mirror of https://gitlab.com/QEF/q-e.git
1842 lines
74 KiB
Plaintext
1842 lines
74 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:29: 7
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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/_ph0/alas.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 120 120 48 1221 1221 322
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Max 121 121 49 1224 1224 323
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Sum 241 241 97 2445 2445 645
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8 / 8 q-points for this run, from 1 to 8:
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N xq(1) xq(2) xq(3)
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1 0.000000000 0.000000000 0.000000000
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2 -0.250000000 0.250000000 -0.250000000
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3 0.500000000 -0.500000000 0.500000000
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4 0.000000000 0.500000000 0.000000000
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5 0.750000000 -0.250000000 0.750000000
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6 0.500000000 0.000000000 0.500000000
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7 0.000000000 -1.000000000 0.000000000
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8 -0.500000000 -1.000000000 0.000000000
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Calculation of q = 0.0000000 0.0000000 0.0000000
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Restart after Phonon calculation
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bravais-lattice index = 2
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lattice parameter (alat) = 10.5000 a.u.
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unit-cell volume = 289.4062 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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kinetic-energy cut-off = 16.0000 Ry
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charge density cut-off = 64.0000 Ry
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convergence threshold = 1.0E-12
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (alat units)
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1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( 0.0000000 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= 40
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PseudoPot. # 1 for Al read from file:
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/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for As read from file:
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/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
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MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 525 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Mode symmetry, 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 Done
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Representation 2 3 modes -T_2 G_15 P_4 Done
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PHONON : 0.15s CPU 0.17s WALL
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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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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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bravais-lattice index = 2
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lattice parameter (alat) = 10.5000 a.u.
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unit-cell volume = 289.4062 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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kinetic-energy cut-off = 16.0000 Ry
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charge density cut-off = 64.0000 Ry
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convergence threshold = 1.0E-12
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (alat units)
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1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( -0.2500000 0.2500000 -0.2500000 )
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6 Sym.Ops. (no q -> -q+G )
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G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
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number of k points= 20
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PseudoPot. # 1 for Al read from file:
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/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for As read from file:
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/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
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MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 525 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Mode symmetry, C_3v (3m) point group:
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Atomic displacements:
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There are 4 irreducible representations
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Representation 1 1 modes -A_1 L_1 Done
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Representation 2 1 modes -A_1 L_1 Done
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Representation 3 2 modes -E L_3 Done
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Representation 4 2 modes -E L_3 Done
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PHONON : 0.18s CPU 0.20s WALL
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Number of q in the star = 4
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List of q in the star:
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1 -0.250000000 0.250000000 -0.250000000
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2 0.250000000 -0.250000000 -0.250000000
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3 -0.250000000 -0.250000000 0.250000000
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4 0.250000000 0.250000000 0.250000000
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In addition there is the -q list:
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1 0.250000000 -0.250000000 0.250000000
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2 -0.250000000 0.250000000 0.250000000
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3 0.250000000 0.250000000 -0.250000000
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4 -0.250000000 -0.250000000 -0.250000000
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Diagonalizing the dynamical matrix
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q = ( -0.250000000 0.250000000 -0.250000000 )
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**************************************************************************
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freq ( 1) = 1.761214 [THz] = 58.747782 [cm-1]
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freq ( 2) = 1.761214 [THz] = 58.747782 [cm-1]
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freq ( 3) = 4.534095 [THz] = 151.241127 [cm-1]
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freq ( 4) = 11.004844 [THz] = 367.082097 [cm-1]
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freq ( 5) = 11.004844 [THz] = 367.082097 [cm-1]
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freq ( 6) = 12.136604 [THz] = 404.833529 [cm-1]
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**************************************************************************
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Mode symmetry, C_3v (3m) point group:
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freq ( 1 - 2) = 58.7 [cm-1] --> E L_3
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freq ( 3 - 3) = 151.2 [cm-1] --> A_1 L_1
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freq ( 4 - 5) = 367.1 [cm-1] --> E L_3
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freq ( 6 - 6) = 404.8 [cm-1] --> A_1 L_1
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Calculation of q = 0.5000000 -0.5000000 0.5000000
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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 267
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Max 121 121 43 1224 1224 270
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Sum 241 241 85 2445 2445 537
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bravais-lattice index = 2
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lattice parameter (alat) = 10.5000 a.u.
