[warn] Epoll ADD(4) on fd 1 failed. Old events were 0; read change was 0 (none); write change was 1 (add): Operation not permitted [warn] Epoll ADD(4) on fd 2 failed. Old events were 0; read change was 0 (none); write change was 1 (add): Operation not permitted ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job has been aborted. ------------------------------------------------------- -------------------------------------------------------------------------- mpirun detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was: Process name: [[46226,1],0] Exit code: 1 -------------------------------------------------------------------------- Program PHONON v.5.2.0 starts on 18Dec2015 at 10:48: 7 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 R & G space division: proc/nbgrp/npool/nimage = 4 Reading data from directory: ./scratch/LTA.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 3636 3636 941 329634 329634 43542 Max 3637 3637 943 329635 329635 43545 Sum 14545 14545 3769 1318537 1318537 174173 Eigenvectors exchange needed 34 73 Eigenvectors exchange needed 34 74 Eigenvectors exchange needed 34 75 Eigenvectors exchange needed 35 36 Eigenvectors exchange needed 35 73 Eigenvectors exchange needed 36 74 Eigenvectors exchange needed 36 75 Eigenvectors exchange needed 37 73 Eigenvectors exchange needed 38 75 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 0 lattice parameter (alat) = 22.5236 a.u. unit-cell volume = 11426.5748 (a.u.)^3 number of atoms/cell = 72 number of atomic types = 2 kinetic-energy cut-off = 90.0000 Ry charge density cut-off = 360.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA-PZ-NOGX-NOGC ( 1 1 0 0 0 0) celldm(1)= 22.52365 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) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 O 15.9940 tau( 1) = ( -0.00000 0.21220 0.50000 ) 2 O 15.9940 tau( 2) = ( 0.11030 0.11030 0.33840 ) 3 O 15.9940 tau( 3) = ( -0.00000 0.29670 0.29670 ) 4 Si 28.0860 tau( 4) = ( -0.00000 0.18230 0.36840 ) 5 O 15.9940 tau( 5) = ( -0.00000 0.78780 0.50000 ) 6 O 15.9940 tau( 6) = ( 0.50000 -0.00000 0.21220 ) 7 O 15.9940 tau( 7) = ( 0.50000 -0.00000 0.78780 ) 8 O 15.9940 tau( 8) = ( 0.21220 0.50000 0.00000 ) 9 O 15.9940 tau( 9) = ( 0.78780 0.50000 0.00000 ) 10 O 15.9940 tau( 10) = ( 0.21220 -0.00000 0.50000 ) 11 O 15.9940 tau( 11) = ( 0.78780 -0.00000 0.50000 ) 12 O 15.9940 tau( 12) = ( -0.00000 0.50000 0.78780 ) 13 O 15.9940 tau( 13) = ( -0.00000 0.50000 0.21220 ) 14 O 15.9940 tau( 14) = ( 0.50000 0.21220 0.00000 ) 15 O 15.9940 tau( 15) = ( 0.50000 0.78780 0.00000 ) 16 O 15.9940 tau( 16) = ( 0.88970 0.88970 0.33840 ) 17 O 15.9940 tau( 17) = ( 0.88970 0.11030 0.66160 ) 18 O 15.9940 tau( 18) = ( 0.11030 0.88970 0.66160 ) 19 O 15.9940 tau( 19) = ( 0.33840 0.11030 0.11030 ) 20 O 15.9940 tau( 20) = ( 0.33840 0.88970 0.88970 ) 21 O 15.9940 tau( 21) = ( 0.66160 0.88970 0.11030 ) 22 O 15.9940 tau( 22) = ( 0.66160 0.11030 0.88970 ) 23 