mirror of https://gitlab.com/QEF/q-e.git
313 lines
12 KiB
Plaintext
313 lines
12 KiB
Plaintext
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Program PWSCF v.6.3 starts on 26Jul2018 at 12:41:57
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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/cu.save/
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file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D 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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 118 37 15 1683 309 82
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Max 119 38 16 1684 312 83
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Sum 475 151 61 6735 1243 331
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bravais-lattice index = 2
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lattice parameter (alat) = 6.7300 a.u.
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unit-cell volume = 76.2053 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 11.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 300.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 6.730000 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 Cu read from file:
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/home/degironc/QE/gitlab/fork/q-e/pseudo/Cu.pz-d-rrkjus.UPF
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MD5 check sum: 404e0800fcb7d0a40f210bcae0ee04dc
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Pseudo is Ultrasoft, Zval = 11.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 899 points, 3 beta functions with:
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l(1) = 2
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l(2) = 2
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l(3) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Cu 11.00 63.55000 Cu( 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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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: 6735 G-vectors FFT dimensions: ( 27, 27, 27)
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Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 3.75 MB
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Estimated total dynamical RAM > 15.01 MB
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The potential is recalculated from file :
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/home/degironc/QE/gitlab/fork/q-e/tempdir/cu.save/charge-density.dat
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Starting wfcs are 6 randomized atomic wfcs + 2 random wfcs
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Band Structure Calculation
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PPCG style diagonalization
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ethr = 9.09E-09, avg # of iterations = 13.9
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total cpu time spent up to now is 1.1 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
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4.9903 11.2080 11.2080 11.2080 12.0974 12.0974 38.8597 41.0135
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k = 0.0000 0.0000 0.1000 ( 169 PWs) bands (ev):
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5.1159 11.1695 11.2394 11.2394 12.0624 12.1117 38.3442 39.7394
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k = 0.0000 0.0000 0.2000 ( 165 PWs) bands (ev):
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5.4880 11.0584 11.3325 11.3325 11.9640 12.1533 37.3085 37.7409
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k = 0.0000 0.0000 0.3000 ( 161 PWs) bands (ev):
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6.0906 10.8871 11.4838 11.4838 11.8225 12.2183 35.7814 35.7910
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k = 0.0000 0.0000 0.4000 ( 161 PWs) bands (ev):
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6.8875 10.6738 11.6829 11.6857 11.6857 12.3007 33.9678 33.9678
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k = 0.0000 0.0000 0.5000 ( 165 PWs) bands (ev):
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7.7949 10.4411 11.6388 11.9263 11.9263 12.3924 32.3402 32.3402
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k = 0.0000 0.0000 0.6000 ( 161 PWs) bands (ev):
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8.6213 10.2121 11.8889 12.1877 12.1877 12.4846 30.7573 30.9307
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k = 0.0000 0.0000 0.7000 ( 162 PWs) bands (ev):
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9.1059 10.0087 12.4441 12.4441 12.5686 12.6863 27.8393 29.7730
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k = 0.0000 0.0000 0.8000 ( 162 PWs) bands (ev):
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9.2555 9.8494 12.6353 12.6640 12.6640 13.9747 25.1926 28.9048
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k = 0.0000 0.0000 0.9000 ( 162 PWs) bands (ev):
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9.2689 9.7481 12.6782 12.8140 12.8140 15.3582 23.0583 28.3640
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k = 0.0000 0.0000 1.0000 ( 150 PWs) bands (ev):
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9.2633 9.7137 12.6932 12.8676 12.8676 16.0646 22.1106 28.1800
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k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
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4.9903 11.2080 11.2080 11.2080 12.0974 12.0974 38.8597 41.0135
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k = 0.0000 0.1000 0.1000 ( 169 PWs) bands (ev):