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unit-cell volume = 289.4062 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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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 )
|
|
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
|
|
|
|
|
|
|
|
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 Done
|
|
|
|
Representation 2 1 modes -A_1 L_1 Done
|
|
|
|
Representation 3 2 modes -E L_3 Done
|
|
|
|
Representation 4 2 modes -E L_3 Done
|
|
|
|
|
|
PHONON : 0.20s CPU 0.22s WALL
|
|
|
|
|
|
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) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000
|
|
k( 12) = ( 0.7500000 0.2500000 -0.2500000), 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
|
|
|
|
|
|
|
|
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 Done
|
|
|
|
Representation 2 1 modes -A_1 D_1 S_1 Done
|
|
|
|
Representation 3 1 modes -B_1 D_3 S_3 Done
|
|
|
|
Representation 4 1 modes -B_1 D_3 S_3 Done
|
|
|
|
Representation 5 1 modes -B_2 D_4 S_4 Done
|
|
|
|
Representation 6 1 modes -B_2 D_4 S_4 Done
|
|
|
|
|
|
PHONON : 0.23s CPU 0.25s WALL
|
|
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.000000000 0.500000000 0.000000000
|
|
2 0.000000000 0.000000000 -0.500000000
|
|
3 0.000000000 -0.500000000 0.000000000
|
|
4 0.000000000 0.000000000 0.500000000
|
|
5 0.500000000 0.000000000 0.000000000
|
|
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) = ( 1.0000000 -0.5000000 0.5000000), 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) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000
|
|
k( 18) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 19) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000
|
|
k( 20) = ( 1.0000000 -1.0000000 0.5000000), 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
|
|
|
|
|
|
|
|
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' Done
|
|
|
|
Representation 2 1 modes -A' Done
|
|
|
|
Representation 3 1 modes -A' Done
|
|
|
|
Representation 4 1 modes -A' Done
|
|
|
|
Representation 5 1 modes -A'' Done
|
|
|
|
Representation 6 1 modes -A'' Done
|
|
|
|
|
|
PHONON : 0.25s CPU 0.27s WALL
|
|
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 0.750000000 -0.250000000 0.750000000
|
|
2 -0.750000000 -0.250000000 -0.750000000
|
|
3 0.750000000 -0.750000000 0.250000000
|
|
4 -0.750000000 0.250000000 0.750000000
|
|
5 0.750000000 0.250000000 -0.750000000
|
|
6 0.750000000 0.750000000 -0.250000000
|
|
7 -0.750000000 -0.750000000 -0.250000000
|
|
8 -0.750000000 0.750000000 0.250000000
|
|
9 -0.250000000 0.750000000 0.750000000
|
|
10 0.250000000 0.750000000 -0.750000000
|
|
11 -0.250000000 -0.750000000 -0.750000000
|
|
12 0.250000000 -0.750000000 0.750000000
|
|
In addition there is the -q list:
|
|
1 -0.750000000 0.250000000 -0.750000000
|
|
2 0.750000000 0.250000000 0.750000000
|
|
3 -0.750000000 0.750000000 -0.250000000
|
|
4 0.750000000 -0.250000000 -0.750000000
|
|
5 -0.750000000 -0.250000000 0.750000000
|
|
6 -0.750000000 -0.750000000 0.250000000
|
|
7 0.750000000 0.750000000 0.250000000
|
|
8 0.750000000 -0.750000000 -0.250000000
|
|
9 0.250000000 -0.750000000 -0.750000000
|
|
10 -0.250000000 -0.750000000 0.750000000
|
|
11 0.250000000 0.750000000 0.750000000
|
|
12 -0.250000000 0.750000000 -0.750000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.750000000 -0.250000000 0.750000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 2.620970 [THz] = 87.426142 [cm-1]
|
|
freq ( 2) = 3.804496 [THz] = 126.904325 [cm-1]
|
|
freq ( 3) = 5.902946 [THz] = 196.901089 [cm-1]
|
|
freq ( 4) = 10.568994 [THz] = 352.543690 [cm-1]
|
|
freq ( 5) = 10.588743 [THz] = 353.202445 [cm-1]
|
|
freq ( 6) = 11.478003 [THz] = 382.864955 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 87.4 [cm-1] --> A''
|
|
freq ( 2 - 2) = 126.9 [cm-1] --> A'
|
|
freq ( 3 - 3) = 196.9 [cm-1] --> A'
|
|
freq ( 4 - 4) = 352.5 [cm-1] --> A''
|
|
freq ( 5 - 5) = 353.2 [cm-1] --> A'
|
|
freq ( 6 - 6) = 382.9 [cm-1] --> A'
|
|
|
|
Calculation of q = 0.5000000 0.0000000 0.5000000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 120 120 42 1221 1221 267
|
|
Max 121 121 43 1224 1224 270
|
|
Sum 241 241 85 2445 2445 537
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.5000 a.u.
