mirror of https://gitlab.com/QEF/q-e.git
304 lines
12 KiB
Plaintext
304 lines
12 KiB
Plaintext
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Program PWSCF v.6.3 starts on 26Jul2018 at 12:41:52
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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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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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Waiting for input...
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Reading input from standard input
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Message from routine read_cards :
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DEPRECATED: no units specified in ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to alat
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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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/home/degironc/QE/gitlab/fork/q-e/tempdir/silicon.save/
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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 63 63 22 682 682 152
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Max 64 64 23 686 686 153
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Sum 253 253 91 2733 2733 609
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2000 a.u.
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unit-cell volume = 265.3020 (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 = 8.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 18.0000 Ry
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charge density cutoff = 72.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 10.200000 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 Si read from file:
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/home/degironc/QE/gitlab/fork/q-e/pseudo/Si.pz-vbc.UPF
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MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 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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Si 4.00 28.08600 Si( 1.00)
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48 Sym. Ops., with inversion, found (24 have fractional translation)
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 28
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
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k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0714286
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k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0714286
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k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0714286
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k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0714286
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k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0714286
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k( 7) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0714286
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k( 8) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0714286
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k( 9) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0714286
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k( 10) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0714286
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k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0714286
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k( 12) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
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k( 13) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0714286
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k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0714286
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k( 15) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0714286
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k( 16) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0714286
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k( 17) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0714286
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k( 18) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0714286
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k( 19) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0714286
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k( 20) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0714286
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k( 21) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0714286
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k( 22) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0714286
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k( 23) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
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k( 24) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0714286
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k( 25) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0714286
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k( 26) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0714286
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k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0714286
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k( 28) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0714286
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Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
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Estimated max dynamical RAM per process > 0.37 MB
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Estimated total dynamical RAM > 1.47 MB
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The potential is recalculated from file :
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/home/degironc/QE/gitlab/fork/q-e/tempdir/silicon.save/charge-density.dat
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Starting wfcs are 8 randomized atomic wfcs
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Band Structure Calculation
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PPCG style diagonalization
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ethr = 1.25E-08, avg # of iterations = 11.6
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total cpu time spent up to now is 0.7 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
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-5.8100 6.2548 6.2548 6.2548 8.8220 8.8220 8.8220 9.7231
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k = 0.0000 0.0000 0.1000 ( 335 PWs) bands (ev):
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-5.7669 5.9809 6.0721 6.0721 8.7104 9.0570 9.0570 9.9837
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k = 0.0000 0.0000 0.2000 ( 335 PWs) bands (ev):
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-5.6338 5.3338 5.6600 5.6600 8.4238 9.6300 9.6300 10.5191
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k = 0.0000 0.0000 0.3000 ( 335 PWs) bands (ev):
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-5.4133 4.5264 5.1858 5.1858 8.0516 10.3697 10.3697 10.7061
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k = 0.0000 0.0000 0.4000 ( 347 PWs) bands (ev):
