mirror of https://gitlab.com/QEF/q-e.git
2195 lines
79 KiB
Plaintext
2195 lines
79 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:35:56
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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path-images division: nimage = 2
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R & G space division: proc/nbgrp/npool/nimage = 2
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/alas.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 120 120 42 1221 1221 229
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Max 121 121 43 1224 1224 230
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Sum 241 241 85 2445 2445 459
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Dynamical matrices for ( 4, 4, 4) uniform grid of q-points
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( 8q-points):
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N xq(1) xq(2) xq(3)
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1 0.000000000 0.000000000 0.000000000
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2 -0.250000000 0.250000000 -0.250000000
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3 0.500000000 -0.500000000 0.500000000
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4 0.000000000 0.500000000 0.000000000
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5 0.750000000 -0.250000000 0.750000000
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6 0.500000000 0.000000000 0.500000000
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7 0.000000000 -1.000000000 0.000000000
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8 -0.500000000 -1.000000000 0.000000000
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Image parallelization. There are 2 images and 38 representations
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The estimated total work is 336 self-consistent (scf) runs
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I am image number 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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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 : 0.25s CPU 0.26s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 0.3 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 : 0.4 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 : 0.4 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 : 0.5 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 : 0.5 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 : 0.6 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 : 0.6 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 : 0.7 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 : 0.8 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 : 0.8 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 : 0.9 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 : 0.9 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 : 1.0 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 : 1.0 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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Calculation of q = -0.2500000 0.2500000 -0.2500000
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 120 120 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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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 16.0000 Ry
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charge density cutoff = 64.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Al read from file:
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/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for As read from file:
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/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
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MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 525 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Al 3.00 26.98000 Al( 1.00)
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As 5.00 74.92000 As( 1.00)
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24 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 20
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000
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k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000
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k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000
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k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000
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k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
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k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
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k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000
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k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000
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k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000
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k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
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k( 11) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000
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k( 12) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
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k( 13) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1875000
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k( 14) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0000000
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k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000
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k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000
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k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000
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k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000
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k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000
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k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000
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Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
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Estimated max dynamical RAM per process > 0.51MB
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Estimated total allocated dynamical RAM > 1.02MB
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/_ph0/alas.save/charge-density.dat
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Starting wfc are 8 atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-10, avg # of iterations = 11.0
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total cpu time spent up to now is 0.2 secs
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End of band structure calculation
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k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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k = 0.0000 0.5000 0.0000 ( 311 PWs) bands (ev):
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-6.1430 1.9396 3.7847 3.7847
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k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k = 0.0000 0.5000 0.5000 ( 315 PWs) bands (ev):
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-5.5287 0.5005 2.1485 4.2663
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k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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k =-0.5000 0.5000-0.5000 ( 302 PWs) bands (ev):
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-5.4218 -0.6403 4.3483 4.3483
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k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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k =-0.5000 0.0000-0.5000 ( 315 PWs) bands (ev):
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-5.5287 0.5005 2.1485 4.2663
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k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
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-6.3575 1.7035 4.6970 4.6970
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k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
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-6.9797 5.1761 5.1761 5.1761
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k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k =-1.0000 0.0000 0.0000 ( 302 PWs) bands (ev):
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-4.8217 -0.4470 2.9274 2.9274
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k =-0.7500 0.2500-0.2500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k =-1.0000 0.5000-0.5000 ( 315 PWs) bands (ev):
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-5.5287 0.5005 2.1485 4.2663
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k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev):
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-5.1819 -0.0415 2.3125 3.5086
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k =-0.5000 0.0000-1.0000 ( 308 PWs) bands (ev):
|
|
|
|
-4.7852 -0.0517 1.7949 2.1910
|
|
|
|
k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.0000 0.0000 0.5000 ( 311 PWs) bands (ev):
|
|
|
|
-6.1430 1.9396 3.7847 3.7847
|
|
|
|
k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 302 PWs) bands (ev):
|
|
|
|
-5.4218 -0.6403 4.3483 4.3483
|
|
|
|
highest occupied level (ev): 4.6970
|
|
|
|
Writing output data file alas.save
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.5000 a.u.
