
     Program PWSCF v.6.0 (svn rev. 13286) starts on  7Feb2017 at 14:59:57 

     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     2 processors
     R & G space division:  proc/nbgrp/npool/nimage =       2
     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          60      60     27                  434      434     114
     Max          61      61     28                  435      435     115
     Sum         121     121     55                  869      869     229



     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-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)=   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/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    26.98000     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=   145  Marzari-Vanderbilt smearing, width (Ry)=  0.0500

     Number of k-points >= 100: set verbosity='high' to print them.

     Dense  grid:      869 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       1.02MB

     Estimated total allocated dynamical RAM >       2.04MB

     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:     4.6 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 =  1.96E-04,  avg # of iterations =  1.3

     total cpu time spent up to now is        0.3 secs

     total energy              =      -4.18735482 Ry
     Harris-Foulkes estimate   =      -4.18815936 Ry
     estimated scf accuracy    <       0.00586753 Ry

     iteration #  2     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.96E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =      -4.18735042 Ry
     Harris-Foulkes estimate   =      -4.18737959 Ry
     estimated scf accuracy    <       0.00045530 Ry

     iteration #  3     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-05,  avg # of iterations =  1.3

     total cpu time spent up to now is        0.5 secs

     total energy              =      -4.18735330 Ry
     Harris-Foulkes estimate   =      -4.18735322 Ry
     estimated scf accuracy    <       0.00000031 Ry

     iteration #  4     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-08,  avg # of iterations =  1.6

     total cpu time spent up to now is        0.6 secs

     End of self-consistent calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is     8.2869 ev

!    total energy              =      -4.18735332 Ry
     Harris-Foulkes estimate   =      -4.18735332 Ry
     estimated scf accuracy    <          3.7E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       2.93896697 Ry
     hartree contribution      =       0.00984887 Ry
     xc contribution           =      -1.63465161 Ry
     ewald contribution        =      -5.50183453 Ry
     smearing contrib. (-TS)   =       0.00031698 Ry

     convergence has been achieved in   4 iterations

     Writing output data file aluminum.save

     init_run     :      0.04s CPU      0.05s WALL (       1 calls)
     electrons    :      0.52s CPU      0.55s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.04s CPU      0.04s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.46s CPU      0.49s WALL (       5 calls)
     sum_band     :      0.06s CPU      0.07s WALL (       5 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       5 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       5 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (    1595 calls)
     cegterg      :      0.44s CPU      0.47s WALL (     725 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.32s CPU      0.32s WALL (    2247 calls)
     g_psi        :      0.00s CPU      0.00s WALL (    1377 calls)
     cdiaghg      :      0.08s CPU      0.12s WALL (    1957 calls)

     Called by h_psi:
     h_psi:pot    :      0.31s CPU      0.31s WALL (    2247 calls)
     h_psi:calbec :      0.00s CPU      0.01s WALL (    2247 calls)
     vloc_psi     :      0.30s CPU      0.29s WALL (    2247 calls)
     add_vuspsi   :      0.00s CPU      0.01s WALL (    2247 calls)

     General routines
     calbec       :      0.00s CPU      0.01s WALL (    2247 calls)
     fft          :      0.00s CPU      0.00s WALL (      21 calls)
     fftw         :      0.30s CPU      0.29s WALL (   27448 calls)
     davcio       :      0.00s CPU      0.00s WALL (     145 calls)

     Parallel routines
     fft_scatter  :      0.08s CPU      0.08s WALL (   27469 calls)

     PWSCF        :     0.74s CPU         0.78s WALL


   This run was terminated on:  14:59:57   7Feb2017            

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