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-5.1064 3.6527 4.7265 4.7265 7.6723 10.1364 11.1865 11.1865
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k = 0.0000 0.0000 0.5000 ( 343 PWs) bands (ev):
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-4.7129 2.7563 4.3160 4.3160 7.3315 9.3546 12.0594 12.0594
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k = 0.0000 0.0000 0.6000 ( 339 PWs) bands (ev):
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-4.2359 1.8516 3.9693 3.9693 7.0565 8.6169 12.9617 12.9617
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k = 0.0000 0.0000 0.7000 ( 335 PWs) bands (ev):
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-3.6802 0.9500 3.6935 3.6935 6.8654 7.9924 13.8855 13.8855
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k = 0.0000 0.0000 0.8000 ( 335 PWs) bands (ev):
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-3.0531 0.0682 3.4947 3.4947 6.7656 7.4942 14.8290 14.8290
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k = 0.0000 0.0000 0.9000 ( 342 PWs) bands (ev):
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-2.3564 -0.7868 3.3737 3.3737 6.7691 7.1285 15.7631 15.7631
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k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev):
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-1.5979 -1.5979 3.3333 3.3333 6.8886 6.8886 16.4069 16.4069
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k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
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-5.8100 6.2548 6.2548 6.2548 8.8220 8.8220 8.8220 9.7231
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k = 0.0000 0.1000 0.1000 ( 333 PWs) bands (ev):
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-5.7219 5.5179 5.8908 6.2144 8.9134 8.9856 9.0809 10.3167
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k = 0.0000 0.2000 0.2000 ( 335 PWs) bands (ev):
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-5.4577 4.2237 5.0582 6.0749 9.1872 9.2786 9.3684 11.4990
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k = 0.0000 0.3000 0.3000 ( 333 PWs) bands (ev):
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-5.0244 2.9329 4.0922 5.8015 9.3561 9.6415 9.8964 11.9165
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k = 0.0000 0.4000 0.4000 ( 333 PWs) bands (ev):
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-4.4383 1.7659 3.1711 5.3916 9.1677 10.2712 10.5714 11.9974
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k = 0.0000 0.5000 0.5000 ( 339 PWs) bands (ev):
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-3.7278 0.7539 2.3987 4.8963 8.6930 11.0753 11.3919 12.4083
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k = 0.0000 0.6000 0.6000 ( 343 PWs) bands (ev):
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-2.9585 -0.0845 1.8683 4.3956 8.1261 12.0466 12.3046 13.1204
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k = 0.0000 0.7000 0.7000 ( 351 PWs) bands (ev):
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-2.2637 -0.7459 1.7118 3.9544 7.6098 11.3919 13.1674 13.6966
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k = 0.0000 0.8000 0.8000 ( 341 PWs) bands (ev):
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-1.8119 -1.2183 2.0700 3.6164 7.2165 9.3814 14.4148 14.9739
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k = 0.0000 0.9000 0.9000 ( 346 PWs) bands (ev):
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-1.6352 -1.5031 2.8301 3.4051 6.9710 7.6840 15.6696 15.9428
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k = 0.0000 1.0000 1.0000 ( 342 PWs) bands (ev):
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-1.5979 -1.5979 3.3333 3.3333 6.8886 6.8886 16.4069 16.4069
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k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
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-5.8100 6.2548 6.2548 6.2548 8.8220 8.8220 8.8220 9.7231
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k = 0.1000 0.1000 0.1000 ( 335 PWs) bands (ev):
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-5.6784 5.1037 6.0495 6.0495 8.8476 9.1204 9.1204 10.6115
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k = 0.2000 0.2000 0.2000 ( 332 PWs) bands (ev):
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-5.2849 3.2218 5.6598 5.6598 8.5037 9.6359 9.6359 12.3331
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k = 0.3000 0.3000 0.3000 ( 344 PWs) bands (ev):
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-4.6593 1.4042 5.3187 5.3187 8.1384 9.8031 9.8031 13.8446
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k = 0.4000 0.4000 0.4000 ( 344 PWs) bands (ev):
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-3.8911 -0.1018 5.1023 5.1023 7.9002 9.6788 9.6788 13.9594
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k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev):
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-3.4181 -0.8221 5.0288 5.0288 7.8138 9.5967 9.5967 13.8378
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Writing output data file silicon.save/
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init_run : 0.01s CPU 0.01s WALL ( 1 calls)
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electrons : 0.44s CPU 0.48s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
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potinit : 0.00s CPU 0.00s 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 : 0.44s CPU 0.48s WALL ( 1 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
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ppcg_k : 0.41s CPU 0.45s WALL ( 28 calls)
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wfcrot : 0.02s CPU 0.02s WALL ( 28 calls)
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Called by sum_band:
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Called by ppcg_*:
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h_psi : 0.23s CPU 0.24s WALL ( 448 calls)
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cdiaghg : 0.02s CPU 0.01s WALL ( 95 calls)
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Called by h_psi:
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h_psi:pot : 0.22s CPU 0.24s WALL ( 448 calls)
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h_psi:calbec : 0.01s CPU 0.01s WALL ( 448 calls)
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vloc_psi : 0.20s CPU 0.21s WALL ( 448 calls)
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add_vuspsi : 0.00s CPU 0.01s WALL ( 448 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 448 calls)
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fft : 0.00s CPU 0.00s WALL ( 4 calls)
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fftw : 0.17s CPU 0.18s WALL ( 5640 calls)
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davcio : 0.00s CPU 0.00s WALL ( 56 calls)
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Parallel routines
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fft_scatt_xy : 0.04s CPU 0.03s WALL ( 5644 calls)
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fft_scatt_yz : 0.07s CPU 0.06s WALL ( 5644 calls)
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PWSCF : 0.70s CPU 0.77s WALL
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This run was terminated on: 12:41:52 26Jul2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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