mirror of https://gitlab.com/QEF/q-e.git
586 lines
22 KiB
Groff
586 lines
22 KiB
Groff
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 1:34
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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/2/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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Dynamical matrices for ( 4, 4, 4) uniform grid of q-points
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( 8q-points):
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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 = -0.2500000 0.2500000 -0.2500000
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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= 20
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000
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k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000
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k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000
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k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000
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k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
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k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
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k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000
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k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000
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k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000
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k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
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k( 11) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000
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k( 12) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
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k( 13) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1875000
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k( 14) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0000000
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k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000
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k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000
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k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000
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k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000
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k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000
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k( 20) = ( -0.5000000 0.5000000 0.5000000), 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/2/_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 = 11.0
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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 = 0.0000 0.5000 0.0000 ( 311 PWs) bands (ev):
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-6.1430 1.9396 3.7847 3.7847
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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 = 0.0000 0.5000 0.5000 ( 315 PWs) bands (ev):
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-5.5287 0.5005 2.1485 4.2663
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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 =-0.5000 0.5000-0.5000 ( 302 PWs) bands (ev):
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-5.4218 -0.6403 4.3483 4.3483
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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 =-0.5000 0.0000-0.5000 ( 315 PWs) bands (ev):
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-5.5287 0.5005 2.1485 4.2663
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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 = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
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-6.9797 5.1761 5.1761 5.1761
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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 =-1.0000 0.0000 0.0000 ( 302 PWs) bands (ev):
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-4.8217 -0.4470 2.9274 2.9274
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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 =-1.0000 0.5000-0.5000 ( 315 PWs) bands (ev):
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-5.5287 0.5005 2.1485 4.2663
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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 =-0.5000 0.0000-1.0000 ( 308 PWs) bands (ev):
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-4.7852 -0.0517 1.7949 2.1910
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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 = 0.0000 0.0000 0.5000 ( 311 PWs) bands (ev):
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-6.1430 1.9396 3.7847 3.7847
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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 =-0.5000 0.5000 0.5000 ( 302 PWs) bands (ev):
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-5.4218 -0.6403 4.3483 4.3483
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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 = ( -0.2500000 0.2500000 -0.2500000 )
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6 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= 20
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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_3v (3m) point group:
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Atomic displacements:
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There are 4 irreducible representations
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Representation 1 1 modes -A_1 L_1 To be done
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Representation 2 1 modes -A_1 L_1 To be done
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Representation 3 2 modes -E L_3 To be done
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Representation 4 2 modes -E L_3 To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 0.30s CPU 0.32s WALL
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 1 total cpu time : 0.3 secs av.it.: 6.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.084E-03
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iter # 2 total cpu time : 0.4 secs av.it.: 7.6
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thresh= 5.554E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.965E-02
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iter # 3 total cpu time : 0.4 secs av.it.: 6.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.334E-06
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iter # 4 total cpu time : 0.4 secs av.it.: 7.2
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thresh= 2.517E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.380E-07
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iter # 5 total cpu time : 0.4 secs av.it.: 7.6
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thresh= 3.714E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.454E-09
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iter # 6 total cpu time : 0.5 secs av.it.: 7.0
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thresh= 6.674E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.717E-10
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iter # 7 total cpu time : 0.5 secs av.it.: 7.2
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thresh= 2.172E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.731E-11
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iter # 8 total cpu time : 0.5 secs av.it.: 7.2
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thresh= 6.108E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.132E-13
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 mode # 2
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Self-consistent Calculation
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iter # 1 total cpu time : 0.6 secs av.it.: 5.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.514E-04
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iter # 2 total cpu time : 0.6 secs av.it.: 7.6
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thresh= 2.552E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.928E-03
