Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:35:56 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 4 processors path-images division: nimage = 2 R & G space division: proc/nbgrp/npool/nimage = 2 Reading data from directory: /home/pietro/espresso-svn/tempdir/alas.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 8q-points): 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 Image parallelization. There are 2 images and 38 representations The estimated total work is 336 self-consistent (scf) runs I am image number 1 and my work is about 171 scf runs. I calculate: q point number 5, representations: 5 6 q point number 6, representations: 0 1 2 3 4 5 6 q point number 7, representations: 0 1 2 3 4 q point number 8, representations: 0 1 2 3 4 5 6 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 = 0.1250000 k( 6) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -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 -0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000 k( 17) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 18) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 21) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 22) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 23) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.0000000 0.0000000 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/_ph1/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 0.3 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 1.0000 0.0000 1.0000 ( 302 PWs) bands (ev): -4.8217 -0.4470 2.9274 2.9274 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000 0.0000 1.5000 ( 308 PWs) bands (ev): -4.7852 -0.0517 1.7949 2.1910 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.5000-0.5000 1.0000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.5000 0.0000 0.5000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.5000-0.5000 0.5000 ( 302 PWs) bands (ev): -5.4218 -0.6403 4.3483 4.3483 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 1.0000 0.0000 0.5000 ( 308 PWs) bands (ev): -4.7852 -0.0517 1.7949 2.1910 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 1.0000-0.5000 1.0000 ( 311 PWs) bands (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-1.0000 1.0000 ( 311 PWs) bands (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.5000 0.5000 ( 302 PWs) bands (ev): -5.4218 -0.6403 4.3483 4.3483 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-0.5000 1.5000 ( 302 PWs) bands (ev): -5.4218 -0.6403 4.3483 4.3483 k = 0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-0.5000 0.0000 ( 308 PWs) bands (ev): -4.7852 -0.0517 1.7949 2.1910 k =-0.7500 0.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.0000 0.0000 0.5000 ( 311 PWs) bands (ev): -6.1430 1.9396 3.7847 3.7847 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000 0.5000 1.0000 ( 311 PWs) bands (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-0.5000 0.0000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000 0.0000 0.0000 ( 302 PWs) bands (ev): -4.8217 -0.4470 2.9274 2.9274 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-0.5000 1.5000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.0000 1.5000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.5000 1.0000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-1.0000 0.5000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-1.0000 1.0000 ( 331 PWs) bands (ev): -6.9797 5.1761 5.1761 5.1761 highest occupied level (ev): 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' To be done Compute atoms: 1, 2, PHONON : 0.62s CPU 0.65s WALL Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 0.7 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.374E-06 iter # 2 total cpu time : 0.8 secs av.it.: 8.4 thresh= 1.172E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.983E-07 iter # 3 total cpu time : 0.9 secs av.it.: 8.2 thresh= 4.453E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.741E-10 iter # 4 total cpu time : 1.0 secs av.it.: 7.8 thresh= 2.596E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.802E-11 iter # 5 total cpu time : 1.1 secs av.it.: 7.5 thresh= 4.245E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.469E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 1.2 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-05 iter # 2 total cpu time : 1.2 secs av.it.: 8.4 thresh= 3.196E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.636E-06 iter # 3 total cpu time : 1.3 secs av.it.: 8.2 thresh= 1.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.975E-10 iter # 4 total cpu time : 1.4 secs av.it.: 8.1 thresh= 1.994E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.425E-11 iter # 5 total cpu time : 1.5 secs av.it.: 8.2 thresh= 3.775E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.666E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done 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 = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.2500000 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 -0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 17) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 21) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 22) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 23) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 0.2500000 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/_ph1/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.7 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500 0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500 0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500 0.