mirror of https://gitlab.com/QEF/q-e.git
483 lines
18 KiB
Groff
483 lines
18 KiB
Groff
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 1: 4
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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/4.3/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 4 to 4:
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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 = 0.0000000 0.5000000 0.0000000
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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 264
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Max 121 121 43 1224 1224 267
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Sum 241 241 85 2445 2445 531
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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= 24
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000
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k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000
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k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000
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k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000
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k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
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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) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000
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k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000
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k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000
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k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000
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k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000
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k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000
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k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
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k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000
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k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000
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k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000
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k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000
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k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000
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k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000
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k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000
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k( 22) = ( -0.2500000 1.2500000 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) = ( -0.2500000 -0.2500000 -0.2500000), 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/4.3/_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 0.1 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 = 0.2500 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 0.2500 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 0.7500 0.7500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.2500-0.2500-0.2500 ( 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 =-0.2500 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 0.7500-0.2500 ( 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 1.2500 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 = 0.2500-0.2500-0.2500 ( 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 = 0.7500 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 =-0.2500 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 0.2500-0.7500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.2500 0.7500-0.7500 ( 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 1.2500 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 =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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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 = ( 0.0000000 0.5000000 0.0000000 )
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4 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= 24
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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_2v (mm2) 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_1 D_1 S_1 Not done in this run
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Representation 2 1 modes -A_1 D_1 S_1 Not done in this run
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Representation 3 1 modes -B_1 D_3 S_3 To be done
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Representation 4 1 modes -B_1 D_3 S_3 Not done in this run
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Representation 5 1 modes -B_2 D_4 S_4 Not done in this run
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Representation 6 1 modes -B_2 D_4 S_4 Not done in this run
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Compute atoms: 2,
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PHONON : 0.28s CPU 0.29s WALL
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Representation # 3 mode # 3
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Self-consistent Calculation
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iter # 1 total cpu time : 0.3 secs av.it.: 5.7
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.766E-06
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iter # 2 total cpu time : 0.4 secs av.it.: 8.4
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thresh= 2.961E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.179E-06
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iter # 3 total cpu time : 0.4 secs av.it.: 8.2
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thresh= 1.086E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.850E-10
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iter # 4 total cpu time : 0.4 secs av.it.: 8.0
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thresh= 1.962E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.529E-11
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iter # 5 total cpu time : 0.5 secs av.it.: 8.2
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thresh= 3.910E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.647E-14
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End of self-consistent calculation
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Convergence has been achieved
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Not diagonalizing because representation 0 is not done
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init_run : 0.01s CPU 0.02s WALL ( 1 calls)
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electrons : 0.09s CPU 0.10s 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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Called by electrons:
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c_bands : 0.09s CPU 0.10s WALL ( 1 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.00s WALL ( 108 calls)
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cegterg : 0.09s CPU 0.08s WALL ( 24 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.16s CPU 0.16s WALL ( 875 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 280 calls)
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cdiaghg : 0.01s CPU 0.01s WALL ( 304 calls)
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Called by h_psi:
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h_psi:pot : 0.16s CPU 0.16s WALL ( 875 calls)
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h_psi:calbec : 0.01s CPU 0.01s WALL ( 875 calls)
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vloc_psi : 0.14s CPU 0.14s WALL ( 875 calls)
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add_vuspsi : 0.00s CPU 0.01s WALL ( 875 calls)
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General routines
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calbec : 0.02s CPU 0.02s WALL ( 1518 calls)
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fft : 0.00s CPU 0.00s WALL ( 21 calls)
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ffts : 0.00s CPU 0.00s WALL ( 18 calls)
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fftw : 0.11s CPU 0.14s WALL ( 7340 calls)
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davcio : 0.00s CPU 0.00s WALL ( 374 calls)
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Parallel routines
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fft_scatter : 0.03s CPU 0.04s WALL ( 7379 calls)
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PHONON : 0.42s CPU 0.46s WALL
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INITIALIZATION:
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phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
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phq_init : 0.02s CPU 0.01s WALL ( 1 calls)
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phq_init : 0.02s CPU 0.01s WALL ( 1 calls)
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init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
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init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls)
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DYNAMICAL MATRIX:
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phqscf : 0.14s CPU 0.17s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 0.14s CPU 0.17s WALL ( 1 calls)
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solve_linter : 0.14s CPU 0.16s WALL ( 1 calls)
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drhodv : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 0.14s CPU 0.17s WALL ( 1 calls)
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solve_linter : 0.14s CPU 0.16s WALL ( 1 calls)
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solve_linter : 0.14s CPU 0.16s WALL ( 1 calls)
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dvqpsi_us : 0.00s CPU 0.00s WALL ( 12 calls)
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ortho : 0.00s CPU 0.00s WALL ( 60 calls)
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cgsolve : 0.11s CPU 0.12s WALL ( 60 calls)
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incdrhoscf : 0.01s CPU 0.01s WALL ( 60 calls)
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vpsifft : 0.01s CPU 0.01s WALL ( 48 calls)
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dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls)
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mix_pot : 0.00s CPU 0.00s WALL ( 5 calls)
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psymdvscf : 0.00s CPU 0.01s WALL ( 5 calls)
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dvqpsi_us : 0.00s CPU 0.00s WALL ( 12 calls)
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dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 12 calls)
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cgsolve : 0.11s CPU 0.12s WALL ( 60 calls)
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|
ch_psi : 0.11s CPU 0.11s WALL ( 547 calls)
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|
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ch_psi : 0.11s CPU 0.11s WALL ( 547 calls)
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|
h_psi : 0.16s CPU 0.16s WALL ( 875 calls)
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|
last : 0.01s CPU 0.01s WALL ( 547 calls)
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|
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h_psi : 0.16s CPU 0.16s WALL ( 875 calls)
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|
add_vuspsi : 0.00s CPU 0.01s WALL ( 875 calls)
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|
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incdrhoscf : 0.01s CPU 0.01s WALL ( 60 calls)
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|
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General routines
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calbec : 0.02s CPU 0.02s WALL ( 1518 calls)
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fft : 0.00s CPU 0.00s WALL ( 21 calls)
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ffts : 0.00s CPU 0.00s WALL ( 18 calls)
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|
fftw : 0.11s CPU 0.14s WALL ( 7340 calls)
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|
davcio : 0.00s CPU 0.00s WALL ( 374 calls)
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|
write_rec : 0.00s CPU 0.01s WALL ( 6 calls)
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PHONON : 0.42s CPU 0.46s WALL
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This run was terminated on: 14: 1: 5 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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