O 15.9940 tau( 23) = ( 0.11030 0.33840 0.11030 ) 24 O 15.9940 tau( 24) = ( 0.88970 0.33840 0.88970 ) 25 O 15.9940 tau( 25) = ( 0.11030 0.66160 0.88970 ) 26 O 15.9940 tau( 26) = ( 0.88970 0.66160 0.11030 ) 27 O 15.9940 tau( 27) = ( 0.11030 0.11030 0.66160 ) 28 O 15.9940 tau( 28) = ( 0.88970 0.88970 0.66160 ) 29 O 15.9940 tau( 29) = ( 0.11030 0.88970 0.33840 ) 30 O 15.9940 tau( 30) = ( 0.88970 0.11030 0.33840 ) 31 O 15.9940 tau( 31) = ( 0.11030 0.33840 0.88970 ) 32 O 15.9940 tau( 32) = ( 0.88970 0.33840 0.11030 ) 33 O 15.9940 tau( 33) = ( 0.88970 0.66160 0.88970 ) 34 O 15.9940 tau( 34) = ( 0.11030 0.66160 0.11030 ) 35 O 15.9940 tau( 35) = ( 0.33840 0.11030 0.88970 ) 36 O 15.9940 tau( 36) = ( 0.33840 0.88970 0.11030 ) 37 O 15.9940 tau( 37) = ( 0.66160 0.11030 0.11030 ) 38 O 15.9940 tau( 38) = ( 0.66160 0.88970 0.88970 ) 39 O 15.9940 tau( 39) = ( -0.00000 0.70330 0.29670 ) 40 O 15.9940 tau( 40) = ( -0.00000 0.29670 0.70330 ) 41 O 15.9940 tau( 41) = ( -0.00000 0.70330 0.70330 ) 42 O 15.9940 tau( 42) = ( 0.29670 -0.00000 0.29670 ) 43 O 15.9940 tau( 43) = ( 0.29670 -0.00000 0.70330 ) 44 O 15.9940 tau( 44) = ( 0.70330 -0.00000 0.29670 ) 45 O 15.9940 tau( 45) = ( 0.70330 -0.00000 0.70330 ) 46 O 15.9940 tau( 46) = ( 0.29670 0.29670 0.00000 ) 47 O 15.9940 tau( 47) = ( 0.70330 0.29670 0.00000 ) 48 O 15.9940 tau( 48) = ( 0.29670 0.70330 0.00000 ) 49 O 15.9940 tau( 49) = ( 0.70330 0.70330 0.00000 ) 50 Si 28.0860 tau( 50) = ( -0.00000 0.81770 0.36840 ) 51 Si 28.0860 tau( 51) = ( -0.00000 0.18230 0.63160 ) 52 Si 28.0860 tau( 52) = ( -0.00000 0.81770 0.63160 ) 53 Si 28.0860 tau( 53) = ( 0.36840 -0.00000 0.18230 ) 54 Si 28.0860 tau( 54) = ( 0.36840 -0.00000 0.81770 ) 55 Si 28.0860 tau( 55) = ( 0.63160 -0.00000 0.18230 ) 56 Si 28.0860 tau( 56) = ( 0.63160 -0.00000 0.81770 ) 57 Si 28.0860 tau( 57) = ( 0.18230 0.36840 0.00000 ) 58 Si 28.0860 tau( 58) = ( 0.81770 0.36840 0.00000 ) 59 Si 28.0860 tau( 59) = ( 0.18230 0.63160 0.00000 ) 60 Si 28.0860 tau( 60) = ( 0.81770 0.63160 0.00000 ) 61 Si 28.0860 tau( 61) = ( 0.18230 -0.00000 0.63160 ) 62 Si 28.0860 tau( 62) = ( 0.81770 -0.00000 0.63160 ) 63 Si 28.0860 tau( 63) = ( 0.18230 -0.00000 0.36840 ) 64 Si 28.0860 tau( 64) = ( 0.81770 -0.00000 0.36840 ) 65 Si 28.0860 tau( 65) = ( -0.00000 0.36840 0.81770 ) 66 Si 28.0860 tau( 66) = ( -0.00000 0.36840 0.18230 ) 67 Si 28.0860 tau( 67) = ( -0.00000 0.63160 0.81770 ) 68 Si 28.0860 tau( 68) = ( -0.00000 0.63160 0.18230 ) 69 Si 28.0860 tau( 69) = ( 0.36840 0.18230 0.00000 ) 70 Si 28.0860 tau( 70) = ( 0.36840 0.81770 0.00000 ) 71 Si 28.0860 tau( 71) = ( 0.63160 0.18230 0.00000 ) 72 Si 28.0860 tau( 72) = ( 0.63160 0.81770 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 4626.1546 ( 329635 G-vectors) FFT grid: (144,144,144) number of k points= 4 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.2500000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.7500000 k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.7500000 