mirror of https://gitlab.com/QEF/q-e.git
1978 lines
71 KiB
Plaintext
1978 lines
71 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:35:56
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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 4 processors
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path-images division: nimage = 2
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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/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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Image parallelization. There are 2 images and 38 representations
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The estimated total work is 336 self-consistent (scf) runs
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I am image number 1 and my work is about 171 scf runs. I calculate:
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q point number 5, representations:
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5 6
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q point number 6, representations:
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0 1 2 3 4 5 6
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q point number 7, representations:
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0 1 2 3 4
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q point number 8, representations:
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0 1 2 3 4 5 6
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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/_ph1/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 0.3 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' Not done in this run
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Representation 2 1 modes -A' Not done in this run
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Representation 3 1 modes -A' Not done in this run
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Representation 4 1 modes -A' Not done in this run
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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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Compute atoms: 1, 2,
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PHONON : 0.62s CPU 0.65s WALL
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Representation # 5 mode # 5
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Self-consistent Calculation
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iter # 1 total cpu time : 0.7 secs av.it.: 4.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.374E-06
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|
|
|
iter # 2 total cpu time : 0.8 secs av.it.: 8.4
|
|
thresh= 1.172E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.983E-07
|
|
|
|
iter # 3 total cpu time : 0.9 secs av.it.: 8.2
|
|
thresh= 4.453E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.741E-10
|
|
|
|
iter # 4 total cpu time : 1.0 secs av.it.: 7.8
|
|
thresh= 2.596E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.802E-11
|
|
|
|
iter # 5 total cpu time : 1.1 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 : 1.2 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-05
|
|
|
|
iter # 2 total cpu time : 1.2 secs av.it.: 8.4
|
|
thresh= 3.196E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.636E-06
|
|
|
|
iter # 3 total cpu time : 1.3 secs av.it.: 8.2
|
|
thresh= 1.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.975E-10
|
|
|
|
iter # 4 total cpu time : 1.4 secs av.it.: 8.1
|
|
thresh= 1.994E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.425E-11
|
|
|
|
iter # 5 total cpu time : 1.5 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
|
|
|
|
Not diagonalizing because representation 0 is not done
|
|
|
|
Calculation of q = 0.5000000 0.0000000 0.5000000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 120 120 42 1221 1221 267
|
|
Max 121 121 43 1224 1224 270
|
|
Sum 241 241 85 2445 2445 537
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.5000 a.u.
|
|
unit-cell volume = 289.4062 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 16.0000 Ry
|
|
charge density cutoff = 64.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
As 5.00 74.92000 As( 1.00)
|
|
|
|
24 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 40
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000
|
|
k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000
|
|
k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000
|
|
k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000
|
|
k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000
|
|
k( 6) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000
|
|
k( 7) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
|
|
k( 8) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000
|
|
k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000
|
|
k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000
|
|
k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000
|
|
k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
|
|
k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000
|
|
k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000
|
|
k( 15) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000
|
|
k( 16) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000
|
|
k( 17) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000
|
|
k( 18) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000
|
|
k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000
|
|
k( 20) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000
|
|
k( 21) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000
|
|
k( 22) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000
|
|
k( 23) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1250000
|
|
k( 24) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000
|
|
k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000
|
|
k( 26) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000
|
|
k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000
|
|
k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
|
|
k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000
|
|
k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000
|
|
k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000
|
|
k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000
|
|
k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000
|
|
k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000
|
|
k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000
|
|
k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000
|
|
k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000
|
|
k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000
|
|
k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000
|
|
k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000
|
|
|
|
Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
|
|
|
|
Estimated max dynamical RAM per process > 0.51MB
|
|
|
|
Estimated total allocated dynamical RAM > 1.02MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph1/alas.save/charge-density.dat
|
|
|
|
Starting wfc are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.7
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.7500 0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.7500 0.2500 1.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.7500 0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.7500-0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500-0.7500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500-0.2500 1.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500-0.2500-0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.7500-0.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.7500 0.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.7500 0.7500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.7500 0.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.7500-0.2500 1.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500 0.2500 1.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500 0.7500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.7500-0.7500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
highest occupied level (ev): 4.6970
|
|
|
|
Writing output data file alas.save
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.5000 a.u.