|
|
unit-cell volume = 289.4062 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 16.0000 Ry
|
|
charge density cutoff = 64.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
As 5.00 74.92000 As( 1.00)
|
|
|
|
24 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 40
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000
|
|
k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000
|
|
k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000
|
|
k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000
|
|
k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
|
|
k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000
|
|
k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
|
|
k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000
|
|
k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000
|
|
k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000
|
|
k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000
|
|
k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
|
|
k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000
|
|
k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000
|
|
k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000
|
|
k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000
|
|
k( 17) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000
|
|
k( 18) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000
|
|
k( 19) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000
|
|
k( 20) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000
|
|
k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000
|
|
k( 22) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000
|
|
k( 23) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000
|
|
k( 24) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000
|
|
k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000
|
|
k( 26) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000
|
|
k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000
|
|
k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
|
|
k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000
|
|
k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000
|
|
k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000
|
|
k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000
|
|
k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000
|
|
k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000
|
|
k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000
|
|
k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000
|
|
k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000
|
|
k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000
|
|
k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000
|
|
k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000
|
|
|
|
Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
|
|
|
|
Estimated max dynamical RAM per process > 0.51MB
|
|
|
|
Estimated total allocated dynamical RAM > 1.02MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/alas.save/charge-density.dat
|
|
|
|
Starting wfc are 8 atomic wfcs
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.5000 a.u.
|
|
unit-cell volume = 289.4062 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 16.0000 Ry
|
|
charge density cut-off = 64.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.5000000 0.0000000 0.5000000 )
|
|
|
|
2 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
|
|
number of k points= 40
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A' Done
|
|
|
|
Representation 2 1 modes -A' Done
|
|
|
|
Representation 3 1 modes -A' Done
|
|
|
|
Representation 4 1 modes -A' Done
|
|
|
|
Representation 5 1 modes -A'' Done
|
|
|
|
Representation 6 1 modes -A'' Done
|
|
|
|
|
|
PHONON : 0.28s CPU 0.30s WALL
|
|
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 0.500000000 0.000000000 0.500000000
|
|
2 -0.500000000 0.000000000 -0.500000000
|
|
3 0.500000000 -0.500000000 0.000000000
|
|
4 -0.500000000 0.000000000 0.500000000
|
|
5 0.500000000 0.000000000 -0.500000000
|
|
6 0.500000000 0.500000000 0.000000000
|
|
7 -0.500000000 -0.500000000 0.000000000
|
|
8 -0.500000000 0.500000000 0.000000000
|
|
9 0.000000000 0.500000000 0.500000000
|
|
10 0.000000000 0.500000000 -0.500000000
|
|
11 0.000000000 -0.500000000 -0.500000000
|
|
12 0.000000000 -0.500000000 0.500000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.500000000 0.000000000 0.500000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 2.514956 [THz] = 83.889909 [cm-1]
|
|
freq ( 2) = 3.827335 [THz] = 127.666151 [cm-1]
|
|
freq ( 3) = 5.424829 [THz] = 180.952811 [cm-1]
|
|
freq ( 4) = 10.719144 [THz] = 357.552148 [cm-1]
|
|
freq ( 5) = 10.737650 [THz] = 358.169444 [cm-1]
|
|
freq ( 6) = 11.302875 [THz] = 377.023316 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 83.9 [cm-1] --> A''
|
|
freq ( 2 - 2) = 127.7 [cm-1] --> A'
|
|
freq ( 3 - 3) = 181.0 [cm-1] --> A'
|
|
freq ( 4 - 4) = 357.6 [cm-1] --> A'
|
|
freq ( 5 - 5) = 358.2 [cm-1] --> A''
|
|
freq ( 6 - 6) = 377.0 [cm-1] --> A'
|
|
|
|
Calculation of q = 0.0000000 -1.0000000 0.0000000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 120 120 45 1221 1221 304
|
|
Max 121 121 46 1224 1224 305
|
|
Sum 241 241 91 2445 2445 609
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.5000 a.u.