k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.2500000 PseudoPot. # 1 for Si read from file: /global/espresso/pseudo/Si.pz-hgh.UPF MD5 check sum: 25fb7e4b2a424837d2736a86fcdce72e Pseudo is Norm-conserving, Zval = 4.0 Generated in analytical, separable form Using radial grid of 1141 points, 3 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 PseudoPot. # 2 for O read from file: /global/espresso/pseudo/O.pz-hgh.UPF MD5 check sum: 9c3213c38e11527cd347dae851a6ebc4 Pseudo is Norm-conserving, Zval = 6.0 Generated in analytical, separable form Using radial grid of 1095 points, 1 beta functions with: l(1) = 0 Mode symmetry, O_h (m-3m) point group: Electric field: Dielectric constant Born effective charges as d Force / d E Raman tensor Atomic displacements: There are 88 irreducible representations Representation 1 1 modes -A_1g G_1 G_1+ To be done Representation 2 1 modes -A_1g G_1 G_1+ To be done Representation 3 1 modes -A_1g G_1 G_1+ To be done Representation 4 1 modes -A_1g G_1 G_1+ To be done Representation 5 1 modes -A_1g G_1 G_1+ To be done Representation 6 1 modes -A_1g G_1 G_1+ To be done Representation 7 1 modes -A_2g G_2 G_2+ To be done Representation 8 1 modes -A_2g G_2 G_2+ To be done Representation 9 1 modes -A_2g G_2 G_2+ To be done Representation 10 1 modes -A_2g G_2 G_2+ To be done Representation 11 1 modes -A_2g G_2 G_2+ To be done Representation 12 2 modes -E_g G_12 G_3+ To be done Representation 13 2 modes -E_g G_12 G_3+ To be done Representation 14 2 modes -E_g G_12 G_3+ To be done Representation 15 2 modes -E_g G_12 G_3+ To be done Representation 16 2 modes -E_g G_12 G_3+ To be done Representation 17 2 modes -E_g G_12 G_3+ To be done Representation 18 2 modes -E_g G_12 G_3+ To be done Representation 19 2 modes -E_g G_12 G_3+ To be done Representation 20 2 modes -E_g G_12 G_3+ To be done Representation 21 2 modes -E_g G_12 G_3+ To be done Representation 22 2 modes -E_g G_12 G_3+ To be done Representation 23 6 modes -T_1g G_15' G_4+ To be done Representation 24 3 modes -T_1g G_15' G_4+ To be done Representation 25 3 modes -T_1g G_15' G_4+ To be done Representation 26 3 modes -T_1g G_15' G_4+ To be done Representation 27 3 modes -T_1g G_15' G_4+ To be done Representation 28 3 modes -T_1g G_15' G_4+ To be done Representation 29 3 modes -T_1g G_15' G_4+ To be done Representation 30 3 modes -T_1g G_15' G_4+ To be done Representation 31 3 modes -T_1g G_15' G_4+ To be done Representation 32 3 modes -T_1g G_15' G_4+ To be done Representation 33 3 modes -T_1g G_15' G_4+ To be done Representation 34 3 modes -T_2g G_25' G_5+ To be done Representation 35 3 modes -T_1g G_15' G_4+ To be done Representation 36 3 modes -T_2g G_25' G_5+ To be done Representation 37 3 modes -T_2g G_25' G_5+ To be done Representation 38 3 modes -T_2g G_25' G_5+ To be done Representation 39 3 modes -T_2g G_25' G_5+ To be done Representation 40 3 modes -T_2g G_25' G_5+ To be done Representation 