|
|
unit-cell volume = 289.4062 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 16.0000 Ry
|
|
charge density cut-off = 64.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.5000000 0.0000000 0.5000000 )
|
|
|
|
2 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
|
|
number of k points= 40
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A' To be done
|
|
|
|
Representation 2 1 modes -A' To be done
|
|
|
|
Representation 3 1 modes -A' To be done
|
|
|
|
Representation 4 1 modes -A' To be done
|
|
|
|
Representation 5 1 modes -A'' To be done
|
|
|
|
Representation 6 1 modes -A'' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 1.86s CPU 1.97s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 2.0 secs av.it.: 6.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.072E-04
|
|
|
|
iter # 2 total cpu time : 2.1 secs av.it.: 8.7
|
|
thresh= 1.439E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.314E-04
|
|
|
|
iter # 3 total cpu time : 2.2 secs av.it.: 7.7
|
|
thresh= 2.704E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.637E-06
|
|
|
|
iter # 4 total cpu time : 2.3 secs av.it.: 8.3
|
|
thresh= 1.280E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.172E-09
|
|
|
|
iter # 5 total cpu time : 2.4 secs av.it.: 8.5
|
|
thresh= 7.191E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.953E-10
|
|
|
|
iter # 6 total cpu time : 2.5 secs av.it.: 8.7
|
|
thresh= 1.988E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.252E-11
|
|
|
|
iter # 7 total cpu time : 2.6 secs av.it.: 8.3
|
|
thresh= 3.538E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.049E-12
|
|
|
|
iter # 8 total cpu time : 2.7 secs av.it.: 8.2
|
|
thresh= 2.012E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.204E-12
|
|
|
|
iter # 9 total cpu time : 2.8 secs av.it.: 7.7
|
|
thresh= 2.281E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.435E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 2.9 secs av.it.: 5.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.519E-05
|
|
|
|
iter # 2 total cpu time : 2.9 secs av.it.: 8.7
|
|
thresh= 5.019E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.100E-05
|
|
|
|
iter # 3 total cpu time : 3.0 secs av.it.: 7.6
|
|
thresh= 9.539E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.571E-07
|
|
|
|
iter # 4 total cpu time : 3.1 secs av.it.: 8.6
|
|
thresh= 3.964E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.171E-09
|
|
|
|
iter # 5 total cpu time : 3.2 secs av.it.: 8.6
|
|
thresh= 4.659E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.576E-10
|
|
|
|
iter # 6 total cpu time : 3.3 secs av.it.: 8.6
|
|
thresh= 1.255E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.183E-11
|
|
|
|
iter # 7 total cpu time : 3.4 secs av.it.: 8.6
|
|
thresh= 4.672E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.125E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 3.5 secs av.it.: 6.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.773E-04
|
|
|
|
iter # 2 total cpu time : 3.6 secs av.it.: 8.8
|
|
thresh= 1.665E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.001E-03
|
|
|
|
iter # 3 total cpu time : 3.8 secs av.it.: 7.5
|
|
thresh= 3.165E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.084E-06
|
|
|
|
iter # 4 total cpu time : 3.9 secs av.it.: 8.7
|
|
thresh= 1.041E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.594E-09
|
|
|
|
iter # 5 total cpu time : 4.0 secs av.it.: 8.2
|
|
thresh= 8.120E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.285E-10
|
|
|
|
iter # 6 total cpu time : 4.0 secs av.it.: 8.5
|
|
thresh= 2.070E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.079E-12
|
|
|
|
iter # 7 total cpu time : 4.1 secs av.it.: 8.5
|
|
thresh= 3.013E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.200E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 4.2 secs av.it.: 5.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.898E-05
|
|
|
|
iter # 2 total cpu time : 4.3 secs av.it.: 8.5
|
|
thresh= 8.305E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.233E-04
|
|
|
|
iter # 3 total cpu time : 4.4 secs av.it.: 7.5
|
|
thresh= 1.494E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.098E-07
|
|
|
|
iter # 4 total cpu time : 4.5 secs av.it.: 8.2
|
|
thresh= 7.140E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.296E-09
|
|
|
|
iter # 5 total cpu time : 4.6 secs av.it.: 8.0
|
|
thresh= 6.555E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.972E-11
