rank 6 of 7 is reserved Calling PW library interface with these flags: communicator index: 3 communicator size: 6 nimage: 1 npot: 1 npool: 1 ntaskg: 1 nband: 1 ndiag: 4 input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/metal.pw.in" rank 7 of 7 is reserved Program PWSCF v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:51:44 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 6 processors R & G space division: proc/nbgrp/npool/nimage = 6 Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/metal.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 20 20 6 144 144 27 Max 21 21 7 146 146 30 Sum 121 121 37 869 869 169 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 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)= 7.500000 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 Al read from file: /home/akohlmey/compile/espresso-qmmm/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 17, 6) NL pseudopotentials 0.00 Mb ( 17, 4) Each V/rho on FFT grid 0.01 Mb ( 675) Each G-vector array 0.00 Mb ( 146) G-vector shells 0.00 Mb ( 29) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.01 Mb ( 17, 24) Each subspace H/S matrix 0.00 Mb ( 12, 12) Each matrix 0.00 Mb ( 4, 6) Arrays for rho mixing 0.08 Mb ( 675, 8) Initial potential from superposition of free atoms starting charge 2.99794, renormalised to 3.00000 Starting wfc are 4 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 0.1 secs per-process dynamical memory: 3.0 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 1.2 total cpu time spent up to now is 0.2 secs total energy = -4.18547340 Ry Harris-Foulkes estimate = -4.18624124 Ry estimated scf accuracy < 0.00592530 Ry iteration # 2 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.3 secs total energy = -4.18546703 Ry Harris-Foulkes estimate = -4.18549535 Ry estimated scf accuracy < 0.00046562 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 1.2 total cpu time spent up to now is 0.3 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev): -2.7428 16.7431 20.1796 20.1796 23.2697 24.1724 k = 0.1250 0.1250 0.3750 ( 105 PWs) bands (ev): -1.5642 13.6751 17.3099 18.8471 20.1257 22.7028 k = 0.1250 0.1250 0.6250 ( 102 PWs) bands (ev): 0.7488 11.5557 13.9822 15.3803 16.8437 20.9947 k = 0.1250 0.1250 0.8750 ( 104 PWs) bands (ev): 4.0828 8.6646 10.5472 14.4194 15.7420 20.0604 k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev): -0.4004 10.5636 15.0575 20.2794 22.2921 22.3025 k = 0.1250 0.3750 0.6250 ( 103 PWs) bands (ev): 1.8826 8.4273 12.9757 15.1047 21.3122 23.4590 k = 0.1250 0.3750 0.8750 ( 104 PWs) bands (ev): 5.1681 7.3418 9.7864 12.0728 20.3592 24.5664 k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev): 4.1109 6.2842 10.9033 16.3672 18.2373 26.3752 k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev): 0.7475 7.4153 19.3070 19.3070 21.3017 21.3022 k = 0.3750 0.3750 0.6250 ( 103 PWs) bands (ev): 3.0033 5.2361 16.0323 17.3399 19.1721 23.3128 the Fermi energy is 8.3513 ev ! total energy = -4.18546970 Ry Harris-Foulkes estimate = -4.18546962 Ry estimated scf accuracy < 0.00000026 Ry The total energy is the sum of the following terms: one-electron contribution = 2.94161252 Ry hartree contribution = 0.01022703 Ry xc contribution = -1.63496655 Ry ewald contribution = -5.50183453 Ry smearing contrib. (-TS) = -0.00050817 Ry convergence has been achieved in 3 iterations entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -14.55 -0.00009888 0.00000000 -0.00000000 -14.55 0.00 -0.00 0.00000000 -0.00009888 0.00000000 0.00 -14.55 0.00 0.00000000 0.00000000 -0.00009888 0.00 0.00 -14.55 Writing output data file pwscf.save init_run : 0.01s CPU 0.03s WALL ( 1 calls) electrons : 0.13s CPU 0.25s WALL ( 1 calls) stress : 0.00s CPU 0.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.02s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.12s CPU 0.23s WALL ( 4 calls) sum_band : 0.01s CPU 0.01s WALL ( 4 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls) mix_rho : 0.00s CPU 0.00s WALL ( 4 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 100 calls) cegterg : 0.12s CPU 0.23s WALL ( 40 calls) Called by *egterg: h_psi : 0.03s CPU 0.06s WALL ( 128 calls) g_psi : 0.00s CPU 0.00s WALL ( 78 calls) cdiaghg : 0.08s CPU 0.14s WALL ( 108 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 128 calls) General routines calbec : 0.00s CPU 0.01s WALL ( 138 calls) fft : 0.00s CPU 0.00s WALL ( 20 calls) fftw : 0.03s CPU 0.06s WALL ( 1580 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.02s CPU 0.05s WALL ( 1600 calls) PWSCF : 0.23s CPU 0.40s WALL This run was terminated on: 11:51:45 27Sep2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= rank 0 return value is: 0 rank 3 return value is: 0 rank 4 return value is: 0 rank 5 return value is: 0 rank 2 return value is: 0 rank 1 return value is: 0