mirror of https://gitlab.com/QEF/q-e.git
280 lines
11 KiB
Plaintext
280 lines
11 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:10:29
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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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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 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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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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/home/pietro/espresso-svn/tempdir/H2.save/
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============================================================
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| pseudopotential report for atomic species: 1 |
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| pseudo potential version 7 3 2 |
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------------------------------------------------------------
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| hydrogen PBE exchange-corr |
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| z = 1. zv( 1) = 1. exfact = 5.00000 |
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| ifpcor = 0 atomic energy = -0.91772 Ry |
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| index orbital occupation energy |
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| 1 100 1.00 -0.48 |
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| rinner = 0.5000 |
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| new generation scheme: |
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| nbeta = 1 kkbeta = 271 rcloc = 0.6000 |
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| ibeta l epsilon rcut |
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| 1 0 -0.48 0.80 |
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============================================================
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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 152 152 44 4138 4138 612
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Max 153 153 45 4141 4141 617
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Sum 305 305 89 8279 8279 1229
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bravais-lattice index = 6
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lattice parameter (alat) = 7.0000 a.u.
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unit-cell volume = 686.0000 (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 = 2.00
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number of Kohn-Sham states= 5
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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Exchange-correlation = PBE ( 1 4 3 4 0 0)
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celldm(1)= 7.000000 celldm(2)= 1.000000 celldm(3)= 1.000000
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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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 2.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 0.500000 )
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PseudoPot. # 1 for hy read from file:
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/home/pietro/espresso-svn/pseudo/H_US.van
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MD5 check sum: a9a9bfe98ff56cf4de197d71fc46bb44
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Pseudo is Ultrasoft, Zval = 1.0
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Generated by Vanderbilt code, v. 7.3.2
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Using radial grid of 399 points, 1 beta functions with:
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l(1) = 0
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Q(r) pseudized with 8 coefficients, rinner = 0.500
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atomic species valence mass pseudopotential
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H 1.00 1.00000 hy( 1.00)
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4 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 H tau( 1) = ( 0.3500000 0.3500000 0.8900000 )
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2 H tau( 2) = ( 0.3500000 0.3500000 1.1100000 )
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number of k points= 21 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0952381
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k( 2) = ( 0.0000000 0.0000000 0.0125000), wk = 0.0952381
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k( 3) = ( 0.0000000 0.0000000 0.0250000), wk = 0.0952381
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k( 4) = ( 0.0000000 0.0000000 0.0375000), wk = 0.0952381
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k( 5) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0952381
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k( 6) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0952381
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k( 7) = ( 0.0000000 0.0000000 0.0750000), wk = 0.0952381
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k( 8) = ( 0.0000000 0.0000000 0.0875000), wk = 0.0952381
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k( 9) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0952381
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k( 10) = ( 0.0000000 0.0000000 0.1125000), wk = 0.0952381
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k( 11) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0952381
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k( 12) = ( 0.0000000 0.0000000 0.1375000), wk = 0.0952381
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k( 13) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0952381
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k( 14) = ( 0.0000000 0.0000000 0.1625000), wk = 0.0952381
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k( 15) = ( 0.0000000 0.0000000 0.1750000), wk = 0.0952381
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k( 16) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0952381
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k( 17) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0952381
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k( 18) = ( 0.0000000 0.0000000 0.2125000), wk = 0.0952381
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k( 19) = ( 0.0000000 0.0000000 0.2250000), wk = 0.0952381
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k( 20) = ( 0.0000000 0.0000000 0.2375000), wk = 0.0952381
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k( 21) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0952381
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Dense grid: 8279 G-vectors FFT dimensions: ( 20, 20, 40)
