Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 1:38 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/5/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 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/5/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 0.2 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' 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 : 0.40s CPU 0.42s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.5 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-04 iter # 2 total cpu time : 0.5 secs av.it.: 8.7 thresh= 1.044E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.311E-04 iter # 3 total cpu time : 0.6 secs av.it.: 7.8 thresh= 1.520E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.033E-06 iter # 4 total cpu time : 0.6 secs av.it.: 8.5 thresh= 1.017E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.459E-09 iter # 5 total cpu time : 0.7 secs av.it.: 8.7 thresh= 8.636E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.044E-10 iter # 6 total cpu time : 0.7 secs av.it.: 8.6 thresh= 2.459E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.956E-12 iter # 7 total cpu time : 0.8 secs av.it.: 8.6 thresh= 3.155E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.216E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-05 iter # 2 total cpu time : 0.9 secs av.it.: 8.8 thresh= 5.700E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.416E-05 iter # 3 total cpu time : 1.0 secs av.it.: 7.8 thresh= 8.010E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-07 iter # 4 total cpu time : 1.0 secs av.it.: 8.2 thresh= 5.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.893E-09 iter # 5 total cpu time : 1.1 secs av.it.: 8.5 thresh= 6.240E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.760E-10 iter # 6 total cpu time : 1.1 secs av.it.: 8.7 thresh= 1.661E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.660E-11 iter # 7 total cpu time : 1.2 secs av.it.: 8.7 thresh= 4.074E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.743E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 1.2 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.537E-04 iter # 2 total cpu time : 1.3 secs av.it.: 8.7 thresh= 1.240E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.325E-04 iter # 3 total cpu time : 1.4 secs av.it.: 7.8 thresh= 1.824E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.125E-06 iter # 4 total cpu time : 1.4 secs av.it.: 8.4 thresh= 1.061E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.383E-09 iter # 5 total cpu time : 1.5 secs av.it.: 8.8 thresh= 7.990E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.601E-10 iter # 6 total cpu time : 1.5 secs av.it.: 8.5 thresh= 2.367E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.256E-11 iter # 7 total cpu time : 1.6 secs av.it.: 8.4 thresh= 3.545E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.821E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 1.6 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.536E-06 iter # 2 total cpu time : 1.7 secs av.it.: 8.9 thresh= 3.088E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-05 iter # 3 total cpu time : 1.8 secs av.it.: 8.2 thresh= 3.330E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.916E-07 iter # 4 total cpu time : 1.8 secs av.it.: 8.2 thresh= 6.258E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.967E-09 iter # 5 total cpu time : 1.9 secs av.it.: 8.6 thresh= 5.447E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.110E-10 iter # 6 total cpu time : 1.9 secs av.it.: 8.7 thresh= 1.453E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.069E-11 iter # 7 total cpu time : 2.0 secs av.it.: 8.7 thresh= 3.269E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.710E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 2.0 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.374E-06 iter # 2 total cpu time : 2.1 secs av.it.: 8.4 thresh= 1.172E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.983E-07 iter # 3 total cpu time : 2.1 secs av.it.: 8.2 thresh= 4.453E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.741E-10 iter # 4 total cpu time : 2.2 secs av.it.: 7.8 thresh= 2.596E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.802E-11 iter # 5 total cpu time : 2.3 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 : 2.3 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-05 iter # 2 total cpu time : 2.4 secs av.it.: 8.4 thresh= 3.196E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.636E-06 iter # 3 total cpu time : 2.4 secs av.it.: 8.2 thresh= 1.