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500 0.7500 0.7500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500 0.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.7500 0.7500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 highest occupied level (ev): 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A' To be done Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' To be done Alpha used in Ewald sum = 0.7000 PHONON : 1.86s CPU 1.97s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.0 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.072E-04 iter # 2 total cpu time : 2.1 secs av.it.: 8.7 thresh= 1.439E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.314E-04 iter # 3 total cpu time : 2.2 secs av.it.: 7.7 thresh= 2.704E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.637E-06 iter # 4 total cpu time : 2.3 secs av.it.: 8.3 thresh= 1.280E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.172E-09 iter # 5 total cpu time : 2.4 secs av.it.: 8.5 thresh= 7.191E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.953E-10 iter # 6 total cpu time : 2.5 secs av.it.: 8.7 thresh= 1.988E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.252E-11 iter # 7 total cpu time : 2.6 secs av.it.: 8.3 thresh= 3.538E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.049E-12 iter # 8 total cpu time : 2.7 secs av.it.: 8.2 thresh= 2.012E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.204E-12 iter # 9 total cpu time : 2.8 secs av.it.: 7.7 thresh= 2.281E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.435E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 2.9 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.519E-05 iter # 2 total cpu time : 2.9 secs av.it.: 8.7 thresh= 5.019E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.100E-05 iter # 3 total cpu time : 3.0 secs av.it.: 7.6 thresh= 9.539E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.571E-07 iter # 4 total cpu time : 3.1 secs av.it.: 8.6 thresh= 3.964E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.171E-09 iter # 5 total cpu time : 3.2 secs av.it.: 8.6 thresh= 4.659E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.576E-10 iter # 6 total cpu time : 3.3 secs av.it.: 8.6 thresh= 1.255E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.183E-11 iter # 7 total cpu time : 3.4 secs av.it.: 8.6 thresh= 4.672E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.125E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 3.5 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.773E-04 iter # 2 total cpu time : 3.6 secs av.it.: 8.8 thresh= 1.665E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.001E-03 iter # 3 total cpu time : 3.8 secs av.it.: 7.5 thresh= 3.165E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.084E-06 iter # 4 total cpu time : 3.9 secs av.it.: 8.7 thresh= 1.041E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.594E-09 iter # 5 total cpu time : 4.0 secs av.it.: 8.2 thresh= 8.120E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.285E-10 iter # 6 total cpu time : 4.0 secs av.it.: 8.5 thresh= 2.070E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.079E-12 iter # 7 total cpu time : 4.1 secs av.it.: 8.5 thresh= 3.013E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.200E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 4.2 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.898E-05 iter # 2 total cpu time : 4.3 secs av.it.: 8.5 thresh= 8.305E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.233E-04 iter # 3 total cpu time : 4.4 secs av.it.: 7.5 thresh= 1.494E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.098E-07 iter # 4 total cpu time : 4.5 secs av.it.: 8.2 thresh= 7.140E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.296E-09 iter # 5 total cpu time : 4.6 secs av.it.: 8.0 thresh= 6.555E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.972E-11 iter # 6 total cpu time : 4.7 secs av.it.: 8.8 thresh= 8.929E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.563E-11 iter # 7 total cpu time : 4.8 secs av.it.: 8.7 thresh= 3.954E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.993E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 4.8 secs av.it.: 4.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.756E-07 iter # 2 total cpu time : 4.9 secs av.it.: 8.4 thresh= 8.220E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.963E-08 iter # 3 total cpu time : 5.0 secs av.it.: 8.2 thresh= 2.228E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.826E-10 iter # 4 total cpu time : 5.1 secs av.it.: 7.7 thresh= 2.414E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.525E-11 iter # 5 total cpu time : 5.2 secs av.it.: 7.5 thresh= 5.025E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.232E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 5.3 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.504E-06 iter # 2 total cpu time : 5.4 secs av.it.: 8.4 thresh= 2.550E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.175E-07 iter # 3 total cpu time : 5.5 secs av.it.: 8.1 thresh= 7.858E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.673E-10 iter # 4 total cpu time : 5.6 secs av.it.: 7.9 thresh= 1.916E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.170E-11 iter # 5 total cpu time : 5.6 secs av.it.: 7.9 thresh= 3.421E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.872E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 -0.500000000 0.000000000 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 0.000000000 0.500000000 0.500000000 9 