Program PWSCF v.5.3.0 (svn rev. 12127) starts on 14Feb2016 at 18:10:39 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 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 806 322 80 48642 12280 1536 Max 808 324 84 48648 12319 1538 Sum 6461 2585 657 389159 98385 12293 Tot 3231 1293 329 Title: TDDFPT Example SiH4 (US PPS) bravais-lattice index = 1 lattice parameter (alat) = 18.0000 a.u. unit-cell volume = 5832.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 18.000000 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Si read from file: ../pseudo/Si.pbe-n-van.UPF MD5 check sum: 8a97496598b7338af554a5de8957bfee Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 2 for H read from file: ../pseudo/H.pbe-van_ak.UPF MD5 check sum: 077eb6d537518a38cb46c6de387227b7 Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 615 points, 1 beta functions with: l(1) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.800 atomic species valence mass pseudopotential Si 4.00 1.00000 Si( 1.00) H 1.00 1.00000 H ( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 H tau( 2) = ( 0.0904952 0.0904952 0.0904952 ) 3 H tau( 3) = ( -0.0904952 -0.0904952 0.0904952 ) 4 H tau( 4) = ( 0.0904952 -0.0904952 -0.0904952 ) 5 H tau( 5) = ( -0.0904952 0.0904952 -0.0904952 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 194580 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 49193 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 769, 4) NL pseudopotentials 0.26 Mb ( 769, 22) Each V/rho on FFT grid 1.69 Mb ( 110592) Each G-vector array 0.19 Mb ( 24324) G-vector shells 0.01 Mb ( 1623) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 769, 16) Each subspace H/S matrix 0.00 Mb ( 8, 8) Each matrix 0.00 Mb ( 22, 4) Arrays for rho mixing 13.50 Mb ( 110592, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.000465 starting charge 7.99929, renormalised to 8.00000 negative rho (up, down): 4.651E-04 0.000E+00 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.5 secs per-process dynamical memory: 26.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 9.679E-04 0.000E+00 total cpu time spent up to now is 0.8 secs total energy = -14.22861668 Ry Harris-Foulkes estimate = -14.35029651 Ry estimated scf accuracy < 0.27403318 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 1.0 negative rho (up, down): 1.375E-03 0.000E+00 total cpu time spent up to now is 1.0 secs total energy = -14.24798155 Ry Harris-Foulkes estimate = -14.25004620 Ry estimated scf accuracy < 0.00604637 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-05, avg # of iterations = 2.0 negative rho (up, down): 1.370E-03 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -14.24956736 Ry Harris-Foulkes estimate = -14.24966512 Ry estimated scf accuracy < 0.00027235 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-06, avg # of iterations = 3.0 negative rho (up, down): 1.399E-03 0.000E+00 total cpu time spent up to now is 1.6 secs total energy = -14.24965847 Ry Harris-Foulkes estimate = -14.24965601 Ry estimated scf accuracy < 0.00000968 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 2.0 negative rho (up, down): 1.404E-03 0.000E+00 total cpu time spent up to now is 1.8 secs total energy = -14.24965991 Ry Harris-Foulkes estimate = -14.24965996 Ry estimated scf accuracy < 0.00000032 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 3.0 negative rho (up, down): 1.405E-03 0.000E+00 total cpu time spent up to now is 2.1 secs total energy = -14.24966004 Ry Harris-Foulkes estimate = -14.24966006 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 2.0 negative rho (up, down): 1.405E-03 0.000E+00 total cpu time spent up to now is 2.4 secs total energy = -14.24966004 Ry Harris-Foulkes estimate = -14.24966004 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 8 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 2.0 negative rho (up, down): 1.405E-03 0.000E+00 total cpu time spent up to now is 2.6 secs total energy = -14.24966004 Ry Harris-Foulkes estimate = -14.24966004 Ry estimated scf accuracy < 6.0E-10 Ry iteration # 9 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-12, avg # of iterations = 2.0 negative rho (up, down): 1.405E-03 0.000E+00 total cpu time spent up to now is 2.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6147 PWs) bands (ev): -13.1028 -8.1503 -8.1503 -8.1503 highest occupied level (ev): -8.1503 ! total energy = -14.24966004 Ry Harris-Foulkes estimate = -14.24966004 Ry estimated scf accuracy < 2.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -23.80986657 Ry hartree contribution = 12.55730466 Ry xc contribution = -7.03393531 Ry ewald contribution = 4.03683718 Ry convergence has been achieved in 9 iterations Writing output data file SiH4.save init_run : 0.41s CPU 0.45s WALL ( 1 calls) electrons : 2.15s CPU 2.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 0.08s CPU 0.08s WALL ( 9 calls) sum_band : 0.85s CPU 0.98s WALL ( 9 calls) v_of_rho : 0.63s CPU 0.65s WALL ( 10 calls) newd : 0.55s CPU 0.63s WALL ( 10 calls) mix_rho : 0.08s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 19 calls) regterg : 0.07s CPU 0.07s WALL ( 9 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 9 calls) addusdens : 0.71s CPU 0.85s WALL ( 9 calls) Called by *egterg: h_psi : 0.06s CPU 0.06s WALL ( 29 calls) s_psi : 0.00s CPU 0.00s WALL ( 29 calls) g_psi : 0.00s CPU 0.00s WALL ( 19 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 28 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 29 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 38 calls) fft : 0.51s CPU 0.52s WALL ( 156 calls) ffts : 0.01s CPU 0.01s WALL ( 19 calls) fftw : 0.05s CPU 0.05s WALL ( 128 calls) interpolate : 0.09s CPU 0.09s WALL ( 19 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.24s CPU 0.25s WALL ( 303 calls) PWSCF : 2.66s CPU 2.96s WALL This run was terminated on: 18:10:42 14Feb2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=