mirror of https://gitlab.com/QEF/q-e.git
533 lines
19 KiB
Groff
533 lines
19 KiB
Groff
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:28:22
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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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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/6.4/alas.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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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 120 120 42 1221 1221 229
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Max 121 121 43 1224 1224 230
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Sum 241 241 85 2445 2445 459
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1 / 8 q-points for this run, from 6 to 6:
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N xq(1) xq(2) xq(3)
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1 0.000000000 0.000000000 0.000000000
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2 -0.250000000 0.250000000 -0.250000000
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3 0.500000000 -0.500000000 0.500000000
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4 0.000000000 0.500000000 0.000000000
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5 0.750000000 -0.250000000 0.750000000
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6 0.500000000 0.000000000 0.500000000
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7 0.000000000 -1.000000000 0.000000000
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8 -0.500000000 -1.000000000 0.000000000
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Calculation of q = 0.5000000 0.0000000 0.5000000
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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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 120 120 42 1221 1221 267
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Max 121 121 43 1224 1224 270
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Sum 241 241 85 2445 2445 537
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bravais-lattice index = 2
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lattice parameter (alat) = 10.5000 a.u.
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unit-cell volume = 289.4062 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 16.0000 Ry
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charge density cutoff = 64.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 10.500000 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 Al read from file:
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/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for As read from file:
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/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
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MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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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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Al 3.00 26.98000 Al( 1.00)
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As 5.00 74.92000 As( 1.00)
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24 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 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 40
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000
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k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000
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k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000
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k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000
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k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
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k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000
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k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
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k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000
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k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000
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k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000
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k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000
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k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
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k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000
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k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000
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k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000
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k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000
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k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000
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k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000
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k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000
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k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000
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k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000
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k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000
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k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000
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k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000
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k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000
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k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000
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k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000
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k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
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k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000
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k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000
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k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000
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k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000
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k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000
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k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000
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k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000
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k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000
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k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000
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k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000
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k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000
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k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000
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Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
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Estimated max dynamical RAM per process > 0.51MB
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Estimated total allocated dynamical RAM > 1.02MB
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/6.4/_ph0/alas.save/charge-density.dat
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Starting wfc are 8 atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-10, avg # of iterations = 11.7
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total cpu time spent up to now is 0.2 secs
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End of band structure calculation
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k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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k = 0.7500 0.2500 0.7500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.7500 0.2500 1.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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k = 0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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k = 0.7500-0.2500 0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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k = 0.7500 0.2500 0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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k = 0.7500-0.2500 0.7500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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k = 0.2500-0.2500-0.7500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.7500-0.2500-0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.7500 0.7500 0.7500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.2500-0.7500-0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.7500-0.7500 0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.7500-0.2500-0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 1.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.7500 0.2500-0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.7500-0.2500 1.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.2500 0.2500 1.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.2500 0.7500 0.7500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.7500-0.7500 0.7500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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highest occupied level (ev): 4.6970
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Writing output data file alas.save
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bravais-lattice index = 2
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lattice parameter (alat) = 10.5000 a.u.
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unit-cell volume = 289.4062 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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kinetic-energy cut-off = 16.0000 Ry
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charge density cut-off = 64.0000 Ry
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convergence threshold = 1.0E-12
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (alat units)
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1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( 0.5000000 0.0000000 0.5000000 )
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2 Sym.Ops. (no q -> -q+G )
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G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
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number of k points= 40
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PseudoPot. # 1 for Al read from file:
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/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for As read from file:
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/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
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MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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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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Mode symmetry, C_s (m) point group:
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Atomic displacements:
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There are 6 irreducible representations
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Representation 1 1 modes -A' Not done in this run
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Representation 2 1 modes -A' Not done in this run
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Representation 3 1 modes -A' Not done in this run
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Representation 4 1 modes -A' To be done
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Representation 5 1 modes -A'' Not done in this run
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Representation 6 1 modes -A'' Not done in this run
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Compute atoms: 1,
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PHONON : 0.36s CPU 0.37s WALL
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Representation # 4 mode # 4
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Self-consistent Calculation
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iter # 1 total cpu time : 0.4 secs av.it.: 5.7
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.899E-05
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iter # 2 total cpu time : 0.5 secs av.it.: 8.5
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thresh= 8.306E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.234E-04
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iter # 3 total cpu time : 0.5 secs av.it.: 7.5
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thresh= 1.495E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.088E-07
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iter # 4 total cpu time : 0.6 secs av.it.: 8.2
|
|
thresh= 7.133E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.284E-09
|
|
|
|
iter # 5 total cpu time : 0.6 secs av.it.: 8.0
|
|
thresh= 6.545E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.948E-11
|
|
|
|
Maximum CPU time exceeded
|
|
|
|
max_seconds = 0.50
|
|
elapsed seconds = 0.53
|
|
|
|
PHONON : 0.60s CPU 0.62s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
phq_init : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
|
|
phq_init : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
phqscf : 0.24s CPU 0.26s WALL ( 1 calls)
|
|
|
|
phqscf : 0.24s CPU 0.26s WALL ( 2 calls)
|
|
solve_linter : 0.24s CPU 0.26s WALL ( 1 calls)
|
|
|
|
|
|
|
|
phqscf : 0.24s CPU 0.26s WALL ( 3 calls)
|
|
solve_linter : 0.24s CPU 0.26s WALL ( 2 calls)
|
|
|
|
solve_linter : 0.24s CPU 0.26s WALL ( 3 calls)
|
|
dvqpsi_us : 0.00s CPU 0.01s WALL ( 20 calls)
|
|
ortho : 0.00s CPU 0.00s WALL ( 100 calls)
|
|
cgsolve : 0.19s CPU 0.20s WALL ( 100 calls)
|
|
incdrhoscf : 0.02s CPU 0.02s WALL ( 100 calls)
|
|
vpsifft : 0.02s CPU 0.02s WALL ( 80 calls)
|
|
dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
mix_pot : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
psymdvscf : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
|
|
dvqpsi_us : 0.00s CPU 0.01s WALL ( 20 calls)
|
|
dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls)
|
|
|
|
cgsolve : 0.19s CPU 0.20s WALL ( 100 calls)
|
|
ch_psi : 0.18s CPU 0.19s WALL ( 884 calls)
|
|
|
|
ch_psi : 0.18s CPU 0.19s WALL ( 884 calls)
|
|
h_psi : 0.25s CPU 0.27s WALL ( 1432 calls)
|
|
last : 0.02s CPU 0.02s WALL ( 884 calls)
|
|
|
|
h_psi : 0.25s CPU 0.27s WALL ( 1432 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 1432 calls)
|
|
|
|
incdrhoscf : 0.02s CPU 0.02s WALL ( 100 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 0.02s CPU 0.02s WALL ( 2396 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 21 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 20 calls)
|
|
fftw : 0.24s CPU 0.23s WALL ( 12132 calls)
|
|
davcio : 0.01s CPU 0.00s WALL ( 598 calls)
|
|
write_rec : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
|
|
|
|
PHONON : 0.60s CPU 0.62s WALL
|
|
|
|
|
|
This run was terminated on: 14:28:23 7Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|
|
-------------------------------------------------------
|
|
Primary job terminated normally, but 1 process returned
|
|
a non-zero exit code.. Per user-direction, the job has been aborted.
|
|
-------------------------------------------------------
|
|
--------------------------------------------------------------------------
|
|
mpirun detected that one or more processes exited with non-zero status, thus causing
|
|
the job to be terminated. The first process to do so was:
|
|
|
|
Process name: [[36718,1],1]
|
|
Exit code: 1
|
|
--------------------------------------------------------------------------
|