0.000000000 0.500000000 -0.500000000 10 0.000000000 -0.500000000 -0.500000000 11 0.000000000 -0.500000000 0.500000000 12 -0.500000000 0.000000000 -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/_ph1/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.9 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-1.7500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 highest occupied level (ev): 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, D_2d (-42m) point group: Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 To be done Representation 2 1 modes -B_2 X_3 W_2 To be done Representation 3 2 modes -E X_5 W_3 To be done Representation 4 2 modes -E X_5 W_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 5.37s CPU 5.82s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 5.8 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.534E-04 iter # 2 total cpu time : 5.9 secs av.it.: 8.7 thresh= 1.238E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.475E-04 iter # 3 total cpu time : 5.9 secs av.it.: 8.3 thresh= 1.573E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.934E-09 iter # 4 total cpu time : 5.9 secs av.it.: 8.7 thresh= 5.417E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-10 iter # 5 total cpu time : 5.9 secs av.it.: 8.3 thresh= 1.107E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.510E-12 iter # 6 total cpu time : 5.9 secs av.it.: 8.3 thresh= 2.551E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.576E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 6.0 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.353E-05 iter # 2 total cpu time : 6.0 secs av.it.: 8.7 thresh= 3.678E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.591E-06 iter # 3 total cpu time : 6.0 secs av.it.: 8.3 thresh= 2.755E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.765E-08 iter # 4 total cpu time : 6.0 secs av.it.: 8.3 thresh= 1.329E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.752E-10 iter # 5 total cpu time : 6.0 secs av.it.: 8.0 thresh= 1.324E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.474E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 6.1 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.671E-06 iter # 2 total cpu time : 6.1 secs av.it.: 9.5 thresh= 1.916E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.374E-07 iter # 3 total cpu time : 6.2 secs av.it.: 9.3 thresh= 9.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.063E-10 iter # 4 total cpu time : 6.3 secs av.it.: 9.3 thresh= 1.031E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.043E-12 iter # 5 total cpu time : 6.3 secs av.it.: 9.2 thresh= 1.429E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.093E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 6.3 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.813E-07 iter # 2 total cpu time : 6.4 secs av.it.: 9.5 thresh= 7.624E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.262E-07 iter # 3 total cpu time : 6.4 secs av.it.: 9.3 thresh= 3.552E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.822E-10 iter # 4 total cpu time : 6.5 secs av.it.: 9.2 thresh= 1.350E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.772E-12 iter # 5 total cpu time : 6.5 secs av.it.: 9.3 thresh= 1.331E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.733E-15 End of self-consistent calculation Convergence has been achieved 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 -0.7500000 -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/_ph1/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.8 total cpu time spent up to now is 1.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.7500-1.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-1.2500-1.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500-0.7500-0.7500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500-1.2500-0.7500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-1.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 highest occupied level (ev): 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, S_4 (-4) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 To be done Representation 2 1 modes -B W_3 To be done Representation 3 1 modes -B W_3 To be done Representation 4 1 modes -E W_4 To be done Representation 5 1 modes -E W_4 To be done Representation 6 1 modes -E* W_2 To be done Alpha used in Ewald sum = 0.7000 PHONON : 6.20s CPU 6.75s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 6.8 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.988E-05 iter # 2 total cpu time : 6.8 secs av.it.: 9.0 thresh= 8.360E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.444E-05 iter # 3 total cpu time : 6.9 secs av.it.: 8.1 thresh= 8.628E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.872E-10 iter # 4 total cpu time : 6.9 secs av.it.: 9.0 thresh= 2.806E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.957E-11 iter # 5 total cpu time : 6.9 secs av.it.: 8.2 thresh= 8.920E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.962E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 7.0 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.006E-05 iter # 2 total cpu time : 7.0 secs av.it.: 9.0 thresh= 7.075E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.096E-05 iter # 3 total cpu time : 7.1 secs av.it.: 8.2 thresh= 5.565E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.228E-10 iter # 4 total cpu time : 7.1 secs av.it.: 8.5 thresh= 2.286E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.884E-11 iter # 5 total cpu time : 7.1 secs av.it.: 8.2 thresh= 