mirror of https://gitlab.com/QEF/q-e.git
762 lines
28 KiB
Groff
762 lines
28 KiB
Groff
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 1:38
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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/5/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 = 0.7500000 -0.2500000 0.7500000
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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 48 1221 1221 322
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Max 121 121 49 1224 1224 323
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Sum 241 241 97 2445 2445 645
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bravais-lattice index = 2
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lattice parameter (alat) = 10.5000 a.u.
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unit-cell volume = 289.4062 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 16.0000 Ry
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charge density cutoff = 64.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Al read from file:
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/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for As read from file:
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/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
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MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 525 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Al 3.00 26.98000 Al( 1.00)
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As 5.00 74.92000 As( 1.00)
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24 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 40
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000
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k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000
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k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000
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k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000
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k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000
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k( 6) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000
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k( 7) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
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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) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
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k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000
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k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000
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k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000
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k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000
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k( 15) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000
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k( 16) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000
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k( 17) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000
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k( 18) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
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k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000
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k( 20) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000
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k( 21) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000
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k( 22) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000
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k( 23) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1250000
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k( 24) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000
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k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000
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k( 26) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000
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k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000
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k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000
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k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000
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k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
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k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000
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k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000
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k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000
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k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000
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k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000
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k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000
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k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000
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k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000
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k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000
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k( 40) = ( 1.0000000 -1.0000000 1.0000000), 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/5/_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 0.2 secs
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End of band structure calculation
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k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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k = 1.0000 0.0000 1.0000 ( 302 PWs) bands (ev):
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-4.8217 -0.4470 2.9274 2.9274
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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 = 1.0000 0.0000 1.5000 ( 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 0.2500 ( 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 1.0000 ( 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 0.0000 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 = 0.5000-0.5000 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 = 1.0000 0.0000 0.5000 ( 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 0.2500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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k = 1.0000-0.5000 1.0000 ( 311 PWs) bands (ev):
