mirror of https://gitlab.com/QEF/q-e.git
495 lines
18 KiB
Groff
495 lines
18 KiB
Groff
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 1:43
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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/7/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 = 0.0000000 -1.0000000 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 45 1221 1221 304
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Max 121 121 46 1224 1224 305
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Sum 241 241 91 2445 2445 609
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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= 6
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
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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 = 1.0000000
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k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000
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k( 5) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.5000000
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k( 6) = ( 0.2500000 -1.7500000 -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/7/_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 0.0 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 = 0.2500-0.7500-0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.2500-1.7500-0.2500 ( 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 -1.0000000 0.0000000 )
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9 Sym.Ops. (with 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= 6
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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, D_2d (-42m) 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 X_1 W_1 To be done
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Representation 2 1 modes -B_2 X_3 W_2 To be done
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Representation 3 2 modes -E X_5 W_3 To be done
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Representation 4 2 modes -E X_5 W_3 To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 0.24s CPU 0.26s 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.: 6.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.534E-04
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iter # 2 total cpu time : 0.3 secs av.it.: 8.7
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thresh= 1.238E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.475E-04
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iter # 3 total cpu time : 0.3 secs av.it.: 8.3
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thresh= 1.573E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.934E-09
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iter # 4 total cpu time : 0.3 secs av.it.: 8.7
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thresh= 5.417E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-10
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iter # 5 total cpu time : 0.3 secs av.it.: 8.3
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thresh= 1.107E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.510E-12
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iter # 6 total cpu time : 0.3 secs av.it.: 8.3
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thresh= 2.551E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.576E-15
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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 : 0.3 secs av.it.: 5.7
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.353E-05
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iter # 2 total cpu time : 0.4 secs av.it.: 8.7
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thresh= 3.678E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.591E-06
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iter # 3 total cpu time : 0.4 secs av.it.: 8.3
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thresh= 2.755E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.765E-08
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iter # 4 total cpu time : 0.4 secs av.it.: 8.3
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thresh= 1.329E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.752E-10
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iter # 5 total cpu time : 0.4 secs av.it.: 8.0
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thresh= 1.324E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.474E-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 : 0.4 secs av.it.: 6.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.671E-06
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iter # 2 total cpu time : 0.4 secs av.it.: 9.5
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thresh= 1.916E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.374E-07
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iter # 3 total cpu time : 0.5 secs av.it.: 9.3
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thresh= 9.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.063E-10
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iter # 4 total cpu time : 0.5 secs av.it.: 9.3
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thresh= 1.031E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.043E-12
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iter # 5 total cpu time : 0.5 secs av.it.: 9.2
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thresh= 1.429E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.093E-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 : 0.5 secs av.it.: 5.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.813E-07
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iter # 2 total cpu time : 0.6 secs av.it.: 9.5
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thresh= 7.624E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.262E-07
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iter # 3 total cpu time : 0.6 secs av.it.: 9.3
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thresh= 3.552E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.822E-10
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iter # 4 total cpu time : 0.6 secs av.it.: 9.2
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thresh= 1.350E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.772E-12
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iter # 5 total cpu time : 0.6 secs av.it.: 9.3
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thresh= 1.331E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.733E-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 = 3
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List of q in the star:
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1 0.000000000 -1.000000000 0.000000000
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2 0.000000000 0.000000000 -1.000000000
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3 -1.000000000 0.000000000 0.000000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 -1.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 2.844807 [THz] = 94.892546 [cm-1]
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freq ( 2) = 2.844807 [THz] = 94.892546 [cm-1]
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freq ( 3) = 6.564952 [THz] = 218.983219 [cm-1]
