mirror of https://gitlab.com/QEF/q-e.git
1009 lines
36 KiB
Plaintext
1009 lines
36 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 2:38
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/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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8 / 8 q-points for this run, from 1 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 = 0.0000000 0.0000000 0.0000000
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bravais-lattice index = 2
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lattice parameter (alat) = 10.5000 a.u.
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unit-cell volume = 289.4062 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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kinetic-energy cut-off = 16.0000 Ry
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charge density cut-off = 64.0000 Ry
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convergence threshold = 1.0E-12
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (alat units)
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1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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25 Sym.Ops. (with q -> -q+G )
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G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
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number of k points= 2
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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, T_d (-43m) point group:
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Electric field:
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Dielectric constant
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Born effective charges in two ways
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Atomic displacements:
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There are 2 irreducible representations
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Representation 1 3 modes -T_2 G_15 P_4 To be done
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Representation 2 3 modes -T_2 G_15 P_4 To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 0.13s CPU 0.14s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 0.2 secs av.it.: 6.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-06
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iter # 2 total cpu time : 0.2 secs av.it.: 9.3
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thresh= 1.151E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.508E-08
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iter # 3 total cpu time : 0.2 secs av.it.: 9.5
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thresh= 2.551E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.401E-10
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iter # 4 total cpu time : 0.3 secs av.it.: 9.8
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thresh= 2.530E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.108E-12
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iter # 5 total cpu time : 0.3 secs av.it.: 9.0
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thresh= 1.763E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.543E-14
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 13.744216098 0.000000000 0.000000000 )
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( -0.000000000 13.744216098 -0.000000000 )
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( 0.000000000 0.000000000 13.744216098 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 Al
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Ex ( 1.88265 -0.00000 -0.00000 )
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Ey ( -0.00000 1.88265 0.00000 )
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Ez ( -0.00000 0.00000 1.88265 )
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atom 2 As
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Ex ( -3.23374 -0.00000 -0.00000 )
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Ey ( -0.00000 -3.23374 -0.00000 )
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Ez ( -0.00000 -0.00000 -3.23374 )
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Calculation of q = -0.2500000 0.2500000 -0.2500000
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Bands found: reading from /home/pietro/espresso-svn/tempdir/_ph0/alas.q_2/
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/_ph0/alas.q_2/alas.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 120 120 42 1221 1221 264
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Max 121 121 43 1224 1224 267
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Sum 241 241 85 2445 2445 531
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bravais-lattice index = 2
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lattice parameter (alat) = 10.5000 a.u.
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unit-cell volume = 289.4062 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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kinetic-energy cut-off = 16.0000 Ry
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charge density cut-off = 64.0000 Ry
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convergence threshold = 1.0E-12
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (alat units)
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1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( -0.2500000 0.2500000 -0.2500000 )
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6 Sym.Ops. (no q -> -q+G )
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G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
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number of k points= 20
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PseudoPot. # 1 for Al read from file:
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/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for As read from file:
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/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
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MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 525 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Mode symmetry, C_3v (3m) point group:
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Atomic displacements:
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There are 4 irreducible representations
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Representation 1 1 modes -A_1 L_1 To be done
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Representation 2 1 modes -A_1 L_1 To be done
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Representation 3 2 modes -E L_3 To be done
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Representation 4 2 modes -E L_3 To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 0.44s CPU 0.47s WALL
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Calculation of q = 0.5000000 -0.5000000 0.5000000
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Bands found: reading from /home/pietro/espresso-svn/tempdir/_ph0/alas.q_3/
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/_ph0/alas.q_3/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 267
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Max 121 121 43 1224 1224 270
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Sum 241 241 85 2445 2445 537
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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 = ( 0.5000000 -0.5000000 0.5000000 )
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7 Sym.Ops. (with q -> -q+G )
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G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
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number of k points= 10
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PseudoPot. # 1 for Al read from file:
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/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for As read from file:
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/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
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MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 525 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Mode symmetry, C_3v (3m) point group:
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Atomic displacements:
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There are 4 irreducible representations
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Representation 1 1 modes -A_1 L_1 To be done
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Representation 2 1 modes -A_1 L_1 To be done
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Representation 3 2 modes -E L_3 To be done
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Representation 4 2 modes -E L_3 To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 0.57s CPU 0.60s WALL
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Calculation of q = 0.0000000 0.5000000 0.0000000
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Bands found: reading from /home/pietro/espresso-svn/tempdir/_ph0/alas.q_4/
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/_ph0/alas.q_4/alas.save
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|
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Info: using nr1, nr2, nr3 values from input
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|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
IMPORTANT: XC functional enforced from input :
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|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
Any further DFT definition will be discarded
|
|
Please, verify this is what you really want
|
|
|
|
|
|
Parallelization info
|
|
--------------------
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|
sticks: dense smooth PW G-vecs: dense smooth PW
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|
Min 120 120 42 1221 1221 264
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|
Max 121 121 43 1224 1224 267
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Sum 241 241 85 2445 2445 531
|
|
|
|
|
|
|
|
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bravais-lattice index = 2
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|
lattice parameter (alat) = 10.5000 a.u.
