Program PHCG v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:43:28 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: /home/pietro/espresso-svn/tempdir/sih4.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 file H.pz-vbc.UPF: wavefunction(s) 1S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 78 20 927 927 113 Max 79 79 22 932 932 116 Sum 313 313 85 3719 3719 459 *** Starting Conjugate Gradient minimization *** *** pol. # 1 : 15 iterations *** pol. # 2 : 15 iterations *** pol. # 3 : 15 iterations ATOMIC_POSITIONS Si 0.000000000 0.000000000 0.000000000 **** 0**** H 0.128530744 0.128530744 0.128530744 H -0.128530744 -0.128530744 0.128530744 H -0.128530744 0.128530744 -0.128530744 H 0.128530744 -0.128530744 -0.128530744 dielectric constant polarizability (A^3) 4.871083 -0.000000 -0.000001 0.861005E+01 -0.442805E-06 -0.438798E-05 -0.000000 4.871083 -0.000001 -0.442805E-06 0.861005E+01 -0.513857E-05 -0.000001 -0.000001 4.871078 -0.438798E-05 -0.513857E-05 0.861005E+01 z*( 1) -0.4487 -0.0000 0.0000 -0.0000 -0.4487 0.0000 0.0000 0.0000 -0.4487 z*( 2) -1.1346 -0.5787 -0.5787 -0.5787 -1.1346 -0.5787 -0.5787 -0.5787 -1.1346 z*( 3) -1.1346 -0.5787 0.5787 -0.5787 -1.1346 0.5787 0.5787 0.5787 -1.1346 z*( 4) -1.1346 0.5787 -0.5787 0.5787 -1.1346 0.5787 -0.5787 0.5787 -1.1346 z*( 5) -1.1346 0.5787 0.5787 0.5787 -1.1346 -0.5787 0.5787 -0.5787 -1.1346 *** Starting Conjugate Gradient minimization *** d2ion: alpha = 0.50 *** mode # 1 : using asr *** mode # 2 : using asr *** mode # 3 : using asr *** mode # 4 : 14 iterations *** mode # 5 : 14 iterations *** mode # 6 : 14 iterations *** mode # 7 : using symmetry *** mode # 8 : using symmetry *** mode # 9 : using symmetry *** mode # 10 : using symmetry *** mode # 11 : using symmetry *** mode # 12 : using symmetry *** mode # 13 : using symmetry *** mode # 14 : using symmetry *** mode # 15 : using symmetry Symmetry violation sum_ij |D_ij-D_ji| : 0.000066 ASR violation sum_i |D_ij| : 0.000049 diagonalizing the dynamical matrix ... ************************************************************************** omega( 1) =-15.335420 [THz] =-511.534551 [cm-1] omega( 2) =-15.335414 [THz] =-511.534365 [cm-1] omega( 3) =-15.335408 [THz] =-511.534150 [cm-1] omega( 4) = 0.000001 [THz] = 0.000022 [cm-1] omega( 5) = 0.000001 [THz] = 0.000027 [cm-1] omega( 6) = 0.000001 [THz] = 0.000030 [cm-1] omega( 7) = 22.212276 [THz] = 740.921776 [cm-1] omega( 8) = 22.212296 [THz] = 740.922434 [cm-1] omega( 9) = 27.099308 [THz] = 903.935602 [cm-1] omega( 10) = 27.099311 [THz] = 903.935726 [cm-1] omega( 11) = 27.099319 [THz] = 903.935975 [cm-1] omega( 12) = 75.527734 [THz] =2519.334032 [cm-1] omega( 13) = 75.527735 [THz] =2519.334052 [cm-1] omega( 14) = 75.527740 [THz] =2519.334216 [cm-1] omega( 15) = 82.471709 [THz] =2750.960112 [cm-1] ************************************************************************** PHCG : 0.20s CPU 0.24s WALL cg_readin : 0.09s CPU 0.10s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) fft : 0.05s CPU 0.03s WALL ( 232 calls) fft_scatter : 0.02s CPU 0.03s WALL ( 1498 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 : 0.00s 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 : 0.01s CPU 0.02s 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 : 0.00s CPU 0.00s WALL ( 318 calls) cgsolve : 0.08s CPU 0.11s WALL ( 9 calls) h_h : 0.01s CPU 0.02s WALL ( 45 calls) vloc_psi : 0.05s CPU 0.06s WALL ( 186 calls) fftw : 0.06s CPU 0.09s WALL ( 1266 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 132 calls) solve_e : 0.04s CPU 0.04s WALL ( 1 calls) a_h : 0.08s CPU 0.08s WALL ( 87 calls) dgradcorr : 0.00s CPU 0.00s WALL ( 87 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) dvpsi_kb : 0.02s CPU 0.02s WALL ( 54 calls) solve_ph : 0.06s CPU 0.07s WALL ( 1 calls) dynmat_init : 0.00s CPU 0.00s WALL ( 1 calls) rhod2vkb : 0.00s CPU 0.00s WALL ( 1 calls) drhodv : 0.02s CPU 0.02s WALL ( 3 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 1 calls)