|
|
unit-cell volume = 289.4062 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 16.0000 Ry
|
|
charge density cut-off = 64.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( -0.2500000 0.2500000 -0.2500000 )
|
|
|
|
6 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
|
|
number of k points= 20
|
|
|
|
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_3v (3m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 4 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 L_1 To be done
|
|
|
|
Representation 2 1 modes -A_1 L_1 To be done
|
|
|
|
Representation 3 2 modes -E L_3 To be done
|
|
|
|
Representation 4 2 modes -E L_3 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 1.26s CPU 1.32s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1.4 secs av.it.: 6.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.084E-03
|
|
|
|
iter # 2 total cpu time : 1.4 secs av.it.: 7.6
|
|
thresh= 5.554E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.965E-02
|
|
|
|
iter # 3 total cpu time : 1.4 secs av.it.: 6.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.334E-06
|
|
|
|
iter # 4 total cpu time : 1.5 secs av.it.: 7.2
|
|
thresh= 2.517E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.380E-07
|
|
|
|
iter # 5 total cpu time : 1.5 secs av.it.: 7.6
|
|
thresh= 3.714E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.454E-09
|
|
|
|
iter # 6 total cpu time : 1.6 secs av.it.: 7.0
|
|
thresh= 6.674E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.717E-10
|
|
|
|
iter # 7 total cpu time : 1.6 secs av.it.: 7.2
|
|
thresh= 2.172E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.731E-11
|
|
|
|
iter # 8 total cpu time : 1.7 secs av.it.: 7.2
|
|
thresh= 6.108E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.132E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1.7 secs av.it.: 5.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.514E-04
|
|
|
|
iter # 2 total cpu time : 1.8 secs av.it.: 7.6
|
|
thresh= 2.552E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.928E-03
|
|
|
|
iter # 3 total cpu time : 1.8 secs av.it.: 6.2
|
|
thresh= 7.699E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.208E-07
|
|
|
|
iter # 4 total cpu time : 1.9 secs av.it.: 8.2
|
|
thresh= 4.699E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.970E-09
|
|
|
|
iter # 5 total cpu time : 1.9 secs av.it.: 8.1
|
|
thresh= 8.348E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.212E-10
|
|
|
|
iter # 6 total cpu time : 1.9 secs av.it.: 7.4
|
|
thresh= 2.283E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.038E-09
|
|
|
|
iter # 7 total cpu time : 2.0 secs av.it.: 6.9
|
|
thresh= 3.223E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.551E-11
|
|
|
|
iter # 8 total cpu time : 2.0 secs av.it.: 7.6
|
|
thresh= 3.938E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.433E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 2.1 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.311E-06
|
|
|
|
iter # 2 total cpu time : 2.2 secs av.it.: 9.2
|
|
thresh= 1.145E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.088E-08
|
|
|
|
iter # 3 total cpu time : 2.3 secs av.it.: 9.2
|
|
thresh= 3.015E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.906E-11
|
|
|
|
iter # 4 total cpu time : 2.4 secs av.it.: 9.2
|
|
thresh= 9.437E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.651E-12
|
|
|
|
iter # 5 total cpu time : 2.5 secs av.it.: 9.0
|
|
thresh= 1.285E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.874E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 2.6 secs av.it.: 5.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.108E-07
|
|
|
|
iter # 2 total cpu time : 2.7 secs av.it.: 9.4
|
|
thresh= 3.328E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.511E-09
|
|
|
|
iter # 3 total cpu time : 2.8 secs av.it.: 9.2
|
|
thresh= 6.717E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.323E-10
|
|
|
|
iter # 4 total cpu time : 2.9 secs av.it.: 9.1
|
|
thresh= 1.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.943E-12
|
|
|
|
iter # 5 total cpu time : 3.0 secs av.it.: 8.8
|
|
thresh= 2.635E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.124E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 4
|
|
List of q in the star:
|
|
1 -0.250000000 0.250000000 -0.250000000
|
|
2 0.250000000 -0.250000000 -0.250000000
|
|
3 -0.250000000 -0.250000000 0.250000000
|
|
4 0.250000000 0.250000000 0.250000000
|
|
In addition there is the -q list:
|
|
1 0.250000000 -0.250000000 0.250000000
|
|
2 -0.250000000 0.250000000 0.250000000
|
|
3 0.250000000 0.250000000 -0.250000000
|
|
4 -0.250000000 -0.250000000 -0.250000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( -0.250000000 0.250000000 -0.250000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 1.761214 [THz] = 58.747782 [cm-1]
|
|
freq ( 2) = 1.761214 [THz] = 58.747782 [cm-1]
|
|
freq ( 3) = 4.534095 [THz] = 151.241127 [cm-1]
|
|
freq ( 4) = 11.004844 [THz] = 367.082097 [cm-1]
|
|
freq ( 5) = 11.004844 [THz] = 367.082097 [cm-1]
|
|
freq ( 6) = 12.136604 [THz] = 404.833529 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_3v (3m) point group:
|
|
|
|
freq ( 1 - 2) = 58.7 [cm-1] --> E L_3
|
|
freq ( 3 - 3) = 151.2 [cm-1] --> A_1 L_1
|
|
freq ( 4 - 5) = 367.1 [cm-1] --> E L_3
|
|
freq ( 6 - 6) = 404.8 [cm-1] --> A_1 L_1
|
|
|
|
Calculation of q = 0.5000000 -0.5000000 0.5000000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 120 120 42 1221 1221 267
|
|
Max 121 121 43 1224 1224 270
|
|
Sum 241 241 85 2445 2445 537
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.5000 a.u.
