
     Program PWSCF v.6.1 (svn rev. 13615) starts on 25Jul2017 at 10:50:15 

     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     1 processors
     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


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     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:
     ../../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 >       2.14 MB

     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:     4.9 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        0.6 secs

     total energy              =      -4.18735482 Ry
     Harris-Foulkes estimate   =      -4.18815934 Ry
     estimated scf accuracy    <       0.00586740 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        0.8 secs

     total energy              =      -4.18735042 Ry
     Harris-Foulkes estimate   =      -4.18737959 Ry
     estimated scf accuracy    <       0.00045532 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        0.9 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 =  1.7

     total cpu time spent up to now is        1.1 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 =       2.93896698 Ry
     hartree contribution      =       0.00984888 Ry
     xc contribution           =      -1.63465163 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     :      0.16s CPU      0.08s WALL (       1 calls)
     electrons    :      1.97s CPU      1.01s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.14s CPU      0.07s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.68s CPU      0.87s WALL (       5 calls)
     sum_band     :      0.29s CPU      0.15s 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    :      0.04s CPU      0.03s WALL (    1595 calls)
     cegterg      :      1.64s CPU      0.84s WALL (     725 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      1.49s CPU      0.74s WALL (    2259 calls)
     g_psi        :      0.01s CPU      0.01s WALL (    1389 calls)
     cdiaghg      :      0.22s CPU      0.11s WALL (    1969 calls)

     Called by h_psi:
     h_psi:pot    :      1.47s CPU      0.74s WALL (    2259 calls)
     h_psi:calbec :      0.01s CPU      0.01s WALL (    2259 calls)
     vloc_psi     :      1.45s CPU      0.72s WALL (    2259 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (    2259 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (    2259 calls)
     fft          :      0.00s CPU      0.00s WALL (      21 calls)
     fftw         :      1.51s CPU      0.77s WALL (   27470 calls)

     Parallel routines
     fft_scatter  :      0.13s CPU      0.06s WALL (   27491 calls)

     PWSCF        :     2.34s CPU         1.20s WALL


   This run was terminated on:  10:50:16  25Jul2017            

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