|
|
unit-cell volume = 289.4062 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 16.0000 Ry
|
|
charge density cutoff = 64.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
As 5.00 74.92000 As( 1.00)
|
|
|
|
24 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 6
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
|
k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000
|
|
k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000
|
|
k( 5) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.5000000
|
|
k( 6) = ( -0.2500000 -1.7500000 0.2500000), wk = 0.0000000
|
|
|
|
Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
|
|
|
|
Estimated max dynamical RAM per process > 0.51MB
|
|
|
|
Estimated total allocated dynamical RAM > 1.02MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/alas.save/charge-density.dat
|
|
|
|
Starting wfc are 8 atomic wfcs
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.5000 a.u.
|
|
unit-cell volume = 289.4062 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 16.0000 Ry
|
|
charge density cut-off = 64.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
9 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
|
|
number of k points= 6
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, D_2d (-42m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 4 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 X_1 W_1 Done
|
|
|
|
Representation 2 1 modes -B_2 X_3 W_2 Done
|
|
|
|
Representation 3 2 modes -E X_5 W_3 Done
|
|
|
|
Representation 4 2 modes -E X_5 W_3 Done
|
|
|
|
|
|
PHONON : 0.30s CPU 0.33s WALL
|
|
|
|
|
|
Number of q in the star = 3
|
|
List of q in the star:
|
|
1 0.000000000 -1.000000000 0.000000000
|
|
2 0.000000000 0.000000000 -1.000000000
|
|
3 -1.000000000 0.000000000 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 -1.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 2.844807 [THz] = 94.892546 [cm-1]
|
|
freq ( 2) = 2.844807 [THz] = 94.892546 [cm-1]
|
|
freq ( 3) = 6.564952 [THz] = 218.983219 [cm-1]
|
|
freq ( 4) = 10.442928 [THz] = 348.338568 [cm-1]
|
|
freq ( 5) = 10.442928 [THz] = 348.338568 [cm-1]
|
|
freq ( 6) = 12.210622 [THz] = 407.302500 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_2d (-42m) point group:
|
|
|
|
freq ( 1 - 2) = 94.9 [cm-1] --> E X_5 W_3
|
|
freq ( 3 - 3) = 219.0 [cm-1] --> A_1 X_1 W_1
|
|
freq ( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3
|
|
freq ( 6 - 6) = 407.3 [cm-1] --> B_2 X_3 W_2
|
|
|
|
Calculation of q = -0.5000000 -1.0000000 0.0000000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 120 120 45 1221 1221 304
|
|
Max 121 121 46 1224 1224 305
|
|
Sum 241 241 91 2445 2445 609
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.5000 a.u.
|
|
unit-cell volume = 289.4062 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 16.0000 Ry
|
|
charge density cutoff = 64.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
As 5.00 74.92000 As( 1.00)
|
|
|
|
24 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 16
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000
|
|
k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000
|
|
k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000
|
|
k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000
|
|
k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000
|
|
k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.2500000
|
|
k( 8) = ( -1.2500000 -1.2500000 0.2500000), wk = 0.0000000
|
|
k( 9) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000
|
|
k( 10) = ( -0.7500000 -1.2500000 0.7500000), wk = 0.0000000
|
|
k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000
|
|
k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000
|
|
k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000
|
|
k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000
|
|
k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000
|
|
k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000
|
|
|
|
Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
|
|
|
|
Estimated max dynamical RAM per process > 0.51MB
|
|
|
|
Estimated total allocated dynamical RAM > 1.02MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/alas.save/charge-density.dat
|
|
|
|
Starting wfc are 8 atomic wfcs
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.5000 a.u.
