mirror of https://gitlab.com/QEF/q-e.git
343 lines
13 KiB
Groff
343 lines
13 KiB
Groff
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 1:33
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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/1/alas.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 120 120 42 1221 1221 229
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Max 121 121 43 1224 1224 230
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Sum 241 241 85 2445 2445 459
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Dynamical matrices for ( 4, 4, 4) uniform grid of q-points
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( 8q-points):
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N xq(1) xq(2) xq(3)
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1 0.000000000 0.000000000 0.000000000
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2 -0.250000000 0.250000000 -0.250000000
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3 0.500000000 -0.500000000 0.500000000
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4 0.000000000 0.500000000 0.000000000
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5 0.750000000 -0.250000000 0.750000000
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6 0.500000000 0.000000000 0.500000000
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7 0.000000000 -1.000000000 0.000000000
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8 -0.500000000 -1.000000000 0.000000000
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Calculation of q = 0.0000000 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 : 0.17s CPU 0.17s 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 : 0.3 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 : 0.3 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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Representation # 1 modes # 1 2 3
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Self-consistent Calculation
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iter # 1 total cpu time : 0.4 secs av.it.: 5.7
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.662E-07
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iter # 2 total cpu time : 0.4 secs av.it.: 9.7
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thresh= 6.828E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.273E-08
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iter # 3 total cpu time : 0.4 secs av.it.: 9.7
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thresh= 1.508E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.797E-11
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iter # 4 total cpu time : 0.5 secs av.it.: 9.5
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thresh= 6.162E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.182E-13
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 modes # 4 5 6
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Self-consistent Calculation
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iter # 1 total cpu time : 0.5 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.910E-08
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iter # 2 total cpu time : 0.5 secs av.it.: 9.8
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thresh= 1.706E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.259E-10
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iter # 3 total cpu time : 0.6 secs av.it.: 9.5
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thresh= 1.805E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.012E-11
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iter # 4 total cpu time : 0.6 secs av.it.: 9.5
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thresh= 5.488E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.306E-12
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iter # 5 total cpu time : 0.6 secs av.it.: 9.5
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thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.628E-16
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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 = 1
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List of q in the star:
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1 0.000000000 0.000000000 0.000000000
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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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Effective charges (d P / du) in cartesian axis
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atom 1 Al
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Px ( 1.88284 -0.00000 -0.00000 )
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Py ( -0.00000 1.88284 0.00000 )
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Pz ( -0.00000 0.00000 1.88284 )
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atom 2 As
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Px ( -3.23837 -0.00000 0.00000 )
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Py ( -0.00000 -3.23837 -0.00000 )
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Pz ( 0.00000 -0.00000 -3.23837 )
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 0.164575 [THz] = 5.489636 [cm-1]
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freq ( 2) = 0.164575 [THz] = 5.489636 [cm-1]
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freq ( 3) = 0.164575 [THz] = 5.489636 [cm-1]
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freq ( 4) = 11.258806 [THz] = 375.553348 [cm-1]
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freq ( 5) = 11.258806 [THz] = 375.553348 [cm-1]
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freq ( 6) = 11.258806 [THz] = 375.553348 [cm-1]
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**************************************************************************
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Mode symmetry, T_d (-43m) point group:
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freq ( 1 - 3) = 5.5 [cm-1] --> T_2 G_15 P_4 I+R
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freq ( 4 - 6) = 375.6 [cm-1] --> T_2 G_15 P_4 I+R
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PHONON : 0.62s CPU 0.65s 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 ( 1 calls)
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init_us_1 : 0.02s CPU 0.01s WALL ( 1 calls)
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DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
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solve_e : 0.17s CPU 0.17s WALL ( 1 calls)
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dielec : 0.00s CPU 0.00s WALL ( 1 calls)
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zstar_eu : 0.00s CPU 0.00s WALL ( 1 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls)
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phqscf : 0.28s CPU 0.30s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 0.28s CPU 0.30s WALL ( 1 calls)
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solve_linter : 0.28s CPU 0.29s WALL ( 2 calls)
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drhodv : 0.00s CPU 0.00s WALL ( 2 calls)
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add_zstar_ue : 0.00s CPU 0.00s WALL ( 2 calls)
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dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls)
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dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls)
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d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
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dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls)
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phqscf : 0.28s CPU 0.30s WALL ( 1 calls)
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solve_linter : 0.28s CPU 0.29s WALL ( 2 calls)
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solve_linter : 0.28s CPU 0.29s WALL ( 2 calls)
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dvqpsi_us : 0.00s CPU 0.01s WALL ( 24 calls)
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ortho : 0.00s CPU 0.00s WALL ( 90 calls)
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cgsolve : 0.21s CPU 0.22s WALL ( 90 calls)
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incdrhoscf : 0.03s CPU 0.02s WALL ( 84 calls)
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vpsifft : 0.00s CPU 0.01s WALL ( 42 calls)
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dv_of_drho : 0.00s CPU 0.00s WALL ( 42 calls)
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mix_pot : 0.01s CPU 0.01s WALL ( 14 calls)
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psymdvscf : 0.12s CPU 0.13s WALL ( 9 calls)
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dvqpsi_us : 0.00s CPU 0.01s WALL ( 24 calls)
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dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 24 calls)
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cgsolve : 0.21s CPU 0.22s WALL ( 90 calls)
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ch_psi : 0.20s CPU 0.21s WALL ( 979 calls)
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ch_psi : 0.20s CPU 0.21s WALL ( 979 calls)
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h_psi : 0.17s CPU 0.18s WALL ( 979 calls)
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last : 0.02s CPU 0.02s WALL ( 979 calls)
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h_psi : 0.17s CPU 0.18s WALL ( 979 calls)
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add_vuspsi : 0.00s CPU 0.01s WALL ( 979 calls)
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incdrhoscf : 0.03s CPU 0.02s WALL ( 84 calls)
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General routines
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calbec : 0.02s CPU 0.02s WALL ( 2032 calls)
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fft : 0.00s CPU 0.00s WALL ( 130 calls)
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ffts : 0.00s CPU 0.00s WALL ( 36 calls)
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fftw : 0.16s CPU 0.16s WALL ( 8408 calls)
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davcio : 0.00s CPU 0.01s WALL ( 460 calls)
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write_rec : 0.02s CPU 0.02s WALL ( 16 calls)
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PHONON : 0.63s CPU 0.65s WALL
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This run was terminated on: 14: 1:34 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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