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5.2406 11.1489 11.2541 11.2662 12.0532 12.1048 37.2043 38.2095
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k = 0.0000 0.2000 0.2000 ( 163 PWs) bands (ev):
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5.9707 10.9967 11.3771 11.3866 11.9417 12.1782 33.7498 34.5133
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k = 0.0000 0.3000 0.3000 ( 160 PWs) bands (ev):
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7.1064 10.8156 11.3732 11.5888 11.8151 12.4638 30.4022 31.1644
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k = 0.0000 0.4000 0.4000 ( 154 PWs) bands (ev):
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8.4628 10.6866 11.1962 11.7348 11.8360 13.0689 27.3487 28.3099
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k = 0.0000 0.5000 0.5000 ( 164 PWs) bands (ev):
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9.6291 10.6834 10.9007 11.7496 12.0992 14.2092 24.5979 26.0261
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k = 0.0000 0.6000 0.6000 ( 166 PWs) bands (ev):
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10.1563 10.5439 10.8609 11.8801 12.3507 16.1982 22.1412 24.3520
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k = 0.0000 0.7000 0.7000 ( 170 PWs) bands (ev):
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10.0459 10.2403 11.2453 12.1093 12.5670 18.9501 19.9757 23.2592
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k = 0.0000 0.8000 0.8000 ( 170 PWs) bands (ev):
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9.6807 9.9879 11.8243 12.3806 12.7311 18.1241 22.0048 22.8476
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k = 0.0000 0.9000 0.9000 ( 162 PWs) bands (ev):
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9.3789 9.7871 12.4944 12.6052 12.8330 16.6915 22.1944 25.8673
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k = 0.0000 1.0000 1.0000 ( 150 PWs) bands (ev):
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9.2633 9.7137 12.6932 12.8676 12.8676 16.0646 22.1106 28.1800
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k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
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4.9903 11.2080 11.2080 11.2080 12.0974 12.0974 38.8597 41.0135
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k = 0.1000 0.1000 0.1000 ( 168 PWs) bands (ev):
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5.3643 11.1308 11.2779 11.2779 12.0733 12.0733 35.6746 39.3830
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k = 0.2000 0.2000 0.2000 ( 159 PWs) bands (ev):
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6.4308 10.9802 11.3824 11.3824 12.0984 12.0984 30.1329 38.8262
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k = 0.3000 0.3000 0.3000 ( 153 PWs) bands (ev):
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7.9094 11.0714 11.3348 11.3348 12.3248 12.3248 25.0872 38.0364
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k = 0.4000 0.4000 0.4000 ( 162 PWs) bands (ev):
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8.9155 11.2229 11.2229 12.1733 12.5974 12.5974 20.8520 37.3026
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k = 0.5000 0.5000 0.5000 ( 156 PWs) bands (ev):
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9.1170 11.1734 11.1734 12.7128 12.7128 13.4641 18.6450 37.0215
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Writing output data file cu.save/
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init_run : 0.14s CPU 0.15s WALL ( 1 calls)
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electrons : 0.43s 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 : 0.13s CPU 0.13s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.43s 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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newd : 0.00s CPU 0.01s 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 : 0.42s CPU 0.46s 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 : 0.15s CPU 0.20s WALL ( 539 calls)
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s_psi : 0.01s CPU 0.01s WALL ( 539 calls)
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cdiaghg : 0.00s CPU 0.01s WALL ( 105 calls)
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Called by h_psi:
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h_psi:pot : 0.15s CPU 0.20s WALL ( 539 calls)
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h_psi:calbec : 0.00s CPU 0.01s WALL ( 539 calls)
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vloc_psi : 0.15s CPU 0.17s WALL ( 539 calls)
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add_vuspsi : 0.00s CPU 0.01s WALL ( 539 calls)
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General routines
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calbec : 0.00s CPU 0.01s WALL ( 539 calls)
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fft : 0.00s CPU 0.00s WALL ( 6 calls)
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ffts : 0.00s CPU 0.00s WALL ( 1 calls)
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fftw : 0.12s CPU 0.15s WALL ( 6662 calls)
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interpolate : 0.00s CPU 0.00s WALL ( 1 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 : 0.00s CPU 0.02s WALL ( 6669 calls)
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fft_scatt_yz : 0.06s CPU 0.05s WALL ( 6669 calls)
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PWSCF : 1.08s CPU 1.15s WALL
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This run was terminated on: 12:41:58 26Jul2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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