41 3 modes -T_2g G_25' G_5+ To be done Representation 42 3 modes -T_2g G_25' G_5+ To be done Representation 43 3 modes -T_2g G_25' G_5+ To be done Representation 44 3 modes -T_2g G_25' G_5+ To be done Representation 45 3 modes -T_2g G_25' G_5+ To be done Representation 46 3 modes -T_2g G_25' G_5+ To be done Representation 47 1 modes -A_1u G_1' G_1- To be done Representation 48 1 modes -A_1u G_1' G_1- To be done Representation 49 1 modes -A_2u G_2' G_2- To be done Representation 50 1 modes -A_2u G_2' G_2- To be done Representation 51 1 modes -A_2u G_2' G_2- To be done Representation 52 1 modes -A_2u G_2' G_2- To be done Representation 53 2 modes -E_u G_12' G_3- To be done Representation 54 2 modes -E_u G_12' G_3- To be done Representation 55 2 modes -E_u G_12' G_3- To be done Representation 56 2 modes -E_u G_12' G_3- To be done Representation 57 2 modes -E_u G_12' G_3- To be done Representation 58 2 modes -E_u G_12' G_3- To be done Representation 59 3 modes -T_1u G_15 G_4- To be done Representation 60 3 modes -T_1u G_15 G_4- To be done Representation 61 3 modes -T_1u G_15 G_4- To be done Representation 62 3 modes -T_1u G_15 G_4- To be done Representation 63 3 modes -T_1u G_15 G_4- To be done Representation 64 3 modes -T_1u G_15 G_4- To be done Representation 65 3 modes -T_1u G_15 G_4- To be done Representation 66 3 modes -T_1u G_15 G_4- To be done Representation 67 3 modes -T_1u G_15 G_4- To be done Representation 68 3 modes -T_1u G_15 G_4- To be done Representation 69 3 modes -T_1u G_15 G_4- To be done Representation 70 3 modes -T_1u G_15 G_4- To be done Representation 71 3 modes -T_1u G_15 G_4- To be done Representation 72 3 modes -T_1u G_15 G_4- To be done Representation 73 3 modes -T_1u G_15 G_4- To be done Representation 74 3 modes -T_1u G_15 G_4- To be done Representation 75 3 modes -T_2u G_25 G_5- To be done Representation 76 3 modes -T_2u G_25 G_5- To be done Representation 77 3 modes -T_2u G_25 G_5- To be done Representation 78 3 modes -T_2u G_25 G_5- To be done Representation 79 3 modes -T_2u G_25 G_5- To be done Representation 80 3 modes -T_2u G_25 G_5- To be done Representation 81 3 modes -T_2u G_25 G_5- To be done Representation 82 3 modes -T_2u G_25 G_5- To be done Representation 83 3 modes -T_2u G_25 G_5- To be done Representation 84 3 modes -T_2u G_25 G_5- To be done Representation 85 3 modes -T_2u G_25 G_5- To be done Representation 86 3 modes -T_2u G_25 G_5- To be done Representation 87 3 modes -T_2u G_25 G_5- To be done Representation 88 3 modes -T_2u G_25 G_5- To be done Alpha used in Ewald sum = 2.8000 PHONON : 6m51.96s CPU 11m35.10s WALL Electric Fields Calculation iter # 1 total cpu time : 15960.8 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.925E-09 iter # 2 total cpu time : 23834.4 secs av.it.: 16.0 thresh= 9.447E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.634E-09 iter # 3 total cpu time : 31859.5 secs av.it.: 16.0 thresh= 