|
|
unit-cell volume = 289.4062 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 16.0000 Ry
|
|
charge density cutoff = 64.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
As 5.00 74.92000 As( 1.00)
|
|
|
|
24 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 10
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000
|
|
k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000
|
|
k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000
|
|
k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000
|
|
k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000
|
|
k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000
|
|
k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000
|
|
k( 8) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000
|
|
k( 9) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.3750000
|
|
k( 10) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000
|
|
|
|
Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
|
|
|
|
Estimated max dynamical RAM per process > 0.51MB
|
|
|
|
Estimated total allocated dynamical RAM > 1.02MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/alas.save/charge-density.dat
|
|
|
|
Starting wfc are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.6
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.7500-0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.7500-0.2500 1.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500-0.7500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.7500 0.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
highest occupied level (ev): 4.6970
|
|
|
|
Writing output data file alas.save
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.5000 a.u.
|
|
unit-cell volume = 289.4062 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 16.0000 Ry
|
|
charge density cut-off = 64.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.5000000 -0.5000000 0.5000000 )
|
|
|
|
7 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
|
|
number of k points= 10
|
|
|
|
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_3v (3m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 4 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 L_1 To be done
|
|
|
|
Representation 2 1 modes -A_1 L_1 To be done
|
|
|
|
Representation 3 2 modes -E L_3 To be done
|
|
|
|
Representation 4 2 modes -E L_3 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 3.03s CPU 3.22s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 3.2 secs av.it.: 6.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.569E-04
|
|
|
|
iter # 2 total cpu time : 3.3 secs av.it.: 8.2
|
|
thresh= 1.889E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-03
|
|
|
|
iter # 3 total cpu time : 3.3 secs av.it.: 7.4
|
|
thresh= 3.197E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.259E-08
|
|
|
|
iter # 4 total cpu time : 3.3 secs av.it.: 8.0
|
|
thresh= 2.293E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.120E-09
|
|
|
|
iter # 5 total cpu time : 3.3 secs av.it.: 7.4
|
|
thresh= 9.011E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.293E-11
|
|
|
|
iter # 6 total cpu time : 3.4 secs av.it.: 8.4
|
|
thresh= 6.552E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.553E-12
|
|
|
|
iter # 7 total cpu time : 3.4 secs av.it.: 8.0
|
|
thresh= 2.134E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.070E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 3.4 secs av.it.: 5.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.799E-05
|
|
|
|
iter # 2 total cpu time : 3.5 secs av.it.: 8.2
|
|
thresh= 7.615E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.451E-04
|
|
|
|
iter # 3 total cpu time : 3.5 secs av.it.: 7.4
|
|
thresh= 1.205E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.734E-07
|
|
|
|
iter # 4 total cpu time : 3.5 secs av.it.: 7.6
|
|
thresh= 8.206E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.035E-09
|
|
|
|
iter # 5 total cpu time : 3.6 secs av.it.: 8.0
|
|
thresh= 6.352E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.159E-11
|
|
|
|
iter # 6 total cpu time : 3.6 secs av.it.: 8.4
|
|
thresh= 8.461E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.226E-12
|
|
|
|
iter # 7 total cpu time : 3.7 secs av.it.: 8.2
|
|
thresh= 1.107E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.358E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 3.8 secs av.it.: 6.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.539E-06
|
|
|
|
iter # 2 total cpu time : 3.8 secs av.it.: 9.2
|
|
thresh= 1.241E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.304E-07
|
|
|
|
iter # 3 total cpu time : 3.9 secs av.it.: 9.0
|
|
thresh= 3.611E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.951E-11
|
|
|
|
iter # 4 total cpu time : 3.9 secs av.it.: 9.2
|
|
thresh= 9.461E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.026E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 4.0 secs av.it.: 4.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.480E-07
|
|
|
|
iter # 2 total cpu time : 4.0 secs av.it.: 9.0
|
|
thresh= 3.847E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.827E-09
|
|
|
|
iter # 3 total cpu time : 4.1 secs av.it.: 9.0
|
|
thresh= 9.395E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.470E-10
|
|
|
|
iter # 4 total cpu time : 4.1 secs av.it.: 9.1
|
|
thresh= 1.212E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.522E-12
|
|
|
|
iter # 5 total cpu time : 4.2 secs av.it.: 8.3
|
|