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|
unit-cell volume = 289.4062 (a.u.)^3
|
|
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
|
|
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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|
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Cartesian axes
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|
|
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site n. atom mass positions (alat units)
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1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.5000000 0.0000000 )
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4 Sym.Ops. (no q -> -q+G )
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|
|
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G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
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number of k points= 24
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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:
|
|
l(1) = 0
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|
l(2) = 1
|
|
|
|
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
|
|
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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|
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Mode symmetry, C_2v (mm2) 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_1 D_1 S_1 To be done
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Representation 2 1 modes -A_1 D_1 S_1 To be done
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Representation 3 1 modes -B_1 D_3 S_3 To be done
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Representation 4 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 5 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
Representation 6 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 0.72s CPU 0.76s WALL
|
|
|
|
|
|
Calculation of q = 0.7500000 -0.2500000 0.7500000
|
|
|
|
Bands found: reading from /home/pietro/espresso-svn/tempdir/_ph0/alas.q_5/
|
|
|
|
Reading data from directory:
|
|
/home/pietro/espresso-svn/tempdir/_ph0/alas.q_5/alas.save
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
IMPORTANT: XC functional enforced from input :
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
Any further DFT definition will be discarded
|
|
Please, verify this is what you really want
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 120 120 48 1221 1221 322
|
|
Max 121 121 49 1224 1224 323
|
|
Sum 241 241 97 2445 2445 645
|
|
|
|
|
|
|
|
|
|
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 = ( 0.7500000 -0.2500000 0.7500000 )
|
|
|
|
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 : 0.90s CPU 0.96s WALL
|
|
|
|
|
|
Calculation of q = 0.5000000 0.0000000 0.5000000
|
|
|
|
Bands found: reading from /home/pietro/espresso-svn/tempdir/_ph0/alas.q_6/
|
|
|
|
Reading data from directory:
|
|
/home/pietro/espresso-svn/tempdir/_ph0/alas.q_6/alas.save
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
IMPORTANT: XC functional enforced from input :
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
Any further DFT definition will be discarded
|
|
Please, verify this is what you really want
|
|
|
|
|
|
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
|
|
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 : 1.10s CPU 1.16s WALL
|
|
|
|
|
|
Calculation of q = 0.0000000 -1.0000000 0.0000000
|
|
|
|
Bands found: reading from /home/pietro/espresso-svn/tempdir/_ph0/alas.q_7/
|
|
|
|
Reading data from directory:
|
|
/home/pietro/espresso-svn/tempdir/_ph0/alas.q_7/alas.save
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
IMPORTANT: XC functional enforced from input :
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
Any further DFT definition will be discarded
|
|
Please, verify this is what you really want
|
|
|
|
|
|
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
|
|
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 : 1.21s CPU 1.28s WALL
|
|
|
|
|
|
Calculation of q = -0.5000000 -1.0000000 0.0000000
|
|
|
|
Bands found: reading from /home/pietro/espresso-svn/tempdir/_ph0/alas.q_8/
|
|
|
|
Reading data from directory:
|
|
/home/pietro/espresso-svn/tempdir/_ph0/alas.q_8/alas.save
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
IMPORTANT: XC functional enforced from input :
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
Any further DFT definition will be discarded
|
|
Please, verify this is what you really want
|
|
|
|
|
|
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
|
|
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 : 1.35s CPU 1.43s WALL
|
|
|
|
|
|
PHONON : 1.35s CPU 1.43s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.02s CPU 0.02s WALL ( 8 calls)
|
|
phq_init : 0.18s CPU 0.19s WALL ( 8 calls)
|
|
|
|
phq_init : 0.18s CPU 0.19s WALL ( 8 calls)
|
|
init_vloc : 0.00s CPU 0.01s WALL ( 8 calls)
|
|
init_us_1 : 0.05s CPU 0.06s WALL ( 8 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.07s CPU 0.07s WALL ( 8 calls)
|
|
|
|
|
|
dynmat0 : 0.07s CPU 0.07s WALL ( 8 calls)
|
|
dynmat_us : 0.06s CPU 0.05s WALL ( 8 calls)
|
|
d2ionq : 0.01s CPU 0.01s WALL ( 8 calls)
|
|
|
|
dynmat_us : 0.06s CPU 0.05s WALL ( 8 calls)
|
|
|
|
|
|
dvqpsi_us : 0.00s CPU 0.00s WALL ( 12 calls)
|
|
ortho : 0.00s CPU 0.00s WALL ( 36 calls)
|
|
cgsolve : 0.10s CPU 0.10s WALL ( 36 calls)
|
|
incdrhoscf : 0.00s CPU 0.01s WALL ( 30 calls)
|
|
dv_of_drho : 0.00s CPU 0.00s WALL ( 15 calls)
|
|
mix_pot : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
|
|
dvqpsi_us : 0.00s CPU 0.00s WALL ( 12 calls)
|
|
dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 12 calls)
|
|
|
|
cgsolve : 0.10s CPU 0.10s WALL ( 36 calls)
|
|
ch_psi : 0.10s CPU 0.09s WALL ( 446 calls)
|
|
|
|
ch_psi : 0.10s CPU 0.09s WALL ( 446 calls)
|
|
h_psi : 0.08s CPU 0.08s WALL ( 446 calls)
|
|
last : 0.01s CPU 0.01s WALL ( 446 calls)
|
|
|
|
h_psi : 0.08s CPU 0.08s WALL ( 446 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 446 calls)
|
|
|
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incdrhoscf : 0.00s CPU 0.01s WALL ( 30 calls)
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General routines
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calbec : 0.00s CPU 0.02s WALL ( 1698 calls)
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fft : 0.00s CPU 0.00s WALL ( 77 calls)
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ffts : 0.00s CPU 0.00s WALL ( 12 calls)
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fftw : 0.07s CPU 0.07s WALL ( 3610 calls)
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davcio : 0.01s CPU 0.01s WALL ( 578 calls)
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write_rec : 0.00s CPU 0.00s WALL ( 5 calls)
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PHONON : 1.35s CPU 1.43s WALL
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This run was terminated on: 14: 2:39 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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