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-6.1430 1.9396 3.7847 3.7847
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k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.5000-1.0000 1.0000 ( 311 PWs) bands (ev):
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-6.1430 1.9396 3.7847 3.7847
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k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.5000 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 0.7500 ( 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 1.5000 ( 302 PWs) bands (ev):
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-5.4218 -0.6403 4.3483 4.3483
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k = 0.2500-0.2500-0.7500 ( 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 0.0000 ( 308 PWs) bands (ev):
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-4.7852 -0.0517 1.7949 2.1910
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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 = 0.0000 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 0.7500 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 1.0000 ( 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 = 0.5000-0.5000 0.0000 ( 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 = 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 = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 1.0000-0.5000 1.5000 ( 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 1.5000 ( 315 PWs) bands (ev):
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-5.5287 0.5005 2.1485 4.2663
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k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.5000 0.5000 1.0000 ( 315 PWs) bands (ev):
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-5.5287 0.5005 2.1485 4.2663
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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 = 0.5000-1.0000 0.5000 ( 315 PWs) bands (ev):
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-5.5287 0.5005 2.1485 4.2663
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k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 1.0000-1.0000 1.0000 ( 331 PWs) bands (ev):
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-6.9797 5.1761 5.1761 5.1761
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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 = ( 0.7500000 -0.2500000 0.7500000 )
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2 Sym.Ops. (no q -> -q+G )
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G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
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number of k points= 40
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PseudoPot. # 1 for Al read from file:
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/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for As read from file:
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/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
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MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 525 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Mode symmetry, C_s (m) point group:
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Atomic displacements:
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There are 6 irreducible representations
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Representation 1 1 modes -A' To be done
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Representation 2 1 modes -A' To be done
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Representation 3 1 modes -A' To be done
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Representation 4 1 modes -A' To be done
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Representation 5 1 modes -A'' To be done
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Representation 6 1 modes -A'' To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 0.40s CPU 0.42s 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 : 0.5 secs av.it.: 6.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-04
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iter # 2 total cpu time : 0.5 secs av.it.: 8.7
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thresh= 1.044E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.311E-04
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iter # 3 total cpu time : 0.6 secs av.it.: 7.8
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thresh= 1.520E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.033E-06
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iter # 4 total cpu time : 0.6 secs av.it.: 8.5
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thresh= 1.017E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.459E-09
|
|
|
|
iter # 5 total cpu time : 0.7 secs av.it.: 8.7
|
|
thresh= 8.636E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.044E-10
|
|
|
|
iter # 6 total cpu time : 0.7 secs av.it.: 8.6
|
|
thresh= 2.459E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.956E-12
|
|
|
|
iter # 7 total cpu time : 0.8 secs av.it.: 8.6
|
|
thresh= 3.155E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.216E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 0.9 secs av.it.: 5.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-05
|
|
|
|
iter # 2 total cpu time : 0.9 secs av.it.: 8.8
|
|
thresh= 5.700E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.416E-05
|
|
|
|
iter # 3 total cpu time : 1.0 secs av.it.: 7.8
|
|
thresh= 8.010E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-07
|
|
|
|
iter # 4 total cpu time : 1.0 secs av.it.: 8.2
|
|
thresh= 5.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.893E-09
|
|
|
|
iter # 5 total cpu time : 1.1 secs av.it.: 8.5
|
|
thresh= 6.240E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.760E-10
|
|
|
|
iter # 6 total cpu time : 1.1 secs av.it.: 8.7
|
|
thresh= 1.661E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.660E-11
|
|
|
|
iter # 7 total cpu time : 1.2 secs av.it.: 8.7
|
|
thresh= 4.074E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.743E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1.2 secs av.it.: 6.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.537E-04
|
|
|
|
iter # 2 total cpu time : 1.3 secs av.it.: 8.7
|
|
thresh= 1.240E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.325E-04
|
|
|
|
iter # 3 total cpu time : 1.4 secs av.it.: 7.8
|
|
thresh= 1.824E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.125E-06
|
|
|
|
iter # 4 total cpu time : 1.4 secs av.it.: 8.4
|
|
thresh= 1.061E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.383E-09
|
|
|
|
iter # 5 total cpu time : 1.5 secs av.it.: 8.8
|
|
thresh= 7.990E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.601E-10
|
|
|
|
iter # 6 total cpu time : 1.5 secs av.it.: 8.5
|
|
thresh= 2.367E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.256E-11
|
|
|
|
iter # 7 total cpu time : 1.6 secs av.it.: 8.4
|
|
thresh= 3.545E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.821E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1.6 secs av.it.: 5.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.536E-06