5.132E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.339E-10 iter # 4 total cpu time : 39791.3 secs av.it.: 17.0 thresh= 1.157E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.765E-12 iter # 5 total cpu time : 47946.7 secs av.it.: 17.0 thresh= 1.329E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.328E-13 iter # 6 total cpu time : 55925.3 secs av.it.: 17.0 thresh= 4.825E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.463E-14 iter # 7 total cpu time : 63746.3 secs av.it.: 17.0 thresh= 2.113E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.278E-15 End of electric fields calculation Dielectric constant in cartesian axis ( 1.744425466 0.000000000 0.000000000 ) ( 0.000000000 1.744425466 0.000000000 ) ( 0.000000000 0.000000000 1.744425466 ) Effective charges (d Force / dE) in cartesian axis atom 1 O Ex ( -0.80834 -0.00000 0.00000 ) Ey ( 0.00000 -0.98206 0.00000 ) Ez ( 0.00000 0.00000 -3.01865 ) atom 2 O Ex ( -1.70055 0.78668 0.09549 ) Ey ( 0.78668 -1.70055 0.09549 ) Ez ( 0.11022 0.11022 -1.08584 ) atom 3 O Ex ( -0.73392 0.00000 -0.00000 ) Ey ( 0.00000 -2.11268 1.29234 ) Ez ( 0.00000 1.29234 -2.11268 ) atom 4 Si Ex ( 2.62497 -0.00000 -0.00000 ) Ey ( 0.00000 3.27912 -0.46136 ) Ez ( 0.00000 -0.70616 3.55450 ) atom 5 O Ex ( -0.80834 -0.00000 0.00000 ) Ey ( 0.00000 -0.98206 0.00000 ) Ez ( 0.00000 0.00000 -3.01865 ) atom 6 O Ex ( -3.01865 0.00000 -0.00000 ) Ey ( 0.00000 -0.80834 0.00000 ) Ez ( 0.00000 0.00000 -0.98206 ) atom 7 O Ex ( -3.01865 0.00000 -0.00000 ) Ey ( 0.00000 -0.80834 0.00000 ) Ez ( 0.00000 0.00000 -0.98206 ) atom 8 O Ex ( -0.98206 0.00000 0.00000 ) Ey ( 0.00000 -3.01865 0.00000 ) Ez ( 0.00000 0.00000 -0.80834 ) atom 9 O Ex ( -0.98206 0.00000 0.00000 ) Ey ( 0.00000 -3.01865 0.00000 ) Ez ( 0.00000 0.00000 -0.80834 ) atom 10 O Ex ( -0.98206 0.00000 0.00000 ) Ey ( 0.00000 -0.80834 0.00000 ) Ez ( 0.00000 0.00000 -3.01865 ) atom 11 O Ex ( -0.98206 0.00000 0.00000 ) Ey ( 0.00000 -0.80834 0.00000 ) Ez ( 0.00000 0.00000 -3.01865 ) atom 12 O Ex ( -0.80834 0.00000 -0.00000 ) Ey ( 0.00000 -3.01865 0.00000 ) Ez ( 0.00000 -0.00000 -0.98206 ) atom 13 O Ex ( -0.80834 0.00000 -0.00000 ) Ey ( 0.00000 -3.01865 0.00000 ) Ez ( 0.00000 -0.00000 -0.98206 ) atom 14 O Ex ( -3.01865 0.00000 0.00000 ) Ey ( 0.00000 -0.98206 0.00000 ) Ez ( -0.00000 -0.00000 -0.80834 ) atom 15 O Ex ( -3.01865 0.00000 0.00000 ) Ey ( 0.00000 -0.98206 0.00000 ) Ez ( 0.00000 -0.00000 -0.80834 ) atom 16 O Ex ( -1.70055 0.78668 -0.09549 ) Ey ( 0.78668 -1.70055 -0.09549 ) Ez ( -0.11022 -0.11022 -1.08584 ) atom 17 O Ex ( -1.70055 -0.78668 0.09549 ) Ey ( -0.78668 -1.70055 -0.09549 ) Ez ( 0.11022 -0.11022 -1.08584 ) atom 18 O Ex ( -1.70055 -0.78668 -0.09549 ) Ey ( -0.78668 -1.70055 0.09549 ) Ez ( -0.11022 0.11022 -1.08584 ) atom 19 O Ex ( -1.08584 0.11022 0.11022 ) Ey ( 0.09549 -1.70055 0.78668 ) Ez ( 0.09549 0.78668 -1.70055 ) atom 20 O Ex ( -1.08584 -0.11022 -0.11022 ) Ey ( -0.09549 -1.70055 0.78668 ) Ez ( -0.09549 0.78668 -1.70055 ) atom 21 O Ex ( -1.08584 0.11022 -0.11022 ) Ey ( 0.09549 -1.70055 -0.78668 ) Ez ( -0.09549 -0.78668 -1.70055 ) atom 22 O Ex ( -1.08584 -0.11022 0.11022 ) Ey ( -0.09549 -1.70055 -0.78668 ) Ez ( 0.09549 -0.78668 -1.70055 ) atom 23 O Ex ( -1.70055 0.09549 0.78668 ) Ey ( 0.11022 -1.08584 0.11022 ) Ez ( 0.78668 0.09549 -1.70055 ) atom 24 O Ex ( -1.70055 -0.09549 0.78668 ) Ey ( -0.11022 -1.08584 -0.11022 ) Ez ( 0.78668 -0.09549 -1.70055 ) atom 25 O Ex ( -1.70055 -0.09549 -0.78668 ) Ey ( -0.11022 -1.08584 0.11022 ) Ez ( -0.78668 0.09549 -1.70055 ) atom 26 O Ex ( -1.70055 0.09549 -0.78668 ) Ey ( 0.11022 -1.08584 -0.11022 ) Ez ( -0.78668 -0.09549 -1.70055 ) atom 27 O Ex ( -1.70055 0.78668 -0.09549 ) Ey ( 0.78668 -1.70055 -0.09549 ) Ez ( -0.11022 -0.11022 -1.08584 ) atom 28 O Ex ( -1.70055 0.78668 0.09549 ) Ey ( 0.78668 -1.70055 0.09549 ) Ez ( 0.11022 0.11022 -1.08584 ) atom 29 O Ex ( -1.70055 -0.78668 0.09549 ) Ey ( -0.78668 -1.70055 -0.09549 ) Ez ( 0.11022 -0.11022 -1.08584 ) atom 30 O Ex ( -1.70055 -0.78668 -0.09549 ) Ey ( -0.78668 -1.70055 0.09549 ) Ez ( -0.11022 0.11022 -1.08584 ) atom 31 O Ex ( -1.70055 0.09549 -0.78668 ) Ey ( 0.11022 -1.08584 -0.11022 ) Ez ( -0.78668 -0.09549 -1.70055 ) atom 32 O Ex ( -1.70055 -0.09549 -0.78668 ) Ey ( -0.11022 -1.08584 0.11022 ) Ez ( -0.78668 0.09549 -1.70055 ) atom 33 O Ex ( -1.70055 0.09549 0.78668 ) Ey ( 0.11022 -1.08584 0.11022 ) Ez ( 0.78668 0.09549 -1.70055 ) atom 34 O Ex ( -1.70055 -0.09549 0.78668 ) Ey ( -0.11022 -1.08584 -0.11022 ) Ez ( 0.78668 -0.09549 -1.70055 ) atom 35 O Ex ( -1.08584 0.11022 -0.11022 ) Ey ( 0.09549 -1.70055 -0.78668 ) Ez ( -0.09549 -0.78668 -1.70055 ) atom 36 O Ex ( -1.08584 -0.11022 0.11022 ) Ey ( -0.09549 -1.70055 -0.78668 ) Ez ( 0.09549 -0.78668 -1.70055 ) atom 37 O Ex ( -1.08584 -0.11022 -0.11022 ) Ey ( -0.09549 -1.70055 0.78668 ) Ez ( -0.09549 0.78668 -1.70055 ) atom 38 O Ex ( -1.08584 0.11022 0.11022 ) Ey ( 0.09549 -1.70055 0.78668 ) Ez ( 0.09549 0.78668 -1.70055 ) atom 39 O Ex ( -0.73392 0.00000 0.00000 ) Ey ( -0.00000 -2.11268 -1.29234 ) Ez ( 0.00000 -1.29234 -2.11268 ) atom 40 O Ex ( -0.73392 0.00000 0.00000 ) Ey ( 0.00000 -2.11268 -1.29234 ) Ez ( 0.00000 -1.29234 -2.11268 ) atom 41 O Ex ( -0.73392 0.00000 -0.00000 ) Ey ( 0.00000 -2.11268 1.29234 ) Ez ( 0.00000 1.29234 -2.11268 ) atom 42 O Ex ( -2.11268 0.00000 1.29234 ) Ey ( 0.00000 -0.73392 0.00000 ) Ez ( 1.29234 -0.00000 -2.11268 ) atom 43 O Ex ( -2.11268 0.00000 -1.29234 ) Ey ( -0.00000 -0.73392 0.00000 ) Ez ( -1.29234 0.00000 -2.11268 ) atom 44 O Ex ( -2.11268 0.00000 -1.29234 ) Ey ( 0.00000 -0.73392 -0.00000 ) Ez ( -1.29234 0.00000 -2.11268 ) atom 45 O Ex ( -2.11268 0.00000 1.29234 ) Ey ( -0.00000 -0.73392 0.00000 ) Ez ( 1.29234 0.00000 -2.11268 ) atom 46 O Ex ( -2.11268 1.29234 -0.00000 ) Ey ( 1.29234 -2.11268 0.00000 ) Ez ( -0.00000 0.00000 -0.73392 ) atom 47 O Ex ( -2.11268 -1.29234 0.00000 ) Ey ( -1.29234 -2.11268 -0.00000 ) Ez ( -0.00000 -0.00000 -0.73392 ) atom 48 O Ex ( -2.11268 -1.29234 0.00000 ) Ey ( -1.29234 -2.11268 0.00000 ) Ez ( 0.00000 0.00000 -0.73392 ) atom 49 O Ex ( -2.11268 1.29234 -0.00000 ) Ey ( 1.29234 -2.11268 -0.00000 ) Ez ( -0.00000 -0.00000 -0.73392 ) atom 50 Si Ex ( 2.62497 0.00000 0.00000 ) Ey ( 0.00000 3.27912 0.46136 ) Ez ( 0.00000 0.70616 3.55450 ) atom 51 Si Ex ( 2.62497 0.00000 -0.00000 ) Ey ( 0.00000 3.27912 0.46136 ) Ez ( 0.00000 0.70616 3.55450 ) atom 52 Si Ex ( 2.62497 0.00000 0.00000 ) Ey ( -0.00000 3.27912 -0.46136 ) Ez ( 0.00000 -0.70616 3.55450 ) atom 53 Si Ex ( 3.55450 -0.00000 -0.70616 ) Ey ( -0.00000 2.62497 0.00000 ) Ez ( -0.46136 0.00000 3.27912 ) atom 54 Si Ex ( 3.55450 0.00000 0.70616 ) Ey ( -0.00000 2.62497 -0.00000 ) Ez ( 0.46136 0.00000 3.27912 ) atom 55 Si Ex ( 3.55450 -0.00000 0.70616 ) Ey ( -0.00000 2.62497 -0.00000 ) Ez ( 0.46136 0.00000 3.27912 ) atom 56 Si Ex ( 3.55450 0.00000 -0.70616 ) Ey ( -0.00000 2.62497 0.00000 ) Ez ( -0.46136 0.00000 3.27912 ) atom 57 Si Ex ( 3.27912 -0.46136 0.00000 ) Ey ( -0.70616 3.55450 0.00000 ) Ez ( 0.00000 0.00000 2.62497 ) atom 58 Si Ex ( 3.27912 0.46136 -0.00000 ) Ey ( 0.70616 3.55450 0.00000 ) Ez ( 0.00000 0.00000 2.62497 ) atom 59 Si Ex ( 3.27912 0.46136 0.00000 ) Ey ( 0.70616 3.55450 0.00000 ) Ez ( -0.00000 0.00000 2.62497 ) atom 60 Si Ex ( 3.27912 -0.46136 0.00000 ) Ey ( -0.70616 3.55450 0.00000 ) Ez ( -0.00000 0.00000 2.62497 ) atom 61 Si Ex ( 3.27912 0.00000 0.46136 ) Ey ( 0.00000 2.62497 -0.00000 ) Ez ( 0.70616 -0.00000 3.55450 ) atom 62 Si Ex ( 3.27912 0.00000 -0.46136 ) Ey ( -0.00000 2.62497 0.00000 ) Ez ( -0.70616 -0.00000 3.55450 ) atom 63 Si Ex ( 3.27912 -0.00000 -0.46136 ) Ey ( 0.00000 2.62497 -0.00000 ) Ez ( -0.70616 0.00000 3.55450 ) atom 64 Si Ex ( 3.27912 -0.00000 0.46136 ) Ey ( 0.00000 2.62497 -0.00000 ) Ez ( 0.70616 -0.00000 3.55450 ) atom 65 Si Ex ( 2.62497 0.00000 0.00000 ) Ey ( -0.00000 3.55450 0.70616 ) Ez ( 0.00000 0.46136 3.27912 ) atom 66 Si Ex ( 2.62497 0.00000 0.00000 ) Ey ( 0.00000 3.55450 -0.70616 ) Ez ( 0.00000 -0.46136 3.27912 ) atom 67 Si Ex ( 2.62497 0.00000 0.00000 ) Ey ( 0.00000 3.55450 -0.70616 ) Ez ( 0.00000 -0.46136 3.27912 ) atom 68 Si Ex ( 2.62497 0.00000 0.00000 ) Ey ( 0.00000 3.55450 0.70616 ) Ez ( -0.00000 0.46136 3.27912 ) atom 69 Si Ex ( 3.55450 -0.70616 0.00000 ) Ey ( -0.46136 3.27912 -0.00000 ) Ez ( 0.00000 0.00000 2.62497 ) atom 70 Si Ex ( 3.55450 0.70616 0.00000 ) Ey ( 0.46136 3.27912 -0.00000 ) Ez ( -0.00000 0.00000 2.62497 ) atom 71 Si Ex ( 3.55450 0.70616 0.00000 ) Ey ( 0.46136 3.27912 -0.00000 ) Ez ( -0.00000 0.00000 2.62497 ) atom 72 Si Ex ( 3.55450 -0.70616 0.00000 ) Ey ( -0.46136 3.27912 0.00000 ) Ez ( 0.00000 0.00000 2.62497 ) Calling punch_plot_e Writing on file drho Computing Pc [DH,Drho] |psi> Derivative coefficient: 0.001000 Threshold: 1.00E-12 Non-scf u_k: avg # of iterations = 30.2 Non-scf Du_k: avg # of iterations = 40.0 Dielectric constant from finite-differences ( 1.744588902 0.000000000 0.000000000 ) ( 0.000000000 1.744588902 0.000000000 ) ( 0.000000000 0.000000000 1.744588902 ) Computing Second order response iter # 1 av.it.: 9.