mirror of https://gitlab.com/QEF/q-e.git
274 lines
11 KiB
Plaintext
274 lines
11 KiB
Plaintext
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Program PWSCF v.6.3 starts on 14Dec2018 at 14: 0: 7
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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 & OpenMP), running on 64 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 16
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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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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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/marconi_scratch/userexternal/pumari00/tmp/ag.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 107 107 40 1454 1454 340
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Max 109 109 41 1455 1455 342
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Sum 433 433 163 5817 5817 1363
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bravais-lattice index = 2
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lattice parameter (alat) = 7.8500 a.u.
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unit-cell volume = 120.9342 (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 = 19.00
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number of Kohn-Sham states= 20
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kinetic-energy cutoff = 50.0000 Ry
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charge density cutoff = 200.0000 Ry
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Exchange-correlation = PBE ( 1 4 3 4 0 0)
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celldm(1)= 7.850000 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 Ag read from file:
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/marconi/home/userexternal/pumari00/QE_LAST/develop/GWW/examples/example04/Ag_ONCV_PBE-1.0.upf
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MD5 check sum: 1729d99cb13f85829ebd93c2bd5b61b4
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Pseudo is Norm-conserving, Zval = 19.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 602 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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atomic species valence mass pseudopotential
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Ag 19.00 196.96657 Ag( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 Ag tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 15 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1333333
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k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1333333
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k( 3) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1333333
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k( 4) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1333333
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k( 5) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1333333
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k( 6) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1333333
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k( 7) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1333333
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k( 8) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1333333
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k( 9) = ( -1.0000000 1.0000000 -1.0000000), wk = 0.1333333
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k( 10) = ( 1.0000000 1.0000000 1.0000000), wk = 0.1333333
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k( 11) = ( -1.0000000 -1.0000000 1.0000000), wk = 0.1333333
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k( 12) = ( 0.0000000 0.0000000 2.0000000), wk = 0.1333333
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k( 13) = ( -2.0000000 0.0000000 0.0000000), wk = 0.1333333
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k( 14) = ( 0.0000000 2.0000000 0.0000000), wk = 0.1333333
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k( 15) = ( -1.0000000 1.0000000 1.0000000), wk = 0.1333333
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Dense grid: 5817 G-vectors FFT dimensions: ( 25, 25, 25)
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Estimated max dynamical RAM per process > 2.14 MB
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Estimated total dynamical RAM > 8.54 MB
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The potential is recalculated from file :
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/marconi_scratch/userexternal/pumari00/tmp/ag.save/charge-density
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Starting wfcs are random
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Band Structure Calculation
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CG style diagonalization
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ethr = 5.26E-15, avg # of iterations = 35.1
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total cpu time spent up to now is 35.3 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 725 PWs) bands (ev):
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-75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983
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13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537
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41.3537 41.3537 45.3358 45.3358
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k =-0.5000 0.5000-0.5000 ( 718 PWs) bands (ev):
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-75.1219 -38.6441 -38.5316 -38.5316 10.7395 12.1807 12.1807 13.8725
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13.8725 16.5743 20.1702 32.1603 34.3074 34.3074 38.8599 38.8599
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41.8985 49.1224 49.1224 50.7325
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k = 0.5000 0.5000 0.5000 ( 718 PWs) bands (ev):
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-75.1219 -38.6441 -38.5316 -38.5316 10.7395 12.1807 12.1807 13.8725
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13.8725 16.5743 20.1702 32.1603 34.3074 34.3074 38.8599 38.8599
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41.8985 49.1224 49.1224 50.7325
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k = 0.0000 1.0000 0.0000 ( 740 PWs) bands (ev):
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-75.1175 -38.6379 -38.5627 -38.5627 10.7066 10.8272 13.8431 14.0614
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14.0614 18.4977 23.1957 27.3138 27.3138 33.3527 33.4346 46.4777
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50.6767 52.3287 52.3287 53.9354
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k =-0.5000-0.5000 0.5000 ( 718 PWs) bands (ev):
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-75.1219 -38.6441 -38.5316 -38.5316 10.7395 12.1807 12.1807 13.8725
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13.8725 16.5743 20.1702 32.1603 34.3074 34.3074 38.8599 38.8599
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41.8985 49.1224 49.1224 50.7325
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k =-1.0000 0.0000 0.0000 ( 740 PWs) bands (ev):