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iter # 3 total cpu time : 0.6 secs av.it.: 6.2
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thresh= 7.699E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.208E-07
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iter # 4 total cpu time : 0.6 secs av.it.: 8.2
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thresh= 4.699E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.970E-09
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iter # 5 total cpu time : 0.7 secs av.it.: 8.1
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thresh= 8.348E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.212E-10
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iter # 6 total cpu time : 0.7 secs av.it.: 7.4
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thresh= 2.283E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.038E-09
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iter # 7 total cpu time : 0.7 secs av.it.: 6.9
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thresh= 3.223E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.551E-11
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iter # 8 total cpu time : 0.7 secs av.it.: 7.6
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thresh= 3.938E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.433E-13
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 3 modes # 3 4
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Self-consistent Calculation
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iter # 1 total cpu time : 0.8 secs av.it.: 5.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.311E-06
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iter # 2 total cpu time : 0.9 secs av.it.: 9.2
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thresh= 1.145E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.088E-08
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iter # 3 total cpu time : 0.9 secs av.it.: 9.2
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thresh= 3.015E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.906E-11
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iter # 4 total cpu time : 1.0 secs av.it.: 9.2
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thresh= 9.437E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.651E-12
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iter # 5 total cpu time : 1.0 secs av.it.: 9.0
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thresh= 1.285E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.874E-14
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 4 modes # 5 6
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Self-consistent Calculation
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iter # 1 total cpu time : 1.1 secs av.it.: 5.1
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.108E-07
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iter # 2 total cpu time : 1.1 secs av.it.: 9.4
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thresh= 3.328E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.511E-09
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iter # 3 total cpu time : 1.2 secs av.it.: 9.2
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thresh= 6.717E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.323E-10
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iter # 4 total cpu time : 1.3 secs av.it.: 9.1
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thresh= 1.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.943E-12
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iter # 5 total cpu time : 1.3 secs av.it.: 8.8
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thresh= 2.635E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.124E-15
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End of self-consistent calculation
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Convergence has been achieved
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Number of q in the star = 4
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List of q in the star:
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1 -0.250000000 0.250000000 -0.250000000
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2 0.250000000 -0.250000000 -0.250000000
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3 -0.250000000 -0.250000000 0.250000000
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4 0.250000000 0.250000000 0.250000000
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In addition there is the -q list:
|
|
1 0.250000000 -0.250000000 0.250000000
|
|
2 -0.250000000 0.250000000 0.250000000
|
|
3 0.250000000 0.250000000 -0.250000000
|
|
4 -0.250000000 -0.250000000 -0.250000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( -0.250000000 0.250000000 -0.250000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 1.761214 [THz] = 58.747782 [cm-1]
|
|
freq ( 2) = 1.761214 [THz] = 58.747782 [cm-1]
|
|
freq ( 3) = 4.534095 [THz] = 151.241127 [cm-1]
|
|
freq ( 4) = 11.004844 [THz] = 367.082097 [cm-1]
|
|
freq ( 5) = 11.004844 [THz] = 367.082097 [cm-1]
|
|
freq ( 6) = 12.136604 [THz] = 404.833529 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_3v (3m) point group:
|
|
|
|
freq ( 1 - 2) = 58.7 [cm-1] --> E L_3
|
|
freq ( 3 - 3) = 151.2 [cm-1] --> A_1 L_1
|
|
freq ( 4 - 5) = 367.1 [cm-1] --> E L_3
|
|
freq ( 6 - 6) = 404.8 [cm-1] --> A_1 L_1
|
|
|
|
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
electrons : 0.07s CPU 0.08s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.07s CPU 0.08s WALL ( 1 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 340 calls)
|
|
cegterg : 0.06s CPU 0.07s WALL ( 20 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.60s CPU 0.66s WALL ( 3613 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 220 calls)
|
|
cdiaghg : 0.01s CPU 0.01s WALL ( 240 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.59s CPU 0.65s WALL ( 3613 calls)
|
|
h_psi:calbec : 0.02s CPU 0.04s WALL ( 3613 calls)
|
|
vloc_psi : 0.56s CPU 0.58s WALL ( 3613 calls)
|
|
add_vuspsi : 0.01s CPU 0.03s WALL ( 3613 calls)
|
|
|
|
General routines
|
|
calbec : 0.05s CPU 0.07s WALL ( 7306 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 115 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 84 calls)
|
|
fftw : 0.58s CPU 0.59s WALL ( 31494 calls)
|
|
davcio : 0.02s CPU 0.01s WALL ( 1826 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.13s CPU 0.17s WALL ( 31693 calls)
|
|
|
|
PHONON : 1.22s CPU 1.33s 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:
|
|
dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
phqscf : 0.92s CPU 1.01s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 0.92s CPU 1.01s WALL ( 1 calls)
|
|
solve_linter : 0.91s CPU 1.00s WALL ( 4 calls)
|
|
drhodv : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
|
|
dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
phqscf : 0.92s CPU 1.01s WALL ( 1 calls)
|
|
solve_linter : 0.91s CPU 1.00s WALL ( 4 calls)
|
|
|
|
solve_linter : 0.91s CPU 1.00s WALL ( 4 calls)
|
|
dvqpsi_us : 0.01s CPU 0.02s WALL ( 60 calls)
|
|
ortho : 0.00s CPU 0.00s WALL ( 360 calls)
|
|
cgsolve : 0.67s CPU 0.74s WALL ( 360 calls)
|
|
incdrhoscf : 0.07s CPU 0.07s WALL ( 360 calls)
|
|
vpsifft : 0.04s CPU 0.06s WALL ( 300 calls)
|
|
dv_of_drho : 0.00s CPU 0.00s WALL ( 36 calls)
|
|
mix_pot : 0.00s CPU 0.01s WALL ( 26 calls)
|
|
psymdvscf : 0.07s CPU 0.06s WALL ( 26 calls)
|
|
|
|
dvqpsi_us : 0.01s CPU 0.02s WALL ( 60 calls)
|
|
dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 60 calls)
|
|
|
|
cgsolve : 0.67s CPU 0.74s WALL ( 360 calls)
|
|
ch_psi : 0.62s CPU 0.70s WALL ( 3353 calls)
|
|
|
|
ch_psi : 0.62s CPU 0.70s WALL ( 3353 calls)
|
|
h_psi : 0.60s CPU 0.66s WALL ( 3613 calls)
|
|
last : 0.05s CPU 0.08s WALL ( 3353 calls)
|
|
|
|
h_psi : 0.60s CPU 0.66s WALL ( 3613 calls)
|
|
add_vuspsi : 0.01s CPU 0.03s WALL ( 3613 calls)
|
|
|
|
incdrhoscf : 0.07s CPU 0.07s WALL ( 360 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 0.05s CPU 0.07s WALL ( 7306 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 115 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 84 calls)
|
|
fftw : 0.58s CPU 0.59s WALL ( 31494 calls)
|
|
davcio : 0.02s CPU 0.01s WALL ( 1826 calls)
|
|
write_rec : 0.02s CPU 0.03s WALL ( 30 calls)
|
|
|
|
|
|
PHONON : 1.22s CPU 1.33s WALL
|
|
|
|
|
|
This run was terminated on: 14: 1:35 7Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|