|
|
|
|
iter # 6 total cpu time : 4.7 secs av.it.: 8.8
|
|
thresh= 8.929E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.563E-11
|
|
|
|
iter # 7 total cpu time : 4.8 secs av.it.: 8.7
|
|
thresh= 3.954E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.993E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 4.8 secs av.it.: 4.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.756E-07
|
|
|
|
iter # 2 total cpu time : 4.9 secs av.it.: 8.4
|
|
thresh= 8.220E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.963E-08
|
|
|
|
iter # 3 total cpu time : 5.0 secs av.it.: 8.2
|
|
thresh= 2.228E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.826E-10
|
|
|
|
iter # 4 total cpu time : 5.1 secs av.it.: 7.7
|
|
thresh= 2.414E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.525E-11
|
|
|
|
iter # 5 total cpu time : 5.2 secs av.it.: 7.5
|
|
thresh= 5.025E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.232E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 5.3 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.504E-06
|
|
|
|
iter # 2 total cpu time : 5.4 secs av.it.: 8.4
|
|
thresh= 2.550E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.175E-07
|
|
|
|
iter # 3 total cpu time : 5.5 secs av.it.: 8.1
|
|
thresh= 7.858E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.673E-10
|
|
|
|
iter # 4 total cpu time : 5.6 secs av.it.: 7.9
|
|
thresh= 1.916E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.170E-11
|
|
|
|
iter # 5 total cpu time : 5.6 secs av.it.: 7.9
|
|
thresh= 3.421E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.872E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 0.500000000 0.000000000 0.500000000
|
|
2 -0.500000000 -0.500000000 0.000000000
|
|
3 -0.500000000 0.500000000 0.000000000
|
|
4 -0.500000000 0.000000000 0.500000000
|
|
5 0.500000000 0.000000000 -0.500000000
|
|
6 0.500000000 0.500000000 0.000000000
|
|
7 0.500000000 -0.500000000 0.000000000
|
|
8 0.000000000 0.500000000 0.500000000
|
|
9 0.000000000 0.500000000 -0.500000000
|
|
10 0.000000000 -0.500000000 -0.500000000
|
|
11 0.000000000 -0.500000000 0.500000000
|
|
12 -0.500000000 0.000000000 -0.500000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.500000000 0.000000000 0.500000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 2.514956 [THz] = 83.889909 [cm-1]
|
|
freq ( 2) = 3.827335 [THz] = 127.666151 [cm-1]
|
|
freq ( 3) = 5.424829 [THz] = 180.952811 [cm-1]
|
|
freq ( 4) = 10.719144 [THz] = 357.552148 [cm-1]
|
|
freq ( 5) = 10.737650 [THz] = 358.169444 [cm-1]
|
|
freq ( 6) = 11.302875 [THz] = 377.023316 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 83.9 [cm-1] --> A''
|
|
freq ( 2 - 2) = 127.7 [cm-1] --> A'
|
|
freq ( 3 - 3) = 181.0 [cm-1] --> A'
|
|
freq ( 4 - 4) = 357.6 [cm-1] --> A'
|
|
freq ( 5 - 5) = 358.2 [cm-1] --> A''
|
|
freq ( 6 - 6) = 377.0 [cm-1] --> A'
|
|
|
|
Calculation of q = 0.0000000 -1.0000000 0.0000000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 120 120 45 1221 1221 304
|
|
Max 121 121 46 1224 1224 305
|
|
Sum 241 241 91 2445 2445 609
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.5000 a.u.
|
|
unit-cell volume = 289.4062 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 16.0000 Ry
|
|
charge density cutoff = 64.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
As 5.00 74.92000 As( 1.00)
|
|
|
|
24 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 6
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
|
k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000
|
|
k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000
|
|
k( 5) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.5000000
|
|
k( 6) = ( 0.2500000 -1.7500000 -0.2500000), wk = 0.0000000
|
|
|
|
Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
|
|
|
|
Estimated max dynamical RAM per process > 0.51MB
|
|
|
|
Estimated total allocated dynamical RAM > 1.02MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph1/alas.save/charge-density.dat
|
|
|
|
Starting wfc are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.7
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500-0.7500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500-0.7500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500-1.7500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
highest occupied level (ev): 4.6970
|
|
|
|
Writing output data file alas.save
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.5000 a.u.