6.989E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.725E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 7.2 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.890E-06 iter # 2 total cpu time : 7.2 secs av.it.: 9.0 thresh= 2.427E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.647E-06 iter # 3 total cpu time : 7.3 secs av.it.: 8.2 thresh= 1.910E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.513E-10 iter # 4 total cpu time : 7.3 secs av.it.: 7.9 thresh= 2.918E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.622E-11 iter # 5 total cpu time : 7.3 secs av.it.: 8.0 thresh= 7.498E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 7.4 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.732E-06 iter # 2 total cpu time : 7.4 secs av.it.: 9.1 thresh= 2.781E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.397E-06 iter # 3 total cpu time : 7.5 secs av.it.: 8.2 thresh= 1.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.855E-10 iter # 4 total cpu time : 7.5 secs av.it.: 8.2 thresh= 3.139E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.626E-11 iter # 5 total cpu time : 7.5 secs av.it.: 8.2 thresh= 4.033E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.686E-14 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 7.6 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.824E-05 iter # 2 total cpu time : 7.6 secs av.it.: 9.2 thresh= 5.314E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.352E-05 iter # 3 total cpu time : 7.7 secs av.it.: 8.2 thresh= 3.677E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.565E-09 iter # 4 total cpu time : 7.7 secs av.it.: 8.8 thresh= 3.957E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.691E-11 iter # 5 total cpu time : 7.7 secs av.it.: 8.8 thresh= 7.544E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.165E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 7.8 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.943E-06 iter # 2 total cpu time : 7.8 secs av.it.: 8.8 thresh= 2.990E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.126E-06 iter # 3 total cpu time : 7.9 secs av.it.: 8.2 thresh= 2.475E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.920E-09 iter # 4 total cpu time : 7.9 secs av.it.: 8.2 thresh= 8.319E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.020E-11 iter # 5 total cpu time : 7.9 secs av.it.: 8.0 thresh= 8.955E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.132E-13 End of self-consistent calculation Convergence has been achieved 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 : 0.09s CPU 0.10s WALL ( 4 calls) electrons : 0.66s CPU 0.71s WALL ( 4 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 4 calls) potinit : 0.01s CPU 0.01s WALL ( 4 calls) Called by electrons: c_bands : 0.66s CPU 0.71s WALL ( 4 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 1707 calls) cegterg : 0.54s CPU 0.60s WALL ( 102 calls) Called by sum_band: Called by *egterg: h_psi : 3.98s CPU 4.36s WALL ( 13653 calls) g_psi : 0.00s CPU 0.01s WALL ( 1166 calls) cdiaghg : 0.08s CPU 0.08s WALL ( 1268 calls) Called by h_psi: h_psi:pot : 3.94s CPU 4.32s WALL ( 13653 calls) h_psi:calbec : 0.26s CPU 0.28s WALL ( 13653 calls) vloc_psi : 3.47s CPU 3.78s WALL ( 13653 calls) add_vuspsi : 0.18s CPU 0.21s WALL ( 13653 calls) General routines calbec : 0.50s CPU 0.52s WALL ( 27230 calls) fft : 0.00s CPU 0.02s WALL ( 351 calls) ffts : 0.01s CPU 0.01s WALL ( 334 calls) fftw : 3.47s CPU 3.84s WALL ( 119544 calls) davcio : 0.05s CPU 0.07s WALL ( 7440 calls) Parallel routines fft_scatter : 0.97s CPU 1.13s WALL ( 120229 calls) PHONON : 7.33s CPU 7.95s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.02s WALL ( 4 calls) phq_init : 0.12s CPU 0.13s WALL ( 4 calls) phq_init : 0.12s CPU 0.13s WALL ( 4 calls) init_vloc : 0.00s CPU 0.01s WALL ( 5 calls) init_us_1 : 0.05s CPU 0.05s WALL ( 5 calls) DYNAMICAL MATRIX: dynmat0 : 0.04s CPU 0.03s WALL ( 3 calls) phqscf : 5.89s CPU 6.44s WALL ( 4 calls) dynmatrix : 3.79s CPU 4.13s WALL ( 3 calls) phqscf : 5.89s CPU 6.44s WALL ( 4 calls) solve_linter : 5.80s CPU 6.35s WALL ( 18 calls) drhodv : 0.04s CPU 0.04s WALL ( 18 calls) dynmat0 : 0.04s CPU 0.03s WALL ( 3 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 3 calls) d2ionq : 0.01s CPU 0.01s WALL ( 3 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 3 calls) phqscf : 5.89s CPU 6.44s WALL ( 4 calls) solve_linter : 5.80s CPU 6.35s WALL ( 18 calls) solve_linter : 5.80s CPU 6.35s WALL ( 18 calls) dvqpsi_us : 0.14s CPU 0.10s WALL ( 226 calls) ortho : 0.04s CPU 0.04s WALL ( 1333 calls) cgsolve : 4.40s CPU 4.82s WALL ( 1333 calls) incdrhoscf : 0.34s CPU 0.41s WALL ( 1333 calls) vpsifft : 0.33s CPU 0.38s WALL ( 1107 calls) dv_of_drho : 0.01s CPU 0.03s WALL ( 111 calls) mix_pot : 0.04s CPU 0.04s WALL ( 101 calls) psymdvscf : 0.27s CPU 0.25s WALL ( 101 calls) dvqpsi_us : 0.14s CPU 0.10s WALL ( 226 calls) dvqpsi_us_on : 0.02s CPU 0.01s WALL ( 226 calls) cgsolve : 4.40s CPU 4.82s WALL ( 1333 calls) ch_psi : 4.16s CPU 4.55s WALL ( 12283 calls) ch_psi : 4.16s CPU 4.55s WALL ( 12283 calls) h_psi : 3.98s CPU 4.36s WALL ( 13653 calls) last : 0.53s CPU 0.56s WALL ( 12283 calls) h_psi : 3.98s CPU 4.36s WALL ( 13653 calls) add_vuspsi : 0.18s CPU 0.21s WALL ( 13653 calls) incdrhoscf : 0.34s CPU 0.41s WALL ( 1333 calls) General routines calbec : 0.50s CPU 0.52s WALL ( 27230 calls) fft : 0.00s CPU 0.02s WALL ( 351 calls) ffts : 0.01s CPU 0.01s WALL ( 334 calls) fftw : 3.47s CPU 3.84s WALL ( 119544 calls) davcio : 0.05s CPU 0.07s WALL ( 7440 calls) write_rec : 0.15s CPU 0.17s WALL ( 119 calls) PHONON : 7.33s CPU 7.95s WALL