thresh= 2.743E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.741E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 4
|
|
List of q in the star:
|
|
1 0.500000000 -0.500000000 0.500000000
|
|
2 -0.500000000 0.500000000 0.500000000
|
|
3 0.500000000 0.500000000 -0.500000000
|
|
4 -0.500000000 -0.500000000 -0.500000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.500000000 -0.500000000 0.500000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 2.016390 [THz] = 67.259545 [cm-1]
|
|
freq ( 2) = 2.016390 [THz] = 67.259545 [cm-1]
|
|
freq ( 3) = 6.494357 [THz] = 216.628437 [cm-1]
|
|
freq ( 4) = 10.940872 [THz] = 364.948217 [cm-1]
|
|
freq ( 5) = 10.940872 [THz] = 364.948217 [cm-1]
|
|
freq ( 6) = 11.551694 [THz] = 385.323024 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_3v (3m) point group:
|
|
|
|
freq ( 1 - 2) = 67.3 [cm-1] --> E L_3
|
|
freq ( 3 - 3) = 216.6 [cm-1] --> A_1 L_1
|
|
freq ( 4 - 5) = 364.9 [cm-1] --> E L_3
|
|
freq ( 6 - 6) = 385.3 [cm-1] --> A_1 L_1
|
|
|
|
Calculation of q = 0.0000000 0.5000000 0.0000000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 120 120 42 1221 1221 264
|
|
Max 121 121 43 1224 1224 267
|
|
Sum 241 241 85 2445 2445 531
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.5000 a.u.
|
|
unit-cell volume = 289.4062 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 16.0000 Ry
|
|
charge density cutoff = 64.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
As 5.00 74.92000 As( 1.00)
|
|
|
|
24 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 24
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000
|
|
k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000
|
|
k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000
|
|
k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000
|
|
k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000
|
|
k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
|
|
k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000
|
|
k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000
|
|
k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000
|
|
k( 11) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000
|
|
k( 12) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000
|
|
k( 13) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000
|
|
k( 14) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000
|
|
k( 15) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.1250000
|
|
k( 16) = ( -0.2500000 1.2500000 -0.2500000), wk = 0.0000000
|
|
k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000
|
|
k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000
|
|
k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000
|
|
k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000
|
|
k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000
|
|
k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000
|
|
k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000
|
|
k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
|
|
|
|
Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
|
|
|
|
Estimated max dynamical RAM per process > 0.51MB
|
|
|
|
Estimated total allocated dynamical RAM > 1.02MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/alas.save/charge-density.dat
|
|
|
|
Starting wfc are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.7
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500 0.7500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k =-0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.2500 0.7500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500 1.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.2500 0.7500-0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500 1.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
highest occupied level (ev): 4.6970
|
|
|
|
Writing output data file alas.save
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.5000 a.u.
|
|
unit-cell volume = 289.4062 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 16.0000 Ry
|
|
charge density cut-off = 64.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.5000000 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= 24
|
|
|
|
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_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 2 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 3 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
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 : 4.16s CPU 4.52s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 4.6 secs av.it.: 6.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.919E-03
|
|
|
|
iter # 2 total cpu time : 4.6 secs av.it.: 8.0
|
|
thresh= 4.381E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.597E-02
|
|
|
|
iter # 3 total cpu time : 4.7 secs av.it.: 7.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.108E-06
|
|
|
|
iter # 4 total cpu time : 4.7 secs av.it.: 8.3
|
|
thresh= 1.452E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.578E-08
|
|
|
|
iter # 5 total cpu time : 4.8 secs av.it.: 8.7
|
|
thresh= 1.606E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.158E-11
|
|
|
|
iter # 6 total cpu time : 4.9 secs av.it.: 8.2
|
|
thresh= 8.460E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.928E-11
|
|
|
|
iter # 7 total cpu time : 4.9 secs av.it.: 7.1
|
|
thresh= 9.964E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.226E-11
|
|
|
|
iter # 8 total cpu time : 5.0 secs av.it.: 7.2
