mirror of https://gitlab.com/QEF/q-e.git
406 lines
16 KiB
Plaintext
406 lines
16 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:29: 5
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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/_ph0/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 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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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 0 and my work is about 165 scf runs. I calculate:
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q point number 1, representations:
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0 1 2
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q point number 2, representations:
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0 1 2 3 4
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q point number 3, representations:
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0 1 2 3 4
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q point number 4, representations:
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0 1 2 3 4 5 6
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q point number 5, representations:
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0 1 2 3 4
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4 / 8 q-points for this run, from 5 to 8:
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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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Bands found: reading from /home/pietro/espresso-svn/tempdir/_ph0/
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/_ph0/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 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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Restart in Phonon calculation
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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'' Done
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Representation 6 1 modes -A'' Done
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Compute atoms: 1, 2,
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PHONON : 0.43s CPU 0.46s WALL
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 3 total cpu time : 0.5 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
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iter # 5 total cpu time : 0.7 secs av.it.: 8.7
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thresh= 8.636E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.044E-10
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iter # 6 total cpu time : 0.8 secs av.it.: 8.6
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thresh= 2.459E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.956E-12
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iter # 7 total cpu time : 0.9 secs av.it.: 8.6
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thresh= 3.155E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.216E-13
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 mode # 2
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Self-consistent Calculation
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iter # 1 total cpu time : 1.0 secs av.it.: 5.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-05
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iter # 2 total cpu time : 1.1 secs av.it.: 8.8
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thresh= 5.700E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.416E-05
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iter # 3 total cpu time : 1.2 secs av.it.: 7.8
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thresh= 8.010E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-07
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iter # 4 total cpu time : 1.3 secs av.it.: 8.2
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thresh= 5.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.893E-09
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iter # 5 total cpu time : 1.4 secs av.it.: 8.5
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thresh= 6.240E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.760E-10
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iter # 6 total cpu time : 1.5 secs av.it.: 8.7
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thresh= 1.661E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.660E-11
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iter # 7 total cpu time : 1.5 secs av.it.: 8.7
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thresh= 4.074E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.743E-13
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 3 mode # 3
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Self-consistent Calculation
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iter # 1 total cpu time : 1.6 secs av.it.: 6.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.537E-04
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iter # 2 total cpu time : 1.7 secs av.it.: 8.7
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thresh= 1.240E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.325E-04
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iter # 3 total cpu time : 1.8 secs av.it.: 7.8
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thresh= 1.824E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.125E-06
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iter # 4 total cpu time : 1.9 secs av.it.: 8.4
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thresh= 1.061E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.383E-09
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iter # 5 total cpu time : 2.0 secs av.it.: 8.8
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thresh= 7.990E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.601E-10
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iter # 6 total cpu time : 2.1 secs av.it.: 8.5
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thresh= 2.367E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.256E-11
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iter # 7 total cpu time : 2.1 secs av.it.: 8.4
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thresh= 3.545E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.821E-13
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 4 mode # 4
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Self-consistent Calculation
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iter # 1 total cpu time : 2.2 secs av.it.: 5.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.536E-06
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iter # 2 total cpu time : 2.4 secs av.it.: 8.9
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thresh= 3.088E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-05
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iter # 3 total cpu time : 2.5 secs av.it.: 8.2
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thresh= 3.330E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.916E-07
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iter # 4 total cpu time : 2.6 secs av.it.: 8.2
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thresh= 6.258E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.967E-09
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iter # 5 total cpu time : 2.7 secs av.it.: 8.6
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thresh= 5.447E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.110E-10
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iter # 6 total cpu time : 2.8 secs av.it.: 8.7
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thresh= 1.453E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.069E-11
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iter # 7 total cpu time : 2.9 secs av.it.: 8.7
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thresh= 3.269E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.710E-13
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End of self-consistent calculation
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Convergence has been achieved
