Calling PW library interface with these flags: communicator index: 3 communicator size: 8 nimage: 1 npot: 1 npool: 2 ntaskg: 1 nband: 1 ndiag: 4 input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/scf.pw.in" Program PWSCF v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:51:51 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 K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 4 Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/scf.pw.in 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 Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 40 13 362 362 70 Max 41 41 14 366 366 71 Sum 163 163 55 1459 1459 283 bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 12.0000 Ry charge density cutoff = 48.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.200000 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/akohlmey/compile/espresso-qmmm/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 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 24 Sym. Ops. (no inversion) found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 2 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 51, 4) NL pseudopotentials 0.01 Mb ( 51, 8) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 366) G-vector shells 0.00 Mb ( 42) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.01 Mb ( 51, 16) Each subspace H/S matrix 0.00 Mb ( 8, 8) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.11 Mb ( 900, 8) Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 3.0 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -15.79105082 Ry Harris-Foulkes estimate = -15.81238967 Ry estimated scf accuracy < 0.06371129 Ry iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -15.79409721 Ry Harris-Foulkes estimate = -15.79442497 Ry estimated scf accuracy < 0.00230625 Ry iteration # 3 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs total energy = -15.79447820 Ry Harris-Foulkes estimate = -15.79450082 Ry estimated scf accuracy < 0.00006319 Ry iteration # 4 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs total energy = -15.79449508 Ry Harris-Foulkes estimate = -15.79449680 Ry estimated scf accuracy < 0.00000454 Ry iteration # 5 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-08, avg # of iterations = 2.5 total cpu time spent up to now is 0.2 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev): -4.8701 2.3792 5.5371 5.5371 k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev): -2.9164 -0.0653 2.6795 4.0355 highest occupied level (ev): 5.5371 ! total energy = -15.79449593 Ry Harris-Foulkes estimate = -15.79449595 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = 4.83378896 Ry hartree contribution = 1.08428684 Ry xc contribution = -4.81281315 Ry ewald contribution = -16.89975858 Ry convergence has been achieved in 5 iterations entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -30.30 -0.00020599 0.00000000 0.00000000 -30.30 0.00 0.00 0.00000000 -0.00020599 -0.00000000 0.00 -30.30 -0.00 0.00000000 -0.00000000 -0.00020599 0.00 -0.00 -30.30 Writing output data file pwscf.save init_run : 0.02s CPU 0.05s WALL ( 1 calls) electrons : 0.02s CPU 0.05s WALL ( 1 calls) stress : 0.01s CPU 0.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.01s CPU 0.04s WALL ( 6 calls) sum_band : 0.00s CPU 0.00s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 13 calls) cegterg : 0.01s CPU 0.04s WALL ( 6 calls) Called by *egterg: h_psi : 0.00s CPU 0.01s WALL ( 18 calls) g_psi : 0.00s CPU 0.00s WALL ( 11 calls) cdiaghg : 0.01s CPU 0.03s WALL ( 16 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 18 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 19 calls) fft : 0.00s CPU 0.00s WALL ( 28 calls) fftw : 0.00s CPU 0.01s WALL ( 168 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.00s CPU 0.01s WALL ( 196 calls) PWSCF : 0.12s CPU 0.29s WALL This run was terminated on: 11:51:51 27Sep2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Call to libpwscf finished with exit status 0