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-75.1175 -38.6379 -38.5627 -38.5627 10.7066 10.8272 13.8431 14.0614
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14.0614 18.4977 23.1957 27.3138 27.3138 33.3527 33.4346 46.4777
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50.6767 52.3287 52.3287 53.9354
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k = 0.0000 0.0000 1.0000 ( 740 PWs) bands (ev):
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-75.1175 -38.6379 -38.5627 -38.5627 10.7066 10.8272 13.8431 14.0614
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14.0614 18.4977 23.1957 27.3138 27.3138 33.3527 33.4346 46.4777
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50.6767 52.3287 52.3287 53.9354
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k =-0.5000 0.5000 0.5000 ( 718 PWs) bands (ev):
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-75.1219 -38.6441 -38.5316 -38.5316 10.7395 12.1807 12.1807 13.8725
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13.8725 16.5743 20.1702 32.1603 34.3074 34.3074 38.8599 38.8599
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41.8985 49.1224 49.1224 50.7325
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k =-1.0000 1.0000-1.0000 ( 725 PWs) bands (ev):
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-75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983
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13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537
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41.3537 41.3537 45.3358 45.3358
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k = 1.0000 1.0000 1.0000 ( 725 PWs) bands (ev):
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-75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983
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13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537
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41.3537 41.3537 45.3358 45.3358
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k =-1.0000-1.0000 1.0000 ( 725 PWs) bands (ev):
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-75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983
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13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537
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41.3537 41.3537 45.3358 45.3358
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k = 0.0000 0.0000 2.0000 ( 725 PWs) bands (ev):
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-75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983
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13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537
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41.3537 41.3537 45.3358 45.3358
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k =-2.0000 0.0000 0.0000 ( 725 PWs) bands (ev):
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-75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983
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13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537
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41.3537 41.3537 45.3358 45.3358
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k = 0.0000 2.0000 0.0000 ( 725 PWs) bands (ev):
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-75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983
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13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537
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41.3537 41.3537 45.3358 45.3358
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k =-1.0000 1.0000 1.0000 ( 725 PWs) bands (ev):
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-75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983
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13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537
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41.3537 41.3537 45.3358 45.3358
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the Fermi energy is 14.2027 ev
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Writing output data file ag.save/
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init_run : 3.84s CPU 0.31s WALL ( 1 calls)
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electrons : 487.97s CPU 34.44s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.03s CPU 0.00s WALL ( 1 calls)
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potinit : 1.64s CPU 0.13s WALL ( 1 calls)
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hinit0 : 2.17s CPU 0.17s WALL ( 1 calls)
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Called by electrons:
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c_bands : 487.89s CPU 34.44s WALL ( 1 calls)
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v_of_rho : 0.16s CPU 0.01s WALL ( 1 calls)
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Called by c_bands:
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init_us_2 : 0.14s CPU 0.01s WALL ( 15 calls)
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ccgdiagg : 471.88s CPU 33.21s WALL ( 39 calls)
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wfcrot : 15.10s CPU 1.16s WALL ( 39 calls)
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Called by sum_band:
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Called by *cgdiagg:
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h_psi : 273.90s CPU 18.68s WALL ( 9794 calls)
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cdiaghg : 0.96s CPU 0.23s WALL ( 39 calls)
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Called by h_psi:
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h_psi:pot : 256.80s CPU 17.47s WALL ( 9794 calls)
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h_psi:calbec : 39.48s CPU 3.01s WALL ( 9794 calls)
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vloc_psi : 179.22s CPU 11.70s WALL ( 9794 calls)
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add_vuspsi : 13.91s CPU 1.06s WALL ( 9794 calls)
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hs_1psi : 310.21s CPU 21.37s WALL ( 9755 calls)
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s_1psi : 63.59s CPU 4.56s WALL ( 9755 calls)
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General routines
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calbec : 54.71s CPU 4.06s WALL ( 19549 calls)
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fft : 1.62s CPU 0.12s WALL ( 10 calls)
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fftw : 151.32s CPU 9.79s WALL ( 21070 calls)
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davcio : 0.29s CPU 0.02s WALL ( 30 calls)
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Parallel routines
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fft_scatt_xy : 19.52s CPU 1.26s WALL ( 21080 calls)
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fft_scatt_yz : 48.42s CPU 3.18s WALL ( 21080 calls)
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PWSCF : 8m17.01s CPU 35.69s WALL
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This run was terminated on: 14: 0:42 14Dec2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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