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Number of q in the star = 12
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List of q in the star:
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1 0.750000000 -0.250000000 0.750000000
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2 -0.750000000 -0.250000000 -0.750000000
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3 0.250000000 -0.750000000 0.750000000
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4 -0.750000000 0.250000000 0.750000000
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5 0.750000000 0.250000000 -0.750000000
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6 0.750000000 0.750000000 -0.250000000
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7 -0.750000000 -0.750000000 -0.250000000
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8 -0.750000000 0.750000000 0.250000000
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9 -0.250000000 0.750000000 0.750000000
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10 0.250000000 0.750000000 -0.750000000
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11 -0.250000000 -0.750000000 -0.750000000
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12 0.750000000 -0.750000000 0.250000000
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In addition there is the -q list:
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1 -0.750000000 0.250000000 -0.750000000
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2 0.750000000 0.250000000 0.750000000
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3 -0.250000000 0.750000000 -0.750000000
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4 0.750000000 -0.250000000 -0.750000000
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5 -0.750000000 -0.250000000 0.750000000
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6 -0.750000000 -0.750000000 0.250000000
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7 0.750000000 0.750000000 0.250000000
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8 0.750000000 -0.750000000 -0.250000000
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9 0.250000000 -0.750000000 -0.750000000
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10 -0.250000000 -0.750000000 0.750000000
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11 0.250000000 0.750000000 0.750000000
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12 -0.750000000 0.750000000 -0.250000000
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Diagonalizing the dynamical matrix
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q = ( 0.750000000 -0.250000000 0.750000000 )
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**************************************************************************
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freq ( 1) = 2.620970 [THz] = 87.426142 [cm-1]
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freq ( 2) = 3.804496 [THz] = 126.904325 [cm-1]
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freq ( 3) = 5.902946 [THz] = 196.901089 [cm-1]
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freq ( 4) = 10.568994 [THz] = 352.543690 [cm-1]
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freq ( 5) = 10.588743 [THz] = 353.202445 [cm-1]
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freq ( 6) = 11.478003 [THz] = 382.864955 [cm-1]
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**************************************************************************
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Mode symmetry, C_s (m) point group:
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freq ( 1 - 1) = 87.4 [cm-1] --> A''
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freq ( 2 - 2) = 126.9 [cm-1] --> A'
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freq ( 3 - 3) = 196.9 [cm-1] --> A'
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freq ( 4 - 4) = 352.5 [cm-1] --> A''
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freq ( 5 - 5) = 353.2 [cm-1] --> A'
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freq ( 6 - 6) = 382.9 [cm-1] --> A'
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PHONON : 2.60s CPU 2.88s WALL
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INITIALIZATION:
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phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
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phq_init : 0.02s CPU 0.02s WALL ( 1 calls)
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phq_init : 0.02s CPU 0.02s WALL ( 1 calls)
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init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
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init_us_1 : 0.01s CPU 0.02s WALL ( 2 calls)
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DYNAMICAL MATRIX:
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phqscf : 2.16s CPU 2.41s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 2.16s CPU 2.41s WALL ( 1 calls)
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solve_linter : 2.14s CPU 2.39s WALL ( 4 calls)
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drhodv : 0.00s CPU 0.01s WALL ( 4 calls)
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phqscf : 2.16s CPU 2.41s WALL ( 1 calls)
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solve_linter : 2.14s CPU 2.39s WALL ( 4 calls)
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solve_linter : 2.14s CPU 2.39s WALL ( 4 calls)
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dvqpsi_us : 0.04s CPU 0.03s WALL ( 60 calls)
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ortho : 0.02s CPU 0.02s WALL ( 520 calls)
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cgsolve : 1.72s CPU 1.90s WALL ( 520 calls)
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incdrhoscf : 0.14s CPU 0.16s WALL ( 520 calls)
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vpsifft : 0.12s CPU 0.15s WALL ( 460 calls)
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dv_of_drho : 0.00s CPU 0.01s WALL ( 26 calls)
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mix_pot : 0.01s CPU 0.01s WALL ( 26 calls)
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psymdvscf : 0.03s CPU 0.03s WALL ( 26 calls)
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dvqpsi_us : 0.04s CPU 0.03s WALL ( 60 calls)
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dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 60 calls)
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cgsolve : 1.72s CPU 1.90s WALL ( 520 calls)
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ch_psi : 1.60s CPU 1.80s WALL ( 4888 calls)
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ch_psi : 1.60s CPU 1.80s WALL ( 4888 calls)
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h_psi : 1.41s CPU 1.54s WALL ( 4888 calls)
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last : 0.17s CPU 0.22s WALL ( 4888 calls)
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h_psi : 1.41s CPU 1.54s WALL ( 4888 calls)
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add_vuspsi : 0.09s CPU 0.08s WALL ( 4888 calls)
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incdrhoscf : 0.14s CPU 0.16s WALL ( 520 calls)
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General routines
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calbec : 0.18s CPU 0.21s WALL ( 10176 calls)
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fft : 0.00s CPU 0.01s WALL ( 84 calls)
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ffts : 0.00s CPU 0.00s WALL ( 84 calls)
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fftw : 1.22s CPU 1.38s WALL ( 43694 calls)
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davcio : 0.02s CPU 0.02s WALL ( 2852 calls)
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write_rec : 0.04s CPU 0.04s WALL ( 30 calls)
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PHONON : 2.60s CPU 2.88s WALL
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This run was terminated on: 14:29: 7 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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