|
|
|
|
iter # 2 total cpu time : 1.7 secs av.it.: 8.9
|
|
thresh= 3.088E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-05
|
|
|
|
iter # 3 total cpu time : 1.8 secs av.it.: 8.2
|
|
thresh= 3.330E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.916E-07
|
|
|
|
iter # 4 total cpu time : 1.8 secs av.it.: 8.2
|
|
thresh= 6.258E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.967E-09
|
|
|
|
iter # 5 total cpu time : 1.9 secs av.it.: 8.6
|
|
thresh= 5.447E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.110E-10
|
|
|
|
iter # 6 total cpu time : 1.9 secs av.it.: 8.7
|
|
thresh= 1.453E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.069E-11
|
|
|
|
iter # 7 total cpu time : 2.0 secs av.it.: 8.7
|
|
thresh= 3.269E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.710E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 2.0 secs av.it.: 4.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.374E-06
|
|
|
|
iter # 2 total cpu time : 2.1 secs av.it.: 8.4
|
|
thresh= 1.172E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.983E-07
|
|
|
|
iter # 3 total cpu time : 2.1 secs av.it.: 8.2
|
|
thresh= 4.453E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.741E-10
|
|
|
|
iter # 4 total cpu time : 2.2 secs av.it.: 7.8
|
|
thresh= 2.596E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.802E-11
|
|
|
|
iter # 5 total cpu time : 2.3 secs av.it.: 7.5
|
|
thresh= 4.245E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.469E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 2.3 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-05
|
|
|
|
iter # 2 total cpu time : 2.4 secs av.it.: 8.4
|
|
thresh= 3.196E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.636E-06
|
|
|
|
iter # 3 total cpu time : 2.4 secs av.it.: 8.2
|
|
thresh= 1.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.975E-10
|
|
|
|
iter # 4 total cpu time : 2.5 secs av.it.: 8.1
|
|
thresh= 1.994E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.425E-11
|
|
|
|
iter # 5 total cpu time : 2.5 secs av.it.: 8.2
|
|
thresh= 3.775E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.666E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 0.750000000 -0.250000000 0.750000000
|
|
2 -0.750000000 -0.750000000 -0.250000000
|
|
3 -0.750000000 0.750000000 0.250000000
|
|
4 -0.750000000 0.250000000 0.750000000
|
|
5 0.750000000 0.250000000 -0.750000000
|
|
6 0.750000000 0.750000000 -0.250000000
|
|
7 0.750000000 -0.750000000 0.250000000
|
|
8 -0.250000000 0.750000000 0.750000000
|
|
9 0.250000000 0.750000000 -0.750000000
|
|
10 -0.250000000 -0.750000000 -0.750000000
|
|
11 0.250000000 -0.750000000 0.750000000
|
|
12 -0.750000000 -0.250000000 -0.750000000
|
|
In addition there is the -q list:
|
|
1 -0.750000000 0.250000000 -0.750000000
|
|
2 0.750000000 0.750000000 0.250000000
|
|
3 0.750000000 -0.750000000 -0.250000000
|
|
4 0.750000000 -0.250000000 -0.750000000
|
|
5 -0.750000000 -0.250000000 0.750000000
|
|
6 -0.750000000 -0.750000000 0.250000000
|
|
7 -0.750000000 0.750000000 -0.250000000
|
|
8 0.250000000 -0.750000000 -0.750000000
|
|
9 -0.250000000 -0.750000000 0.750000000
|
|
10 0.250000000 0.750000000 0.750000000
|
|
11 -0.250000000 0.750000000 -0.750000000
|
|
12 0.750000000 0.250000000 0.750000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.750000000 -0.250000000 0.750000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 2.620970 [THz] = 87.426142 [cm-1]
|
|
freq ( 2) = 3.804496 [THz] = 126.904325 [cm-1]
|
|
freq ( 3) = 5.902946 [THz] = 196.901089 [cm-1]
|
|
freq ( 4) = 10.568994 [THz] = 352.543690 [cm-1]
|
|
freq ( 5) = 10.588743 [THz] = 353.202445 [cm-1]
|
|
freq ( 6) = 11.478003 [THz] = 382.864955 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 87.4 [cm-1] --> A''
|
|
freq ( 2 - 2) = 126.9 [cm-1] --> A'
|
|
freq ( 3 - 3) = 196.9 [cm-1] --> A'
|
|
freq ( 4 - 4) = 352.5 [cm-1] --> A''
|
|
freq ( 5 - 5) = 353.2 [cm-1] --> A'
|
|
freq ( 6 - 6) = 382.9 [cm-1] --> A'
|
|
|
|
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
electrons : 0.16s CPU 0.16s 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 : 0.16s CPU 0.16s WALL ( 1 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.03s CPU 0.04s WALL ( 960 calls)
|
|
cegterg : 0.12s CPU 0.14s WALL ( 40 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 1.42s CPU 1.45s WALL ( 7613 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 440 calls)
|
|
cdiaghg : 0.00s CPU 0.02s WALL ( 480 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 1.41s CPU 1.44s WALL ( 7613 calls)
|
|
h_psi:calbec : 0.10s CPU 0.09s WALL ( 7613 calls)
|
|
vloc_psi : 1.24s CPU 1.27s WALL ( 7613 calls)
|
|
add_vuspsi : 0.05s CPU 0.06s WALL ( 7613 calls)
|
|
|
|
General routines
|
|
calbec : 0.18s CPU 0.15s WALL ( 15386 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 121 calls)
|
|
ffts : 0.01s CPU 0.00s WALL ( 156 calls)
|
|
fftw : 1.31s CPU 1.32s WALL ( 66754 calls)
|
|
davcio : 0.02s CPU 0.02s WALL ( 4152 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.41s CPU 0.42s WALL ( 67031 calls)
|
|
|
|
PHONON : 2.38s CPU 2.53s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
phq_init : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
|
|
phq_init : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
init_vloc : 0.01s 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 : 1.98s CPU 2.11s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 1.98s CPU 2.11s WALL ( 1 calls)
|
|
solve_linter : 1.96s CPU 2.09s WALL ( 6 calls)
|
|
drhodv : 0.02s CPU 0.01s WALL ( 6 calls)
|
|
|
|
dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
phqscf : 1.98s CPU 2.11s WALL ( 1 calls)
|
|
solve_linter : 1.96s CPU 2.09s WALL ( 6 calls)
|
|
|
|
solve_linter : 1.96s CPU 2.09s WALL ( 6 calls)
|
|
dvqpsi_us : 0.04s CPU 0.03s WALL ( 120 calls)
|
|
ortho : 0.00s CPU 0.01s WALL ( 760 calls)
|
|
cgsolve : 1.54s CPU 1.63s WALL ( 760 calls)
|
|
incdrhoscf : 0.13s CPU 0.15s WALL ( 760 calls)
|
|
vpsifft : 0.13s CPU 0.13s WALL ( 640 calls)
|
|
dv_of_drho : 0.00s CPU 0.00s WALL ( 38 calls)
|
|
mix_pot : 0.01s CPU 0.01s WALL ( 38 calls)
|
|
psymdvscf : 0.03s CPU 0.03s WALL ( 38 calls)
|
|
|
|
dvqpsi_us : 0.04s CPU 0.03s WALL ( 120 calls)
|
|
dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 120 calls)
|
|
|
|
cgsolve : 1.54s CPU 1.63s WALL ( 760 calls)
|
|
ch_psi : 1.48s CPU 1.55s WALL ( 7093 calls)
|
|
|
|
ch_psi : 1.48s CPU 1.55s WALL ( 7093 calls)
|
|
h_psi : 1.42s CPU 1.45s WALL ( 7613 calls)
|
|
last : 0.16s CPU 0.17s WALL ( 7093 calls)
|
|
|
|
h_psi : 1.42s CPU 1.45s WALL ( 7613 calls)
|
|
add_vuspsi : 0.05s CPU 0.06s WALL ( 7613 calls)
|
|
|
|
incdrhoscf : 0.13s CPU 0.15s WALL ( 760 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 0.18s CPU 0.15s WALL ( 15386 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 121 calls)
|
|
ffts : 0.01s CPU 0.00s WALL ( 156 calls)
|
|
fftw : 1.31s CPU 1.32s WALL ( 66754 calls)
|
|
davcio : 0.02s CPU 0.02s WALL ( 4152 calls)
|
|
write_rec : 0.04s CPU 0.04s WALL ( 44 calls)
|
|
|
|
|
|
PHONON : 2.38s CPU 2.53s WALL
|
|
|
|
|
|
This run was terminated on: 14: 1:40 7Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|