|
|
unit-cell volume = 289.4062 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 16.0000 Ry
|
|
charge density cut-off = 64.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
9 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
|
|
number of k points= 6
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, D_2d (-42m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 4 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 X_1 W_1 To be done
|
|
|
|
Representation 2 1 modes -B_2 X_3 W_2 To be done
|
|
|
|
Representation 3 2 modes -E X_5 W_3 To be done
|
|
|
|
Representation 4 2 modes -E X_5 W_3 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 5.37s CPU 5.82s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 5.8 secs av.it.: 6.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.534E-04
|
|
|
|
iter # 2 total cpu time : 5.9 secs av.it.: 8.7
|
|
thresh= 1.238E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.475E-04
|
|
|
|
iter # 3 total cpu time : 5.9 secs av.it.: 8.3
|
|
thresh= 1.573E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.934E-09
|
|
|
|
iter # 4 total cpu time : 5.9 secs av.it.: 8.7
|
|
thresh= 5.417E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-10
|
|
|
|
iter # 5 total cpu time : 5.9 secs av.it.: 8.3
|
|
thresh= 1.107E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.510E-12
|
|
|
|
iter # 6 total cpu time : 5.9 secs av.it.: 8.3
|
|
thresh= 2.551E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.576E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 6.0 secs av.it.: 5.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.353E-05
|
|
|
|
iter # 2 total cpu time : 6.0 secs av.it.: 8.7
|
|
thresh= 3.678E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.591E-06
|
|
|
|
iter # 3 total cpu time : 6.0 secs av.it.: 8.3
|
|
thresh= 2.755E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.765E-08
|
|
|
|
iter # 4 total cpu time : 6.0 secs av.it.: 8.3
|
|
thresh= 1.329E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.752E-10
|
|
|
|
iter # 5 total cpu time : 6.0 secs av.it.: 8.0
|
|
thresh= 1.324E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.474E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 6.1 secs av.it.: 6.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.671E-06
|
|
|
|
iter # 2 total cpu time : 6.1 secs av.it.: 9.5
|
|
thresh= 1.916E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.374E-07
|
|
|
|
iter # 3 total cpu time : 6.2 secs av.it.: 9.3
|
|
thresh= 9.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.063E-10
|
|
|
|
iter # 4 total cpu time : 6.3 secs av.it.: 9.3
|
|
thresh= 1.031E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.043E-12
|
|
|
|
iter # 5 total cpu time : 6.3 secs av.it.: 9.2
|
|
thresh= 1.429E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.093E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 6.3 secs av.it.: 5.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.813E-07
|
|
|
|
iter # 2 total cpu time : 6.4 secs av.it.: 9.5
|
|
thresh= 7.624E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.262E-07
|
|
|
|
iter # 3 total cpu time : 6.4 secs av.it.: 9.3
|
|
thresh= 3.552E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.822E-10
|
|
|
|
iter # 4 total cpu time : 6.5 secs av.it.: 9.2
|
|
thresh= 1.350E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.772E-12
|
|
|
|
iter # 5 total cpu time : 6.5 secs av.it.: 9.3
|
|
thresh= 1.331E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.733E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 3
|
|
List of q in the star:
|
|
1 0.000000000 -1.000000000 0.000000000
|
|
2 0.000000000 0.000000000 -1.000000000
|
|
3 -1.000000000 0.000000000 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 -1.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 2.844807 [THz] = 94.892546 [cm-1]
|
|
freq ( 2) = 2.844807 [THz] = 94.892546 [cm-1]
|
|
freq ( 3) = 6.564952 [THz] = 218.983219 [cm-1]
|
|
freq ( 4) = 10.442928 [THz] = 348.338568 [cm-1]
|
|
freq ( 5) = 10.442928 [THz] = 348.338568 [cm-1]
|
|
freq ( 6) = 12.210622 [THz] = 407.302500 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_2d (-42m) point group:
|
|
|
|
freq ( 1 - 2) = 94.9 [cm-1] --> E X_5 W_3
|
|
freq ( 3 - 3) = 219.0 [cm-1] --> A_1 X_1 W_1
|
|
freq ( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3
|
|
freq ( 6 - 6) = 407.3 [cm-1] --> B_2 X_3 W_2
|
|
|
|
Calculation of q = -0.5000000 -1.0000000 0.0000000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 120 120 45 1221 1221 304
|
|
Max 121 121 46 1224 1224 305
|
|
Sum 241 241 91 2445 2445 609
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.5000 a.u.