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.408E-09 iter # 2 av.it.: 16.9 thresh= 4.907E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.532E-10 iter # 3 av.it.: 17.8 thresh= 1.879E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.698E-10 iter # 4 av.it.: 17.5 thresh= 1.303E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.921E-11 iter # 5 av.it.: 17.5 thresh= 4.383E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.509E-13 Maximum CPU time exceeded max_seconds = 350000.00 elapsed seconds = 361758.49 PHONON : 3d 21h 5m CPU 4d 4h34m WALL INITIALIZATION: phq_setup : 0.46s CPU 0.70s WALL ( 1 calls) phq_init : 405.93s CPU 406.74s WALL ( 1 calls) phq_init : 405.93s CPU 406.74s WALL ( 1 calls) init_vloc : 0.13s CPU 0.13s WALL ( 1 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 56617.03s CPU 63085.34s WALL ( 1 calls) dielec : 1.37s CPU 519.04s WALL ( 1 calls) zstar_eu : 15860.64s CPU 16099.26s WALL ( 1 calls) RAMAN COEFFICIENTS, THIRD-ORDER CHI: dhdrhopsi : 188196.77s CPU 192077.63s WALL ( 1 calls) dvpsi_e2 : 9696.62s CPU 11289.65s WALL ( 1 calls) solve_e2 : 64330.24s CPU 78248.92s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 334.21s CPU 334.79s WALL ( 1 calls) dynmat0 : 334.21s CPU 334.79s WALL ( 1 calls) dynmat_us : 116.09s CPU 116.38s WALL ( 1 calls) d2ionq : 218.05s CPU 218.13s WALL ( 1 calls) dynmat_us : 116.09s CPU 116.38s WALL ( 1 calls) dvqpsi_us : 15710.74s CPU 15725.14s WALL ( 864 calls) ortho : 1488.01s CPU 1488.63s WALL ( 168 calls) cgsolve : 277281.75s CPU 278098.15s WALL ( 360 calls) incdrhoscf : 2194.69s CPU 2197.70s WALL ( 204 calls) dv_of_drho : 8.79s CPU 8.81s WALL ( 60 calls) mix_pot : 14.74s CPU 1421.06s WALL ( 12 calls) dvqpsi_us : 15710.74s CPU 15725.14s WALL ( 864 calls) dvqpsi_us_on : 6810.00s CPU 6813.06s WALL ( 864 calls) cgsolve : 277281.75s CPU 278098.15s WALL ( 360 calls) ch_psi : 272963.35s CPU 273729.40s WALL ( 12274 calls) ch_psi : 272963.35s CPU 273729.40s WALL ( 12274 calls) h_psiq : 157864.04s CPU 158006.90s WALL ( 12274 calls) last : 115010.81s CPU 115172.48s WALL ( 12274 calls) h_psiq : 157864.04s CPU 158006.90s WALL ( 12274 calls) firstfft : 40020.41s CPU 40077.06s WALL ( 1709174 calls) secondfft : 39311.71s CPU 39357.35s WALL ( 1709174 calls) add_vuspsi : 37258.28s CPU 37273.78s WALL ( 140909 calls) incdrhoscf : 2194.69s CPU 2197.70s WALL ( 204 calls) General routines calbec : 74150.36s CPU 74181.45s WALL ( 281934 calls) fft : 7.48s CPU 7.50s WALL ( 184 calls) ffts : 57.57s CPU 57.70s WALL ( 864 calls) fftw : 94384.46s CPU 94496.48s WALL ( 4363682 calls) davcio : 5.36s CPU 24647.24s WALL ( 3702 calls) write_rec : 3.43s CPU 255.41s WALL ( 12 calls) PHONON : 3d 21h 5m CPU 4d 4h34m WALL This run was terminated on: 15:22:13 22Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1