
     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 15: 2:22 

     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
     Message from routine read_cards :
     DEPRECATED: no units specified in ATOMIC_POSITIONS card
     Message from routine read_cards :
     ATOMIC_POSITIONS: units set to alat

     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         474     474    120                15666    15666    1952
     Max         476     476    121                15668    15668    1953
     Sum        1901    1901    481                62669    62669    7809



     bravais-lattice index     =            1
     lattice parameter (alat)  =      20.0000  a.u.
     unit-cell volume          =    8000.0000 (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-08
     mixing beta               =       0.3500
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     celldm(1)=  20.000000  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 Al read from file:
     /home/pietro/espresso-svn/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    26.98154     Al( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:    62669 G-vectors     FFT dimensions: (  50,  50,  50)

     Occupations read from input 

        2.0000   0.3333   0.3333   0.3333   0.0000   0.0000

     Estimated max dynamical RAM per process >       9.54Mb

     Estimated total allocated dynamical RAM >      38.17Mb

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.005717

     starting charge    2.99794, renormalised to    3.00000

     negative rho (up, down):  5.721E-03 0.000E+00
     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:     9.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    15.00 Ry     beta=0.35
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  7.0

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

     Davidson diagonalization with overlap
     ethr =  2.33E-07,  avg # of iterations = 11.0

     negative rho (up, down):  2.909E-03 0.000E+00

     total cpu time spent up to now is        0.3 secs

     total energy              =      -3.87516236 Ry
     Harris-Foulkes estimate   =      -3.87508899 Ry
     estimated scf accuracy    <       0.00000728 Ry

     iteration #  2     ecut=    15.00 Ry     beta=0.35
     Davidson diagonalization with overlap
     ethr =  2.43E-07,  avg # of iterations =  3.0

     negative rho (up, down):  3.284E-05 0.000E+00

     total cpu time spent up to now is        0.4 secs

     total energy              =      -3.87524740 Ry
     Harris-Foulkes estimate   =      -3.87516257 Ry
     estimated scf accuracy    <       0.00000286 Ry

     iteration #  3     ecut=    15.00 Ry     beta=0.35
     Davidson diagonalization with overlap
     ethr =  9.54E-08,  avg # of iterations =  5.0

     negative rho (up, down):  9.165E-06 0.000E+00

     total cpu time spent up to now is        0.4 secs

     total energy              =      -3.87524880 Ry
     Harris-Foulkes estimate   =      -3.87524796 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    15.00 Ry     beta=0.35
     Davidson diagonalization with overlap
     ethr =  1.74E-09,  avg # of iterations =  3.0

     negative rho (up, down):  1.331E-08 0.000E+00

     total cpu time spent up to now is        0.5 secs

     total energy              =      -3.87524911 Ry
     Harris-Foulkes estimate   =      -3.87524883 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  5     ecut=    15.00 Ry     beta=0.35
     Davidson diagonalization with overlap
     ethr =  6.28E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  7809 PWs)   bands (ev):

    -7.5788  -2.5531  -2.5531  -2.5531  -0.4278   0.7011

     highest occupied, lowest unoccupied level (ev):    -2.5531   -0.4278

!    total energy              =      -3.87524912 Ry
     Harris-Foulkes estimate   =      -3.87524911 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -3.07453889 Ry
     hartree contribution      =       1.65114339 Ry
     xc contribution           =      -1.17506967 Ry
     ewald contribution        =      -1.27678394 Ry

     convergence has been achieved in   5 iterations

     Writing output data file pwscf.save

     init_run     :      0.06s CPU      0.07s WALL (       1 calls)
     electrons    :      0.40s CPU      0.47s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
     potinit      :      0.02s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.28s CPU      0.33s WALL (       6 calls)
     sum_band     :      0.04s CPU      0.06s WALL (       6 calls)
     v_of_rho     :      0.03s CPU      0.04s WALL (       6 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (       6 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.01s WALL (      13 calls)
     cegterg      :      0.28s CPU      0.33s WALL (       6 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.22s CPU      0.25s WALL (      38 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      31 calls)
     cdiaghg      :      0.01s CPU      0.01s WALL (      36 calls)

     Called by h_psi:
     h_psi:pot    :      0.22s CPU      0.25s WALL (      38 calls)
     h_psi:calbec :      0.01s CPU      0.00s WALL (      38 calls)
     vloc_psi     :      0.21s CPU      0.24s WALL (      38 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      38 calls)

     General routines
     calbec       :      0.01s CPU      0.00s WALL (      38 calls)
     fft          :      0.03s CPU      0.04s WALL (      25 calls)
     fftw         :      0.22s CPU      0.26s WALL (     322 calls)
     davcio       :      0.00s CPU      0.00s WALL (       1 calls)

     Parallel routines
     fft_scatter  :      0.04s CPU      0.07s WALL (     347 calls)

     PWSCF        :     0.50s CPU         0.59s WALL


   This run was terminated on:  15: 2:23   6Dec2016            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