|
|
unit-cell volume = 289.4062 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 16.0000 Ry
|
|
charge density cutoff = 64.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
As 5.00 74.92000 As( 1.00)
|
|
|
|
24 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 16
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000
|
|
k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000
|
|
k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000
|
|
k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000
|
|
k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000
|
|
k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.2500000
|
|
k( 8) = ( -1.2500000 -1.2500000 0.2500000), wk = 0.0000000
|
|
k( 9) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.2500000
|
|
k( 10) = ( -0.7500000 -0.7500000 -0.7500000), wk = 0.0000000
|
|
k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000
|
|
k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000
|
|
k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000
|
|
k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000
|
|
k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000
|
|
k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000
|
|
|
|
Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
|
|
|
|
Estimated max dynamical RAM per process > 0.51MB
|
|
|
|
Estimated total allocated dynamical RAM > 1.02MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph1/alas.save/charge-density.dat
|
|
|
|
Starting wfc are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.8
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500-0.7500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k =-0.7500-1.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-1.2500-1.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.7500-0.7500-0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.7500-1.2500-0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500-0.7500-0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.7500-0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500-1.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
highest occupied level (ev): 4.6970
|
|
|
|
Writing output data file alas.save
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.5000 a.u.
|
|
unit-cell volume = 289.4062 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 16.0000 Ry
|
|
charge density cut-off = 64.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( -0.5000000 -1.0000000 0.0000000 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
|
|
number of k points= 16
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, S_4 (-4) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A W_1 To be done
|
|
|
|
Representation 2 1 modes -B W_3 To be done
|
|
|
|
Representation 3 1 modes -B W_3 To be done
|
|
|
|
Representation 4 1 modes -E W_4 To be done
|
|
|
|
Representation 5 1 modes -E W_4 To be done
|
|
|
|
Representation 6 1 modes -E* W_2 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 6.20s CPU 6.75s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 6.8 secs av.it.: 6.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.988E-05
|
|
|
|
iter # 2 total cpu time : 6.8 secs av.it.: 9.0
|
|
thresh= 8.360E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.444E-05
|
|
|
|
iter # 3 total cpu time : 6.9 secs av.it.: 8.1
|
|
thresh= 8.628E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.872E-10
|
|
|
|
iter # 4 total cpu time : 6.9 secs av.it.: 9.0
|
|
thresh= 2.806E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.957E-11
|
|
|
|
iter # 5 total cpu time : 6.9 secs av.it.: 8.2
|
|
thresh= 8.920E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.962E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 7.0 secs av.it.: 6.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.006E-05