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.975E-10 iter # 4 total cpu time : 2.5 secs av.it.: 8.1 thresh= 1.994E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.425E-11 iter # 5 total cpu time : 2.5 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 Number of q in the star = 12 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.750000000 -0.250000000 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 -0.250000000 0.750000000 0.750000000 9 0.250000000 0.750000000 -0.750000000 10 -0.250000000 -0.750000000 -0.750000000 11 0.250000000 -0.750000000 0.750000000 12 -0.750000000 -0.250000000 -0.750000000 In addition there is the -q list: 1 -0.750000000 0.250000000 -0.750000000 2 0.750000000 0.750000000 0.250000000 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 0.250000000 -0.750000000 -0.750000000 9 -0.250000000 -0.750000000 0.750000000 10 0.250000000 0.750000000 0.750000000 11 -0.250000000 0.750000000 -0.750000000 12 0.750000000 0.250000000 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' init_run : 0.02s CPU 0.02s WALL ( 1 calls) electrons : 0.16s CPU 0.16s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.16s CPU 0.16s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 960 calls) cegterg : 0.12s CPU 0.14s WALL ( 40 calls) Called by sum_band: Called by *egterg: h_psi : 1.42s CPU 1.45s WALL ( 7613 calls) g_psi : 0.00s CPU 0.00s WALL ( 440 calls) cdiaghg : 0.00s CPU 0.02s WALL ( 480 calls) Called by h_psi: h_psi:pot : 1.41s CPU 1.44s WALL ( 7613 calls) h_psi:calbec : 0.10s CPU 0.09s WALL ( 7613 calls) vloc_psi : 1.24s CPU 1.27s WALL ( 7613 calls) add_vuspsi : 0.05s CPU 0.06s WALL ( 7613 calls) General routines calbec : 0.18s CPU 0.15s WALL ( 15386 calls) fft : 0.00s CPU 0.00s WALL ( 121 calls) ffts : 0.01s CPU 0.00s WALL ( 156 calls) fftw : 1.31s CPU 1.32s WALL ( 66754 calls) davcio : 0.02s CPU 0.02s WALL ( 4152 calls) Parallel routines fft_scatter : 0.41s CPU 0.42s WALL ( 67031 calls) PHONON : 2.38s CPU 2.53s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.03s CPU 0.03s WALL ( 1 calls) phq_init : 0.03s CPU 0.03s WALL ( 1 calls) init_vloc : 0.01s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 1.98s CPU 2.11s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 1.98s CPU 2.11s WALL ( 1 calls) solve_linter : 1.96s CPU 2.09s WALL ( 6 calls) drhodv : 0.02s CPU 0.01s WALL ( 6 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 1.98s CPU 2.11s WALL ( 1 calls) solve_linter : 1.96s CPU 2.09s WALL ( 6 calls) solve_linter : 1.96s CPU 2.09s WALL ( 6 calls) dvqpsi_us : 0.04s CPU 0.03s WALL ( 120 calls) ortho : 0.00s CPU 0.01s WALL ( 760 calls) cgsolve : 1.54s CPU 1.63s WALL ( 760 calls) incdrhoscf : 0.13s CPU 0.15s WALL ( 760 calls) vpsifft : 0.13s CPU 0.13s WALL ( 640 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 38 calls) mix_pot : 0.01s CPU 0.01s WALL ( 38 calls) psymdvscf : 0.03s CPU 0.03s WALL ( 38 calls) dvqpsi_us : 0.04s CPU 0.03s WALL ( 120 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 120 calls) cgsolve : 1.54s CPU 1.63s WALL ( 760 calls) ch_psi : 1.48s CPU 1.55s WALL ( 7093 calls) ch_psi : 1.48s CPU 1.55s WALL ( 7093 calls) h_psi : 1.42s CPU 1.45s WALL ( 7613 calls) last : 0.16s CPU 0.17s WALL ( 7093 calls) h_psi : 1.42s CPU 1.45s WALL ( 7613 calls) add_vuspsi : 0.05s CPU 0.06s WALL ( 7613 calls) incdrhoscf : 0.13s CPU 0.15s WALL ( 760 calls) General routines calbec : 0.18s CPU 0.15s WALL ( 15386 calls) fft : 0.00s CPU 0.00s WALL ( 121 calls) ffts : 0.01s CPU 0.00s WALL ( 156 calls) fftw : 1.31s CPU 1.32s WALL ( 66754 calls) davcio : 0.02s CPU 0.02s WALL ( 4152 calls) write_rec : 0.04s CPU 0.04s WALL ( 44 calls) PHONON : 2.38s CPU 2.53s WALL This run was terminated on: 14: 1:40 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=