|
|
thresh= 5.679E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.114E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 5.0 secs av.it.: 5.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.751E-04
|
|
|
|
iter # 2 total cpu time : 5.1 secs av.it.: 8.0
|
|
thresh= 1.937E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.908E-03
|
|
|
|
iter # 3 total cpu time : 5.1 secs av.it.: 6.7
|
|
thresh= 5.393E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.668E-07
|
|
|
|
iter # 4 total cpu time : 5.2 secs av.it.: 7.8
|
|
thresh= 7.528E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.601E-09
|
|
|
|
iter # 5 total cpu time : 5.3 secs av.it.: 8.7
|
|
thresh= 7.484E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.285E-11
|
|
|
|
iter # 6 total cpu time : 5.3 secs av.it.: 8.3
|
|
thresh= 7.270E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.730E-12
|
|
|
|
iter # 7 total cpu time : 5.4 secs av.it.: 7.9
|
|
thresh= 2.780E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.587E-11
|
|
|
|
iter # 8 total cpu time : 5.4 secs av.it.: 6.9
|
|
thresh= 3.983E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.867E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 5.5 secs av.it.: 5.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.766E-06
|
|
|
|
iter # 2 total cpu time : 5.5 secs av.it.: 8.4
|
|
thresh= 2.961E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.179E-06
|
|
|
|
iter # 3 total cpu time : 5.6 secs av.it.: 8.2
|
|
thresh= 1.086E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.850E-10
|
|
|
|
iter # 4 total cpu time : 5.6 secs av.it.: 8.0
|
|
thresh= 1.962E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.528E-11
|
|
|
|
iter # 5 total cpu time : 5.7 secs av.it.: 8.2
|
|
thresh= 3.908E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.631E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 5.8 secs av.it.: 4.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.095E-06
|
|
|
|
iter # 2 total cpu time : 5.8 secs av.it.: 8.4
|
|
thresh= 1.046E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.263E-07
|
|
|
|
iter # 3 total cpu time : 5.9 secs av.it.: 8.3
|
|
thresh= 3.554E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.599E-10
|
|
|
|
iter # 4 total cpu time : 5.9 secs av.it.: 7.9
|
|
thresh= 2.569E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.110E-11
|
|
|
|
iter # 5 total cpu time : 6.0 secs av.it.: 7.9
|
|
thresh= 4.594E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.831E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 6.0 secs av.it.: 4.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.095E-06
|
|
|
|
iter # 2 total cpu time : 6.1 secs av.it.: 8.4
|
|
thresh= 1.046E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.261E-07
|
|
|
|
iter # 3 total cpu time : 6.2 secs av.it.: 8.2
|
|
thresh= 3.552E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.596E-10
|
|
|
|
iter # 4 total cpu time : 6.3 secs av.it.: 7.9
|
|
thresh= 2.568E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.115E-11
|
|
|
|
iter # 5 total cpu time : 6.4 secs av.it.: 7.8
|
|
thresh= 4.599E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.785E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 6.4 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.766E-06
|
|
|
|
iter # 2 total cpu time : 6.5 secs av.it.: 8.4
|
|
thresh= 2.961E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.179E-06
|
|
|
|
iter # 3 total cpu time : 6.5 secs av.it.: 8.1
|
|
thresh= 1.086E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.848E-10
|
|
|
|
iter # 4 total cpu time : 6.6 secs av.it.: 8.0
|
|
thresh= 1.962E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.525E-11
|
|
|
|
iter # 5 total cpu time : 6.6 secs av.it.: 8.2
|
|
thresh= 3.905E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.624E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.000000000 0.500000000 0.000000000
|
|
2 -0.500000000 0.000000000 0.000000000
|
|
3 0.000000000 -0.500000000 0.000000000
|
|
4 0.000000000 0.000000000 0.500000000
|
|
5 0.000000000 0.000000000 -0.500000000
|
|
6 0.500000000 0.000000000 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.500000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 2.421101 [THz] = 80.759230 [cm-1]
|
|
freq ( 2) = 2.421101 [THz] = 80.759230 [cm-1]
|
|
freq ( 3) = 4.606324 [THz] = 153.650423 [cm-1]
|
|
freq ( 4) = 10.666710 [THz] = 355.803149 [cm-1]
|
|
freq ( 5) = 10.666710 [THz] = 355.803149 [cm-1]
|
|
freq ( 6) = 12.371391 [THz] = 412.665187 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 80.8 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 2 - 2) = 80.8 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 3 - 3) = 153.7 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 4 - 4) = 355.8 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 5 - 5) = 355.8 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 6 - 6) = 412.7 [cm-1] --> A_1 D_1 S_1
|
|
|
|
Calculation of q = 0.7500000 -0.2500000 0.7500000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 120 120 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
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 16.0000 Ry
|
|
charge density cutoff = 64.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
As 5.00 74.92000 As( 1.00)
|
|
|
|
24 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 40
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000
|
|