|
|
|
|
iter # 2 total cpu time : 7.0 secs av.it.: 9.0
|
|
thresh= 7.075E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.096E-05
|
|
|
|
iter # 3 total cpu time : 7.1 secs av.it.: 8.2
|
|
thresh= 5.565E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.228E-10
|
|
|
|
iter # 4 total cpu time : 7.1 secs av.it.: 8.5
|
|
thresh= 2.286E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.884E-11
|
|
|
|
iter # 5 total cpu time : 7.1 secs av.it.: 8.2
|
|
thresh= 6.989E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.725E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 7.2 secs av.it.: 5.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.890E-06
|
|
|
|
iter # 2 total cpu time : 7.2 secs av.it.: 9.0
|
|
thresh= 2.427E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.647E-06
|
|
|
|
iter # 3 total cpu time : 7.3 secs av.it.: 8.2
|
|
thresh= 1.910E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.513E-10
|
|
|
|
iter # 4 total cpu time : 7.3 secs av.it.: 7.9
|
|
thresh= 2.918E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.622E-11
|
|
|
|
iter # 5 total cpu time : 7.3 secs av.it.: 8.0
|
|
thresh= 7.498E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 7.4 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.732E-06
|
|
|
|
iter # 2 total cpu time : 7.4 secs av.it.: 9.1
|
|
thresh= 2.781E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.397E-06
|
|
|
|
iter # 3 total cpu time : 7.5 secs av.it.: 8.2
|
|
thresh= 1.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.855E-10
|
|
|
|
iter # 4 total cpu time : 7.5 secs av.it.: 8.2
|
|
thresh= 3.139E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.626E-11
|
|
|
|
iter # 5 total cpu time : 7.5 secs av.it.: 8.2
|
|
thresh= 4.033E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.686E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 7.6 secs av.it.: 6.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.824E-05
|
|
|
|
iter # 2 total cpu time : 7.6 secs av.it.: 9.2
|
|
thresh= 5.314E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.352E-05
|
|
|
|
iter # 3 total cpu time : 7.7 secs av.it.: 8.2
|
|
thresh= 3.677E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.565E-09
|
|
|
|
iter # 4 total cpu time : 7.7 secs av.it.: 8.8
|
|
thresh= 3.957E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.691E-11
|
|
|
|
iter # 5 total cpu time : 7.7 secs av.it.: 8.8
|
|
thresh= 7.544E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.165E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 7.8 secs av.it.: 5.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.943E-06
|
|
|
|
iter # 2 total cpu time : 7.8 secs av.it.: 8.8
|
|
thresh= 2.990E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.126E-06
|
|
|
|
iter # 3 total cpu time : 7.9 secs av.it.: 8.2
|
|
thresh= 2.475E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.920E-09
|
|
|
|
iter # 4 total cpu time : 7.9 secs av.it.: 8.2
|
|
thresh= 8.319E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.020E-11
|
|
|
|
iter # 5 total cpu time : 7.9 secs av.it.: 8.0
|
|
thresh= 8.955E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.132E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 -0.500000000 -1.000000000 0.000000000
|
|
2 0.000000000 1.000000000 -0.500000000
|
|
3 0.000000000 1.000000000 0.500000000
|
|
4 0.500000000 -1.000000000 0.000000000
|
|
5 0.000000000 -0.500000000 -1.000000000
|
|
6 0.000000000 0.500000000 1.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( -0.500000000 -1.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 3.747049 [THz] = 124.988111 [cm-1]
|
|
freq ( 2) = 4.016745 [THz] = 133.984181 [cm-1]
|
|
freq ( 3) = 5.965592 [THz] = 198.990733 [cm-1]
|
|
freq ( 4) = 10.537211 [THz] = 351.483523 [cm-1]
|
|
freq ( 5) = 10.644715 [THz] = 355.069467 [cm-1]
