Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:36: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Reading data from directory: /home/pietro/espresso-svn/tempdir/_ph0/alas.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 48 1221 1221 322 Max 121 121 49 1224 1224 323 Sum 241 241 97 2445 2445 645 8 / 8 q-points for this run, from 1 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 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 0.0000000 0.0000000 ) 25 Sym.Ops. (with 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, T_d (-43m) point group: Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 Done Representation 2 3 modes -T_2 G_15 P_4 Done PHONON : 0.16s CPU 0.17s WALL Dielectric constant in cartesian axis ( 13.744216098 -0.000000000 -0.000000000 ) ( 0.000000000 13.744216098 0.000000000 ) ( -0.000000000 0.000000000 13.744216098 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88265 -0.00000 -0.00000 ) Ey ( -0.00000 1.88265 -0.00000 ) Ez ( 0.00000 0.00000 1.88265 ) atom 2 As Ex ( -3.23374 -0.00000 -0.00000 ) Ey ( 0.00000 -3.23374 -0.00000 ) Ez ( -0.00000 -0.00000 -3.23374 ) Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.744216098 -0.000000000 -0.000000000 ) ( 0.000000000 13.744216098 0.000000000 ) ( -0.000000000 0.000000000 13.744216098 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88265 -0.00000 -0.00000 ) Ey ( -0.00000 1.88265 -0.00000 ) Ez ( 0.00000 0.00000 1.88265 ) atom 2 As Ex ( -3.23374 -0.00000 -0.00000 ) Ey ( 0.00000 -3.23374 -0.00000 ) Ez ( -0.00000 -0.00000 -3.23374 ) Effective charges (d P / du) in cartesian axis atom 1 Al Px ( 1.88284 -0.00000 -0.00000 ) Py ( -0.00000 1.88284 0.00000 ) Pz ( -0.00000 0.00000 1.88284 ) atom 2 As Px ( -3.23837 -0.00000 0.00000 ) Py ( -0.00000 -3.23837 -0.00000 ) Pz ( 0.00000 -0.00000 -3.23837 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.164575 [THz] = 5.489636 [cm-1] freq ( 2) = 0.164575 [THz] = 5.489636 [cm-1] freq ( 3) = 0.164575 [THz] = 5.489636 [cm-1] freq ( 4) = 11.258806 [THz] = 375.553348 [cm-1] freq ( 5) = 11.258806 [THz] = 375.553348 [cm-1] freq ( 6) = 11.258806 [THz] = 375.553348 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: freq ( 1 - 3) = 5.5 [cm-1] --> T_2 G_15 P_4 I+R freq ( 4 - 6) = 375.6 [cm-1] --> T_2 G_15 P_4 I+R Calculation of q = -0.2500000 0.2500000 -0.2500000 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= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), 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 = ( -0.2500000 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 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 : 0.18s CPU 0.20s WALL 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 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 : 0.26s CPU 0.28s 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 Representation 6 1 modes -E* W_2 Done PHONON : 0.33s CPU 0.36s WALL Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.000000000 1.000000000 -0.500000000 3 0.000000000 1.000000000 0.500000000 4 0.500000000 1.000000000 0.000000000 5 0.000000000 -0.500000000 -1.000000000 6 0.000000000 0.500000000 -1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 3.747049 [THz] = 124.988111 [cm-1] freq ( 2) = 4.016745 [THz] = 133.984181 [cm-1] freq ( 3) = 5.965592 [THz] = 198.990733 [cm-1] freq ( 4) = 10.537211 [THz] = 351.483523 [cm-1] freq ( 5) = 10.644715 [THz] = 355.069467 [cm-1] freq ( 6) = 10.758903 [THz] = 358.878363 [cm-1] ************************************************************************** Mode symmetry, S_4 (-4) point group: freq ( 1 - 1) = 125.0 [cm-1] --> B W_3 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 freq ( 6 - 6) = 358.9 [cm-1] --> E W_4 init_run : 0.11s CPU 0.12s WALL ( 7 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 7 calls) potinit : 0.01s CPU 0.01s WALL ( 7 calls) Called by electrons: v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: Called by sum_band: Called by *egterg: Called by h_psi: General routines fft : 0.01s CPU 0.00s WALL ( 24 calls) Parallel routines fft_scatter : 0.00s CPU 0.00s WALL ( 24 calls) PHONON : 0.33s CPU 0.36s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.02s WALL ( 8 calls) init_vloc : 0.00s CPU 0.01s WALL ( 8 calls) init_us_1 : 0.05s CPU 0.06s WALL ( 8 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 8 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 8 calls) phqscf : 0.00s CPU 0.00s WALL ( 8 calls) phqscf : 0.00s CPU 0.00s WALL ( 8 calls) General routines fft : 0.01s CPU 0.00s WALL ( 24 calls) PHONON : 0.33s CPU 0.36s WALL This run was terminated on: 14:36: 6 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=