k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000
|
|
k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000
|
|
k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
|
|
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000
|
|
k( 8) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000
|
|
k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000
|
|
k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000
|
|
k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000
|
|
k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000
|
|
k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000
|
|
k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000
|
|
k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 17) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000
|
|
k( 18) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000
|
|
k( 19) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000
|
|
k( 20) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000
|
|
k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000
|
|
k( 22) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000
|
|
k( 23) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000
|
|
k( 24) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000
|
|
k( 26) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000
|
|
k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000
|
|
k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000
|
|
k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000
|
|
k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000
|
|
k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000
|
|
k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000
|
|
k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000
|
|
k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000
|
|
k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000
|
|
k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000
|
|
k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000
|
|
k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000
|
|
k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
|
|
|
|
Estimated max dynamical RAM per process > 0.51MB
|
|
|
|
Estimated total allocated dynamical RAM > 1.02MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/alas.save/charge-density.dat
|
|
|
|
Starting wfc are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.0
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 1.0000 0.0000 1.0000 ( 302 PWs) bands (ev):
|
|
|
|
-4.8217 -0.4470 2.9274 2.9274
|
|
|
|
k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 1.0000 0.0000 1.5000 ( 308 PWs) bands (ev):
|
|
|
|
-4.7852 -0.0517 1.7949 2.1910
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.5000 0.0000 0.5000 ( 315 PWs) bands (ev):
|
|
|
|
-5.5287 0.5005 2.1485 4.2663
|
|
|
|
k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.5000-0.5000 1.0000 ( 315 PWs) bands (ev):
|
|
|
|
-5.5287 0.5005 2.1485 4.2663
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 302 PWs) bands (ev):
|
|
|
|
-5.4218 -0.6403 4.3483 4.3483
|
|
|
|
k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 1.0000 0.0000 0.5000 ( 308 PWs) bands (ev):
|
|
|
|
-4.7852 -0.0517 1.7949 2.1910
|
|
|
|
k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-6.3575 1.7035 4.6970 4.6970
|
|
|
|
k = 1.0000-0.5000 1.0000 ( 311 PWs) bands (ev):
|
|
|
|
-6.1430 1.9396 3.7847 3.7847
|
|
|
|
k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.5000 0.0000 0.0000 ( 311 PWs) bands (ev):
|
|
|
|
-6.1430 1.9396 3.7847 3.7847
|
|
|
|
k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.5000-0.5000 1.5000 ( 302 PWs) bands (ev):
|
|
|
|
-5.4218 -0.6403 4.3483 4.3483
|
|
|
|
k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.5000-1.0000 1.0000 ( 311 PWs) bands (ev):
|
|
|
|
-6.1430 1.9396 3.7847 3.7847
|
|
|
|
k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.0000-0.5000 1.0000 ( 308 PWs) bands (ev):
|
|
|
|
-4.7852 -0.0517 1.7949 2.1910
|
|
|
|
k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 302 PWs) bands (ev):
|
|
|
|
-5.4218 -0.6403 4.3483 4.3483
|
|
|
|
k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 1.0000 0.5000 1.0000 ( 311 PWs) bands (ev):
|
|
|
|
-6.1430 1.9396 3.7847 3.7847
|
|
|
|
k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.5000-0.5000 0.0000 ( 315 PWs) bands (ev):
|
|
|
|
-5.5287 0.5005 2.1485 4.2663
|
|
|
|
k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 302 PWs) bands (ev):
|
|
|
|
-4.8217 -0.4470 2.9274 2.9274
|
|
|
|
k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 1.0000-0.5000 1.5000 ( 315 PWs) bands (ev):
|
|
|
|
-5.5287 0.5005 2.1485 4.2663
|
|
|
|
k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.5000 0.0000 1.5000 ( 315 PWs) bands (ev):
|
|
|
|
-5.5287 0.5005 2.1485 4.2663
|
|
|
|
k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.5000 0.5000 1.0000 ( 315 PWs) bands (ev):
|
|
|
|
-5.5287 0.5005 2.1485 4.2663
|
|
|
|
k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 0.5000-1.0000 0.5000 ( 315 PWs) bands (ev):
|
|
|
|
-5.5287 0.5005 2.1485 4.2663
|
|
|
|
k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev):
|
|
|
|
-5.1819 -0.0415 2.3125 3.5086
|
|
|
|
k = 1.0000-1.0000 1.0000 ( 331 PWs) bands (ev):
|
|
|
|
-6.9797 5.1761 5.1761 5.1761
|
|
|
|
highest occupied level (ev): 4.6970
|
|
|
|
Writing output data file alas.save
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.5000 a.u.
