Program PHCG v.5.4.0 starts on 28Apr2016 at 12:46:21 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 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 Reading data from directory: /home/shaofeng/QEcalculation/CaOH/tmp/CaOH_scf.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 = PBE ( 1 4 3 4 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 96 96 23 2963 2963 372 Max 97 97 26 2964 2964 378 Sum 769 769 199 23711 23711 3005 Tot 385 385 100 *** Starting Conjugate Gradient minimization *** *** pol. # 1 : 43 iterations *** pol. # 2 : 43 iterations *** pol. # 3 : 37 iterations ATOMIC_POSITIONS H 1.042675485 1.805966919 2.845740695 H 2.085350972 -0.000000002 -2.845740695 O 1.042675485 1.805966919 3.808402464 O 2.085350972 -0.000000002 -3.808402464 Ca 0.000000000 0.000000000 0.000000000 dielectric constant polarizability (A^3) 7.537315 -0.000002 0.000000 0.915766E+01 -0.774697E-05 0.746536E-06 -0.000002 7.537311 0.000000 -0.774697E-05 0.915766E+01 -0.258487E-06 0.000000 0.000000 3.182861 0.746544E-06 -0.258467E-06 0.562688E+01 z*( 1) 0.5282 0.0000 0.0000 0.0000 0.5282 0.0000 0.0000 0.0000 -0.4646 z*( 2) 0.5282 0.0000 0.0000 0.0000 0.5282 0.0000 0.0000 0.0000 -0.4646 z*( 3) -4.2186 0.0000 0.0000 0.0000 -4.2186 0.0000 0.0000 0.0000 -1.4077 z*( 4) -4.2186 0.0000 0.0000 0.0000 -4.2186 0.0000 0.0000 0.0000 -1.4077 z*( 5) 3.0099 0.0000 0.0000 0.0000 3.0099 0.0000 0.0000 0.0000 2.3146 *** Starting Conjugate Gradient minimization *** d2ion: alpha = 0.50 *** mode # 1 : 38 iterations *** mode # 2 : 38 iterations *** mode # 3 : 37 iterations *** mode # 4 : using symmetry *** mode # 5 : using symmetry *** mode # 6 : using symmetry *** mode # 7 : 43 iterations *** mode # 8 : 43 iterations *** mode # 9 : 39 iterations *** mode # 10 : using symmetry *** mode # 11 : using symmetry *** mode # 12 : using symmetry *** mode # 13 : using asr *** mode # 14 : using asr *** mode # 15 : using asr Symmetry violation sum_ij |D_ij-D_ji| : 0.040558 ASR violation sum_i |D_ij| : 0.040536 diagonalizing the dynamical matrix ... ************************************************************************** omega( 1) = -2.058658 [THz] = -68.669435 [cm-1] omega( 2) = -2.058581 [THz] = -68.666868 [cm-1] omega( 3) = -0.000009 [THz] = -0.000304 [cm-1] omega( 4) = -0.000002 [THz] = -0.000076 [cm-1] omega( 5) = -0.000002 [THz] = -0.000070 [cm-1] omega( 6) = 3.775403 [THz] = 125.933894 [cm-1] omega( 7) = 7.065609 [THz] = 235.683360 [cm-1] omega( 8) = 7.065621 [THz] = 235.683738 [cm-1] omega( 9) = 7.579239 [THz] = 252.816212 [cm-1] omega( 10) = 7.579246 [THz] = 252.816445 [cm-1] omega( 11) = 8.132429 [THz] = 271.268633 [cm-1] omega( 12) = 19.242195 [THz] = 641.850541 [cm-1] omega( 13) = 19.242197 [THz] = 641.850616 [cm-1] omega( 14) =107.435583 [THz] =3583.665298 [cm-1] omega( 15) =110.821391 [THz] =3696.603696 [cm-1] ************************************************************************** PHCG : 1.90s CPU 1.93s WALL cg_readin : 0.23s CPU 0.24s WALL ( 1 calls) init_vloc : 0.02s CPU 0.02s WALL ( 2 calls) fft : 0.36s CPU 0.37s WALL ( 2646 calls) fft_scatter : 0.54s CPU 0.52s WALL ( 16236 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls) cg_setup : 0.02s CPU 0.02s WALL ( 1 calls) setup_dgc : 0.01s CPU 0.01s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 1 calls) dvpsi_e : 0.14s CPU 0.14s WALL ( 3 calls) stres_us31 : 0.00s CPU 0.00s WALL ( 3 calls) stres_us32 : 0.00s CPU 0.00s WALL ( 3 calls) stres_us33 : 0.00s CPU 0.00s WALL ( 3 calls) stres_us34 : 0.00s CPU 0.00s WALL ( 3 calls) calbec : 0.04s CPU 0.04s WALL ( 1215 calls) cgsolve : 1.52s CPU 1.54s WALL ( 12 calls) h_h : 0.13s CPU 0.13s WALL ( 125 calls) fftw : 0.99s CPU 0.98s WALL ( 13590 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 486 calls) solve_e : 0.47s CPU 0.48s WALL ( 1 calls) a_h : 1.35s CPU 1.36s WALL ( 361 calls) dgradcorr : 0.32s CPU 0.32s WALL ( 361 calls) dielec : 0.01s CPU 0.01s WALL ( 1 calls) dvpsi_kb : 0.13s CPU 0.13s WALL ( 105 calls) solve_ph : 1.03s CPU 1.04s WALL ( 1 calls) dynmat_init : 0.00s CPU 0.00s WALL ( 1 calls) rhod2vkb : 0.00s CPU 0.00s WALL ( 1 calls) drhodv : 0.11s CPU 0.11s WALL ( 6 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 1 calls)