|
|
freq ( 6) = 10.758903 [THz] = 358.878363 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, S_4 (-4) point group:
|
|
|
|
freq ( 1 - 1) = 125.0 [cm-1] --> B W_3
|
|
freq ( 2 - 2) = 134.0 [cm-1] --> E W_4
|
|
freq ( 3 - 3) = 199.0 [cm-1] --> A W_1
|
|
freq ( 4 - 4) = 351.5 [cm-1] --> B W_3
|
|
freq ( 5 - 5) = 355.1 [cm-1] --> E* W_2
|
|
freq ( 6 - 6) = 358.9 [cm-1] --> E W_4
|
|
|
|
init_run : 0.09s CPU 0.10s WALL ( 4 calls)
|
|
electrons : 0.66s CPU 0.71s WALL ( 4 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.66s CPU 0.71s WALL ( 4 calls)
|
|
v_of_rho : 0.01s CPU 0.00s WALL ( 5 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.08s CPU 0.09s WALL ( 1707 calls)
|
|
cegterg : 0.54s CPU 0.60s WALL ( 102 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 3.98s CPU 4.36s WALL ( 13653 calls)
|
|
g_psi : 0.00s CPU 0.01s WALL ( 1166 calls)
|
|
cdiaghg : 0.08s CPU 0.08s WALL ( 1268 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 3.94s CPU 4.32s WALL ( 13653 calls)
|
|
h_psi:calbec : 0.26s CPU 0.28s WALL ( 13653 calls)
|
|
vloc_psi : 3.47s CPU 3.78s WALL ( 13653 calls)
|
|
add_vuspsi : 0.18s CPU 0.21s WALL ( 13653 calls)
|
|
|
|
General routines
|
|
calbec : 0.50s CPU 0.52s WALL ( 27230 calls)
|
|
fft : 0.00s CPU 0.02s WALL ( 351 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 334 calls)
|
|
fftw : 3.47s CPU 3.84s WALL ( 119544 calls)
|
|
davcio : 0.05s CPU 0.07s WALL ( 7440 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.97s CPU 1.13s WALL ( 120229 calls)
|
|
|
|
PHONON : 7.33s CPU 7.95s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.02s CPU 0.02s WALL ( 4 calls)
|
|
phq_init : 0.12s CPU 0.13s WALL ( 4 calls)
|
|
|
|
phq_init : 0.12s CPU 0.13s WALL ( 4 calls)
|
|
init_vloc : 0.00s CPU 0.01s WALL ( 5 calls)
|
|
init_us_1 : 0.05s CPU 0.05s WALL ( 5 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.04s CPU 0.03s WALL ( 3 calls)
|
|
phqscf : 5.89s CPU 6.44s WALL ( 4 calls)
|
|
dynmatrix : 3.79s CPU 4.13s WALL ( 3 calls)
|
|
|
|
phqscf : 5.89s CPU 6.44s WALL ( 4 calls)
|
|
solve_linter : 5.80s CPU 6.35s WALL ( 18 calls)
|
|
drhodv : 0.04s CPU 0.04s WALL ( 18 calls)
|
|
|
|
dynmat0 : 0.04s CPU 0.03s WALL ( 3 calls)
|
|
dynmat_us : 0.02s CPU 0.02s WALL ( 3 calls)
|
|
d2ionq : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
|
|
dynmat_us : 0.02s CPU 0.02s WALL ( 3 calls)
|
|
|
|
phqscf : 5.89s CPU 6.44s WALL ( 4 calls)
|
|
solve_linter : 5.80s CPU 6.35s WALL ( 18 calls)
|
|
|
|
solve_linter : 5.80s CPU 6.35s WALL ( 18 calls)
|
|
dvqpsi_us : 0.14s CPU 0.10s WALL ( 226 calls)
|
|
ortho : 0.04s CPU 0.04s WALL ( 1333 calls)
|
|
cgsolve : 4.40s CPU 4.82s WALL ( 1333 calls)
|
|
incdrhoscf : 0.34s CPU 0.41s WALL ( 1333 calls)
|
|
vpsifft : 0.33s CPU 0.38s WALL ( 1107 calls)
|
|
dv_of_drho : 0.01s CPU 0.03s WALL ( 111 calls)
|
|
mix_pot : 0.04s CPU 0.04s WALL ( 101 calls)
|
|
psymdvscf : 0.27s CPU 0.25s WALL ( 101 calls)
|
|
|
|
dvqpsi_us : 0.14s CPU 0.10s WALL ( 226 calls)
|
|
dvqpsi_us_on : 0.02s CPU 0.01s WALL ( 226 calls)
|
|
|
|
cgsolve : 4.40s CPU 4.82s WALL ( 1333 calls)
|
|
ch_psi : 4.16s CPU 4.55s WALL ( 12283 calls)
|
|
|
|
ch_psi : 4.16s CPU 4.55s WALL ( 12283 calls)
|
|
h_psi : 3.98s CPU 4.36s WALL ( 13653 calls)
|
|
last : 0.53s CPU 0.56s WALL ( 12283 calls)
|
|
|
|
h_psi : 3.98s CPU 4.36s WALL ( 13653 calls)
|
|
add_vuspsi : 0.18s CPU 0.21s WALL ( 13653 calls)
|
|
|
|
incdrhoscf : 0.34s CPU 0.41s WALL ( 1333 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 0.50s CPU 0.52s WALL ( 27230 calls)
|
|
fft : 0.00s CPU 0.02s WALL ( 351 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 334 calls)
|
|
fftw : 3.47s CPU 3.84s WALL ( 119544 calls)
|
|
davcio : 0.05s CPU 0.07s WALL ( 7440 calls)
|
|
write_rec : 0.15s CPU 0.17s WALL ( 119 calls)
|
|
|
|
PHONON : 7.33s CPU 7.95s WALL
|
|
|