)
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ffts : 0.00s CPU 0.00s WALL ( 6 calls)
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fftw : 0.29s CPU 0.32s WALL ( 11768 calls)
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Parallel routines
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PWSCF : 0.57s CPU 0.65s WALL
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This run was terminated on: 3: 6:27 6Feb2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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