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freq ( 4) = 10.442928 [THz] = 348.338568 [cm-1]
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freq ( 5) = 10.442928 [THz] = 348.338568 [cm-1]
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freq ( 6) = 12.210622 [THz] = 407.302500 [cm-1]
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**************************************************************************
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Mode symmetry, D_2d (-42m) point group:
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freq ( 1 - 2) = 94.9 [cm-1] --> E X_5 W_3
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freq ( 3 - 3) = 219.0 [cm-1] --> A_1 X_1 W_1
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freq ( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3
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freq ( 6 - 6) = 407.3 [cm-1] --> B_2 X_3 W_2
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init_run : 0.02s CPU 0.02s WALL ( 1 calls)
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electrons : 0.02s CPU 0.03s 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 : 0.02s CPU 0.03s 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 : 0.00s CPU 0.00s WALL ( 87 calls)
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cegterg : 0.02s CPU 0.02s WALL ( 6 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 0.19s WALL ( 965 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 70 calls)
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cdiaghg : 0.00s CPU 0.00s WALL ( 76 calls)
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Called by h_psi:
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h_psi:pot : 0.16s CPU 0.19s WALL ( 965 calls)
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h_psi:calbec : 0.00s CPU 0.01s WALL ( 965 calls)
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vloc_psi : 0.14s CPU 0.17s WALL ( 965 calls)
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add_vuspsi : 0.01s CPU 0.01s WALL ( 965 calls)
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General routines
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calbec : 0.02s CPU 0.02s WALL ( 1950 calls)
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fft : 0.00s CPU 0.00s WALL ( 100 calls)
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ffts : 0.00s CPU 0.00s WALL ( 42 calls)
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fftw : 0.13s CPU 0.17s WALL ( 8606 calls)
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davcio : 0.01s CPU 0.01s WALL ( 536 calls)
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Parallel routines
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fft_scatter : 0.05s CPU 0.06s WALL ( 8748 calls)
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PHONON : 0.56s CPU 0.63s 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 0.02s WALL ( 1 calls)
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phq_init : 0.02s CPU 0.02s 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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dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls)
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phqscf : 0.32s CPU 0.37s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 0.32s CPU 0.37s WALL ( 1 calls)
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solve_linter : 0.31s CPU 0.36s WALL ( 4 calls)
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drhodv : 0.00s CPU 0.00s WALL ( 4 calls)
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dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls)
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dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls)
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d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
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dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls)
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phqscf : 0.32s CPU 0.37s WALL ( 1 calls)
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solve_linter : 0.31s CPU 0.36s WALL ( 4 calls)
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solve_linter : 0.31s CPU 0.36s WALL ( 4 calls)
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|
dvqpsi_us : 0.00s CPU 0.00s WALL ( 18 calls)
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|
ortho : 0.00s CPU 0.00s WALL ( 93 calls)
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|
cgsolve : 0.19s CPU 0.21s WALL ( 93 calls)
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|
incdrhoscf : 0.01s CPU 0.02s WALL ( 93 calls)
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|
vpsifft : 0.00s CPU 0.02s WALL ( 75 calls)
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|
dv_of_drho : 0.00s CPU 0.00s WALL ( 31 calls)
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|
mix_pot : 0.01s CPU 0.01s WALL ( 21 calls)
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|
psymdvscf : 0.08s CPU 0.07s WALL ( 21 calls)
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|
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|
dvqpsi_us : 0.00s CPU 0.00s WALL ( 18 calls)
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|
dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 18 calls)
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|
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|
cgsolve : 0.19s CPU 0.21s WALL ( 93 calls)
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|
ch_psi : 0.18s CPU 0.20s WALL ( 883 calls)
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|
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|
ch_psi : 0.18s CPU 0.20s WALL ( 883 calls)
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|
h_psi : 0.16s CPU 0.19s WALL ( 965 calls)
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|
last : 0.03s CPU 0.02s WALL ( 883 calls)
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|
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|
h_psi : 0.16s CPU 0.19s WALL ( 965 calls)
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|
add_vuspsi : 0.01s CPU 0.01s WALL ( 965 calls)
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|
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|
incdrhoscf : 0.01s CPU 0.02s WALL ( 93 calls)
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|
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|
|
General routines
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|
calbec : 0.02s CPU 0.02s WALL ( 1950 calls)
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|
fft : 0.00s CPU 0.00s WALL ( 100 calls)
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|
ffts : 0.00s CPU 0.00s WALL ( 42 calls)
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|
fftw : 0.13s CPU 0.17s WALL ( 8606 calls)
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|
davcio : 0.01s CPU 0.01s WALL ( 536 calls)
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|
write_rec : 0.02s CPU 0.02s WALL ( 25 calls)
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|
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|
PHONON : 0.56s CPU 0.63s WALL
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|
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|
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This run was terminated on: 14: 1:44 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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