Program PWSCF 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 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 file H.pz-vbc.UPF: wavefunction(s) 1S renormalized gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used 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 Title: Test Silane SiH4 gamma only bravais-lattice index = 2 lattice parameter (alat) = 12.0000 a.u. unit-cell volume = 432.0000 (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 = 16.0000 Ry charge density cutoff = 64.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 12.000000 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) = ( -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 Si read from file: /home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for H read from file: /home/pietro/espresso-svn/pseudo/H.pz-vbc.UPF MD5 check sum: 90becb985b714f09656c73597998d266 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) H 1.00 1.00800 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) = ( 0.1285307 0.1285307 0.1285307 ) 3 H tau( 3) = ( -0.1285307 -0.1285307 0.1285307 ) 4 H tau( 4) = ( -0.1285307 0.1285307 -0.1285307 ) 5 H tau( 5) = ( 0.1285307 -0.1285307 -0.1285307 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 1860 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 0.46Mb Estimated total allocated dynamical RAM > 1.83Mb Initial potential from superposition of free atoms starting charge 7.99940, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -11.96379968 Ry Harris-Foulkes estimate = -12.15353728 Ry estimated scf accuracy < 0.40442976 Ry iteration # 2 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -11.99834952 Ry Harris-Foulkes estimate = -12.00442920 Ry estimated scf accuracy < 0.01521937 Ry iteration # 3 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -11.99931368 Ry Harris-Foulkes estimate = -11.99941504 Ry estimated scf accuracy < 0.00051514 Ry iteration # 4 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -11.99941150 Ry Harris-Foulkes estimate = -11.99943737 Ry estimated scf accuracy < 0.00006410 Ry iteration # 5 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -11.99940294 Ry Harris-Foulkes estimate = -11.99945987 Ry estimated scf accuracy < 0.00010873 Ry iteration # 6 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -11.99942060 Ry Harris-Foulkes estimate = -11.99942068 Ry estimated scf accuracy < 0.00000020 Ry iteration # 7 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 3.0 total cpu time spent up to now is 0.1 secs total energy = -11.99942080 Ry Harris-Foulkes estimate = -11.99942083 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -11.99942079 Ry Harris-Foulkes estimate = -11.99942080 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 230 PWs) bands (ev): -9.6574 -2.6322 -2.6322 -2.6322 highest occupied level (ev): -2.6322 ! total energy = -11.99942079 Ry Harris-Foulkes estimate = -11.99942079 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -3.08027992 Ry hartree contribution = 3.68110754 Ry xc contribution = -5.25812243 Ry ewald contribution = -7.34212599 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00001386 0.00001386 0.00001386 atom 3 type 2 force = -0.00001386 -0.00001386 0.00001386 atom 4 type 2 force = -0.00001386 0.00001386 -0.00001386 atom 5 type 2 force = 0.00001386 -0.00001386 -0.00001386 Total force = 0.000048 Total SCF correction = 0.000001 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 149.07 0.00101339 -0.00000000 0.00000000 149.07 -0.00 0.00 -0.00000000 0.00101339 -0.00000000 -0.00 149.07 -0.00 0.00000000 -0.00000000 0.00101339 0.00 -0.00 149.07 Writing output data file sih4.save init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 0.02s CPU 0.03s WALL ( 1 calls) forces : 0.00s CPU 0.00s WALL ( 1 calls) stress : 0.00s CPU 0.01s 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 : 0.01s CPU 0.01s WALL ( 9 calls) sum_band : 0.00s CPU 0.00s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 10 calls) mix_rho : 0.00s CPU 0.00s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 19 calls) regterg : 0.01s CPU 0.01s WALL ( 9 calls) Called by sum_band: Called by *egterg: h_psi : 0.01s CPU 0.01s WALL ( 28 calls) g_psi : 0.00s CPU 0.00s WALL ( 18 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 27 calls) Called by h_psi: h_psi:pot : 0.01s CPU 0.01s WALL ( 28 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 28 calls) vloc_psi : 0.01s CPU 0.01s WALL ( 28 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 28 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 33 calls) fft : 0.02s CPU 0.01s WALL ( 44 calls) fftw : 0.00s CPU 0.01s WALL ( 130 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.00s CPU 0.00s WALL ( 174 calls) PWSCF : 0.14s CPU 0.16s WALL This run was terminated on: 16:43:28 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=