 Calling PW library interface with these flags:
 Reserved CPU rank:           4  of           7
 Reserved CPU rank:           7  of           7
 Reserved CPU rank:           6  of           7
 Reserved CPU rank:           5  of           7
 communicator index:            3
 communicator size:             4
 nimage:            1
 npot:              1
 npool:             2
 ntaskg:            1
 nband:             1
 ndiag:             4
 input:  "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/metal.pw.in"

     Program PWSCF v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:51:46 

     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
     K-points division:     npool     =       2
     R & G space division:  proc/nbgrp/npool/nimage =       2
     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:
     a serial algorithm will be used


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          60      60     18                  434      434      83
     Max          61      61     19                  435      435      86
     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         0.01 Mb     (      55,    6)
        NL pseudopotentials             0.00 Mb     (      55,    4)
        Each V/rho on FFT grid          0.03 Mb     (    1800)
        Each G-vector array             0.00 Mb     (     435)
        G-vector shells                 0.00 Mb     (      31)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.02 Mb     (      55,   24)
        Each subspace H/S matrix        0.01 Mb     (      24,   24)
        Each <psi_i|beta_j> matrix      0.00 Mb     (       4,    6)
        Arrays for rho mixing           0.22 Mb     (    1800,    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        0.0 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 =  4.3

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.98E-04,  avg # of iterations =  1.3

     total cpu time spent up to now is        0.1 secs

     total energy              =      -4.18547345 Ry
     Harris-Foulkes estimate   =      -4.18624125 Ry
     estimated scf accuracy    <       0.00592529 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        0.1 secs

     total energy              =      -4.18546702 Ry
     Harris-Foulkes estimate   =      -4.18549536 Ry
     estimated scf accuracy    <       0.00046564 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        0.1 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  23.2682  24.1724

          k = 0.1250 0.1250 0.3750 (   105 PWs)   bands (ev):

    -1.5642  13.6751  17.3099  18.8471  20.1256  22.7030

          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  22.3024

          k = 0.1250 0.3750 0.6250 (   103 PWs)   bands (ev):

     1.8826   8.4273  12.9757  15.1047  21.3122  23.4591

          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  26.3756

          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  23.3130

     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      =       0.01022697 Ry
     xc contribution           =      -1.63496648 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
  -0.00009889   0.00000000  -0.00000000        -14.55      0.00     -0.00
   0.00000000  -0.00009889   0.00000000          0.00    -14.55      0.00
  -0.00000000   0.00000000  -0.00009889         -0.00      0.00    -14.55


     Writing output data file pwscf.save

     init_run     :      0.01s CPU      0.02s WALL (       1 calls)
     electrons    :      0.04s CPU      0.05s WALL (       1 calls)
     stress       :      0.00s CPU      0.00s 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      :      0.04s CPU      0.04s 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 (      50 calls)
     cegterg      :      0.04s CPU      0.03s WALL (      20 calls)

     Called by *egterg:
     h_psi        :      0.02s CPU      0.02s WALL (      65 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      40 calls)
     cdiaghg      :      0.01s CPU      0.01s WALL (      55 calls)

     Called by h_psi:
     add_vuspsi   :      0.00s CPU      0.00s WALL (      65 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      70 calls)
     fft          :      0.00s CPU      0.00s WALL (      20 calls)
     fftw         :      0.02s CPU      0.02s WALL (     796 calls)
     davcio       :      0.00s CPU      0.00s WALL (       5 calls)

     Parallel routines
     fft_scatter  :      0.01s CPU      0.01s WALL (     816 calls)

     PWSCF        :     0.14s CPU         0.17s WALL


   This run was terminated on:  11:51:46  27Sep2013            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
 Call to libpwscf finished with exit status           0