|
|
unit-cell volume = 289.4062 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 16.0000 Ry
|
|
charge density cut-off = 64.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.7500000 -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'' Not done in this run
|
|
|
|
Representation 6 1 modes -A'' Not done in this run
|
|
|
|
Compute atoms: 1, 2,
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 6.38s CPU 7.11s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 7.2 secs av.it.: 6.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-04
|
|
|
|
iter # 2 total cpu time : 7.3 secs av.it.: 8.7
|
|
thresh= 1.044E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.311E-04
|
|
|
|
iter # 3 total cpu time : 7.4 secs av.it.: 7.8
|
|
thresh= 1.520E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.033E-06
|
|
|
|
iter # 4 total cpu time : 7.5 secs av.it.: 8.5
|
|
thresh= 1.017E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.459E-09
|
|
|
|
iter # 5 total cpu time : 7.6 secs av.it.: 8.7
|
|
thresh= 8.636E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.044E-10
|
|
|
|
iter # 6 total cpu time : 7.7 secs av.it.: 8.6
|
|
thresh= 2.459E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.956E-12
|
|
|
|
iter # 7 total cpu time : 7.8 secs av.it.: 8.6
|
|
thresh= 3.155E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.216E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 7.8 secs av.it.: 5.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-05
|
|
|
|
iter # 2 total cpu time : 7.9 secs av.it.: 8.8
|
|
thresh= 5.700E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.416E-05
|
|
|
|
iter # 3 total cpu time : 8.0 secs av.it.: 7.8
|
|
thresh= 8.010E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-07
|
|
|
|
iter # 4 total cpu time : 8.1 secs av.it.: 8.2
|
|
thresh= 5.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.893E-09
|
|
|
|
iter # 5 total cpu time : 8.2 secs av.it.: 8.5
|
|
thresh= 6.240E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.760E-10
|
|
|
|
iter # 6 total cpu time : 8.3 secs av.it.: 8.7
|
|
thresh= 1.661E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.660E-11
|
|
|
|
iter # 7 total cpu time : 8.4 secs av.it.: 8.7
|
|
thresh= 4.074E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.743E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 8.4 secs av.it.: 6.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.537E-04
|
|
|
|
iter # 2 total cpu time : 8.5 secs av.it.: 8.7
|
|
thresh= 1.240E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.325E-04
|
|
|
|
iter # 3 total cpu time : 8.6 secs av.it.: 7.8
|
|
thresh= 1.824E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.125E-06
|
|
|
|
iter # 4 total cpu time : 8.7 secs av.it.: 8.4
|
|
thresh= 1.061E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.383E-09
|
|
|
|
iter # 5 total cpu time : 8.8 secs av.it.: 8.8
|
|
thresh= 7.990E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.601E-10
|
|
|
|
iter # 6 total cpu time : 8.9 secs av.it.: 8.5
|
|
thresh= 2.367E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.256E-11
|
|
|
|
iter # 7 total cpu time : 9.0 secs av.it.: 8.4
|
|
thresh= 3.545E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.821E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 9.0 secs av.it.: 5.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.536E-06
|
|
|
|
iter # 2 total cpu time : 9.1 secs av.it.: 8.9
|
|
thresh= 3.088E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-05
|
|
|
|
iter # 3 total cpu time : 9.2 secs av.it.: 8.2
|
|
thresh= 3.330E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.916E-07
|
|
|
|
iter # 4 total cpu time : 9.3 secs av.it.: 8.2
|
|
thresh= 6.258E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.967E-09
|
|
|
|
iter # 5 total cpu time : 9.4 secs av.it.: 8.6
|
|
thresh= 5.447E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.110E-10
|
|
|
|