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Estimated max dynamical RAM per process > 1.46MB
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Estimated total allocated dynamical RAM > 2.91MB
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/H2.save/charge-density.dat
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negative rho (up, down): 5.691E-03 0.000E+00
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Starting wfc are 2 randomized atomic wfcs + 3 random wfc
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 5.00E-08, avg # of iterations = 13.9
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total cpu time spent up to now is 0.3 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 983 PWs) bands (ev):
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-10.1901 -0.7290 -0.5583 2.8248 5.7681
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k = 0.0000 0.0000 0.0125 ( 983 PWs) bands (ev):
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-10.1901 -0.7558 -0.5286 2.8224 5.7623
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k = 0.0000 0.0000 0.0250 ( 988 PWs) bands (ev):
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-10.1907 -0.8105 -0.4655 2.8152 5.7450
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k = 0.0000 0.0000 0.0375 ( 992 PWs) bands (ev):
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-10.1907 -0.8710 -0.3910 2.8033 5.7172
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k = 0.0000 0.0000 0.0500 ( 1000 PWs) bands (ev):
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-10.1917 -0.9316 -0.3109 2.7864 5.6804
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k = 0.0000 0.0000 0.0625 ( 1008 PWs) bands (ev):
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-10.1921 -0.9900 -0.2275 2.7648 5.6364
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k = 0.0000 0.0000 0.0750 ( 1004 PWs) bands (ev):
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-10.1915 -1.0458 -0.1416 2.7386 5.5872
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k = 0.0000 0.0000 0.0875 ( 1004 PWs) bands (ev):
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-10.1914 -1.0984 -0.0540 2.7076 5.5344
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k = 0.0000 0.0000 0.1000 ( 1004 PWs) bands (ev):
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-10.1914 -1.1476 0.0347 2.6720 5.4800
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k = 0.0000 0.0000 0.1125 ( 996 PWs) bands (ev):
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-10.1908 -1.1932 0.1242 2.6321 5.4256
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k = 0.0000 0.0000 0.1250 ( 1000 PWs) bands (ev):
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-10.1913 -1.2353 0.2134 2.5880 5.3723
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k = 0.0000 0.0000 0.1375 ( 1000 PWs) bands (ev):
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-10.1913 -1.2735 0.3019 2.5406 5.3216
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k = 0.0000 0.0000 0.1500 ( 1008 PWs) bands (ev):
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-10.1920 -1.3079 0.3884 2.4905 5.2744
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k = 0.0000 0.0000 0.1625 ( 1008 PWs) bands (ev):
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-10.1919 -1.3384 0.4722 2.4389 5.2315
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k = 0.0000 0.0000 0.1750 ( 1008 PWs) bands (ev):
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-10.1918 -1.3649 0.5517 2.3871 5.1935
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k = 0.0000 0.0000 0.1875 ( 1008 PWs) bands (ev):
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-10.1918 -1.3874 0.6252 2.3368 5.1608
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k = 0.0000 0.0000 0.2000 ( 1000 PWs) bands (ev):
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-10.1916 -1.4057 0.6907 2.2903 5.1338
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k = 0.0000 0.0000 0.2125 ( 1008 PWs) bands (ev):
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-10.1917 -1.4201 0.7457 2.2497 5.1125
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k = 0.0000 0.0000 0.2250 ( 1012 PWs) bands (ev):
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-10.1922 -1.4305 0.7875 2.2179 5.0973
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k = 0.0000 0.0000 0.2375 ( 1012 PWs) bands (ev):
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-10.1922 -1.4366 0.8138 2.1977 5.0881
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k = 0.0000 0.0000 0.2500 ( 1012 PWs) bands (ev):
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-10.1922 -1.4387 0.8228 2.1907 5.0851
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Writing output data file H2.save
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init_run : 0.02s CPU 0.03s WALL ( 1 calls)
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electrons : 0.19s CPU 0.20s 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 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.19s CPU 0.20s 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 0.00s WALL ( 1 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 21 calls)
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cegterg : 0.17s CPU 0.19s WALL ( 21 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.11s CPU 0.11s WALL ( 333 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 333 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 291 calls)
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cdiaghg : 0.02s CPU 0.02s WALL ( 312 calls)
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Called by h_psi:
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h_psi:pot : 0.11s CPU 0.11s WALL ( 333 calls)
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 333 calls)
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vloc_psi : 0.10s CPU 0.11s WALL ( 333 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 333 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 333 calls)
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fft : 0.00s CPU 0.00s WALL ( 11 calls)
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fftw : 0.10s CPU 0.09s WALL ( 2306 calls)
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davcio : 0.00s CPU 0.00s WALL ( 21 calls)
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Parallel routines
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fft_scatter : 0.02s CPU 0.02s WALL ( 2317 calls)
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PWSCF : 0.31s CPU 0.33s WALL
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This run was terminated on: 10:10:30 8Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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