|
|
unit-cell volume = 289.4062 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 16.0000 Ry
|
|
charge density cut-off = 64.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( -0.5000000 -1.0000000 0.0000000 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
|
|
number of k points= 16
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, S_4 (-4) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A W_1 Done
|
|
|
|
Representation 2 1 modes -B W_3 Done
|
|
|
|
Representation 3 1 modes -B W_3 Done
|
|
|
|
Representation 4 1 modes -E W_4 Done
|
|
|
|
Representation 5 1 modes -E W_4 Done
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Representation 6 1 modes -E* W_2 Done
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PHONON : 0.33s CPU 0.35s WALL
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Number of q in the star = 6
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List of q in the star:
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1 -0.500000000 -1.000000000 0.000000000
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2 0.000000000 1.000000000 -0.500000000
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3 0.000000000 1.000000000 0.500000000
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4 0.500000000 1.000000000 0.000000000
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5 0.000000000 -0.500000000 -1.000000000
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6 0.000000000 0.500000000 -1.000000000
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Diagonalizing the dynamical matrix
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q = ( -0.500000000 -1.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 3.747049 [THz] = 124.988111 [cm-1]
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freq ( 2) = 4.016745 [THz] = 133.984181 [cm-1]
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freq ( 3) = 5.965592 [THz] = 198.990733 [cm-1]
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freq ( 4) = 10.537211 [THz] = 351.483523 [cm-1]
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freq ( 5) = 10.644715 [THz] = 355.069467 [cm-1]
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freq ( 6) = 10.758903 [THz] = 358.878363 [cm-1]
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**************************************************************************
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|
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Mode symmetry, S_4 (-4) point group:
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|
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freq ( 1 - 1) = 125.0 [cm-1] --> B W_3
|
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freq ( 2 - 2) = 134.0 [cm-1] --> E W_4
|
|
freq ( 3 - 3) = 199.0 [cm-1] --> A W_1
|
|
freq ( 4 - 4) = 351.5 [cm-1] --> B W_3
|
|
freq ( 5 - 5) = 355.1 [cm-1] --> E* W_2
|
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freq ( 6 - 6) = 358.9 [cm-1] --> E W_4
|
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init_run : 0.12s CPU 0.12s WALL ( 7 calls)
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|
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Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
potinit : 0.00s CPU 0.01s WALL ( 7 calls)
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|
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Called by electrons:
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls)
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|
|
|
Called by c_bands:
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|
|
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Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
|
|
Called by h_psi:
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|
|
|
General routines
|
|
fft : 0.01s CPU 0.00s WALL ( 24 calls)
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|
|
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Parallel routines
|
|
fft_scatter : 0.00s CPU 0.00s WALL ( 24 calls)
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|
|
|
PHONON : 0.33s CPU 0.35s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.03s CPU 0.02s WALL ( 8 calls)
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|
|
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init_vloc : 0.00s CPU 0.01s WALL ( 8 calls)
|
|
init_us_1 : 0.06s CPU 0.06s WALL ( 8 calls)
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|
|
|
DYNAMICAL MATRIX:
|
|
phqscf : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
dynmatrix : 0.02s CPU 0.01s WALL ( 8 calls)
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|
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phqscf : 0.00s CPU 0.00s WALL ( 8 calls)
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|
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|
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phqscf : 0.00s CPU 0.00s WALL ( 8 calls)
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|
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|
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|
|
|
|
|
|
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|
|
|
|
General routines
|
|
fft : 0.01s CPU 0.00s WALL ( 24 calls)
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|
|
|
|
|
PHONON : 0.33s CPU 0.35s WALL
|
|
|
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|
|
This run was terminated on: 14:29: 8 7Feb2017
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|
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=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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