iter # 6 total cpu time : 9.5 secs av.it.: 8.7
|
|
thresh= 1.453E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.069E-11
|
|
|
|
iter # 7 total cpu time : 9.6 secs av.it.: 8.7
|
|
thresh= 3.269E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.710E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Not diagonalizing because representation 5 is not done
|
|
|
|
init_run : 0.08s CPU 0.11s WALL ( 4 calls)
|
|
electrons : 0.61s CPU 0.67s WALL ( 4 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
potinit : 0.00s CPU 0.01s WALL ( 4 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.61s CPU 0.67s WALL ( 4 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.08s CPU 0.09s WALL ( 1809 calls)
|
|
cegterg : 0.53s CPU 0.57s WALL ( 94 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 4.66s CPU 5.15s WALL ( 16197 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 1056 calls)
|
|
cdiaghg : 0.06s CPU 0.07s WALL ( 1150 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 4.62s CPU 5.09s WALL ( 16197 calls)
|
|
h_psi:calbec : 0.35s CPU 0.34s WALL ( 16197 calls)
|
|
vloc_psi : 3.95s CPU 4.46s WALL ( 16197 calls)
|
|
add_vuspsi : 0.26s CPU 0.25s WALL ( 16197 calls)
|
|
|
|
General routines
|
|
calbec : 0.64s CPU 0.62s WALL ( 32662 calls)
|
|
fft : 0.04s CPU 0.04s WALL ( 542 calls)
|
|
ffts : 0.03s CPU 0.02s WALL ( 386 calls)
|
|
fftw : 3.95s CPU 4.52s WALL ( 141794 calls)
|
|
davcio : 0.08s CPU 0.09s WALL ( 8711 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 1.07s CPU 1.33s WALL ( 142722 calls)
|
|
|
|
PHONON : 8.72s CPU 9.58s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.02s CPU 0.02s WALL ( 5 calls)
|
|
phq_init : 0.16s CPU 0.16s WALL ( 5 calls)
|
|
|
|
phq_init : 0.16s CPU 0.16s WALL ( 5 calls)
|
|
init_vloc : 0.00s CPU 0.01s WALL ( 5 calls)
|
|
init_us_1 : 0.04s CPU 0.05s WALL ( 5 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.06s CPU 0.06s WALL ( 5 calls)
|
|
phqscf : 7.02s CPU 7.76s WALL ( 5 calls)
|
|
dynmatrix : 0.01s CPU 0.02s WALL ( 5 calls)
|
|
|
|
phqscf : 7.02s CPU 7.76s WALL ( 5 calls)
|
|
solve_linter : 6.94s CPU 7.65s WALL ( 20 calls)
|
|
drhodv : 0.05s CPU 0.05s WALL ( 20 calls)
|
|
|
|
dynmat0 : 0.06s CPU 0.06s WALL ( 5 calls)
|
|
dynmat_us : 0.04s CPU 0.04s WALL ( 5 calls)
|
|
d2ionq : 0.01s CPU 0.01s WALL ( 5 calls)
|
|
|
|
dynmat_us : 0.04s CPU 0.04s WALL ( 5 calls)
|
|
|
|
phqscf : 7.02s CPU 7.76s WALL ( 5 calls)
|
|
solve_linter : 6.94s CPU 7.65s WALL ( 20 calls)
|
|
|
|
solve_linter : 6.94s CPU 7.65s WALL ( 20 calls)
|
|
dvqpsi_us : 0.15s CPU 0.12s WALL ( 266 calls)
|
|
ortho : 0.03s CPU 0.04s WALL ( 1602 calls)
|
|
cgsolve : 5.28s CPU 5.78s WALL ( 1602 calls)
|
|
incdrhoscf : 0.37s CPU 0.49s WALL ( 1596 calls)
|
|
vpsifft : 0.39s CPU 0.42s WALL ( 1312 calls)
|
|
dv_of_drho : 0.05s CPU 0.04s WALL ( 174 calls)
|
|
mix_pot : 0.06s CPU 0.06s WALL ( 127 calls)
|
|
psymdvscf : 0.53s CPU 0.52s WALL ( 122 calls)
|
|
|
|
dvqpsi_us : 0.15s CPU 0.12s WALL ( 266 calls)
|
|
dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 266 calls)
|
|
|
|
cgsolve : 5.28s CPU 5.78s WALL ( 1602 calls)
|
|
ch_psi : 4.96s CPU 5.47s WALL ( 14953 calls)
|
|
|
|
ch_psi : 4.96s CPU 5.47s WALL ( 14953 calls)
|
|
h_psi : 4.66s CPU 5.15s WALL ( 16197 calls)
|
|
last : 0.65s CPU 0.64s WALL ( 14953 calls)
|
|
|
|
h_psi : 4.66s CPU 5.15s WALL ( 16197 calls)
|
|
add_vuspsi : 0.26s CPU 0.25s WALL ( 16197 calls)
|
|
|
|
incdrhoscf : 0.37s CPU 0.49s WALL ( 1596 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 0.64s CPU 0.62s WALL ( 32662 calls)
|
|
fft : 0.04s CPU 0.04s WALL ( 542 calls)
|
|
ffts : 0.03s CPU 0.02s WALL ( 386 calls)
|
|
fftw : 3.95s CPU 4.52s WALL ( 141794 calls)
|
|
davcio : 0.08s CPU 0.09s WALL ( 8711 calls)
|
|
write_rec : 0.18s CPU 0.22s WALL ( 147 calls)
|
|
|
|
|
|
PHONON : 8.72s CPU 9.58s WALL
|
|
|
|
|
|
This run was terminated on: 14:36: 6 7Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|