
     Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:15:42 

     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         681     681    241                 5115     5115    1031
 


     bravais-lattice index     =            6
     lattice parameter (alat)  =      12.0000  a.u.
     unit-cell volume          =     648.0000 (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               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     celldm(1)=  12.000000  celldm(2)=   0.000000  celldm(3)=   0.375000
     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   0.375000 )  

     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  2.666667 )  


     PseudoPot. # 1 for Al read from file:
     /scratch/scitas/nvarini/espresso_trunk_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)

     16 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=     8  Marzari-Vanderbilt smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.1333333
        k(    2) = (   0.0000000   0.0000000   0.1777778), wk =   0.2666667
        k(    3) = (   0.0000000   0.0000000   0.3555556), wk =   0.2666667
        k(    4) = (   0.0000000   0.0000000   0.5333333), wk =   0.2666667
        k(    5) = (   0.0000000   0.0000000   0.7111111), wk =   0.2666667
        k(    6) = (   0.0000000   0.0000000   0.8888889), wk =   0.2666667
        k(    7) = (   0.0000000   0.0000000   1.0666667), wk =   0.2666667
        k(    8) = (   0.0000000   0.0000000   1.2444444), wk =   0.2666667

     Dense  grid:     5115 G-vectors     FFT dimensions: (  30,  30,  12)

     Estimated max dynamical RAM per process >       3.60MB

     Initial potential from superposition of free atoms

     starting charge    2.99794, renormalised to    3.00000

     negative rho (up, down):  1.030E-06 0.000E+00
     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:    39.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.6

     total cpu time spent up to now is        0.1 secs

     total energy              =      -4.01096411 Ry
     Harris-Foulkes estimate   =      -4.03007620 Ry
     estimated scf accuracy    <       0.04295194 Ry

     iteration #  2     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-03,  avg # of iterations =  1.1

     total cpu time spent up to now is        0.1 secs

     total energy              =      -4.01643591 Ry
     Harris-Foulkes estimate   =      -4.01653617 Ry
     estimated scf accuracy    <       0.00072613 Ry

     iteration #  3     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.42E-05,  avg # of iterations =  5.4

     total cpu time spent up to now is        0.2 secs

     total energy              =      -4.01653215 Ry
     Harris-Foulkes estimate   =      -4.01652837 Ry
     estimated scf accuracy    <       0.00004805 Ry

     iteration #  4     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.60E-06,  avg # of iterations =  2.1

     total cpu time spent up to now is        0.2 secs

     total energy              =      -4.01653374 Ry
     Harris-Foulkes estimate   =      -4.01653372 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  5     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.83E-09,  avg # of iterations =  2.6

     total cpu time spent up to now is        0.2 secs

     total energy              =      -4.01653385 Ry
     Harris-Foulkes estimate   =      -4.01653384 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  6     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.05E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   645 PWs)   bands (ev):

    -8.4054  -2.2030  -2.2030   0.6408   1.9871   3.8233

          k = 0.0000 0.0000 0.1778 (   625 PWs)   bands (ev):

    -8.2879  -2.0946  -2.0946   0.7532   2.1046   3.9400

          k = 0.0000 0.0000 0.3556 (   637 PWs)   bands (ev):

    -7.9429  -1.7716  -1.7716   1.0846   2.4567   4.2898

          k = 0.0000 0.0000 0.5333 (   641 PWs)   bands (ev):

    -7.3732  -1.2327  -1.2327   1.6151   3.0433   4.8720

          k = 0.0000 0.0000 0.7111 (   642 PWs)   bands (ev):

    -6.5891  -0.4777  -0.4777   2.2341   3.8638   4.7596

          k = 0.0000 0.0000 0.8889 (   642 PWs)   bands (ev):

    -5.6086   0.4925   0.4925   2.0531   4.1715   4.9168

          k = 0.0000 0.0000 1.0667 (   654 PWs)   bands (ev):

    -4.4797   0.6140   1.6756   1.6756   5.1117   6.1979

          k = 0.0000 0.0000 1.2444 (   654 PWs)   bands (ev):

    -3.3883  -0.7380   3.0462   3.0462   4.7967   4.7967

     the Fermi energy is    -1.7808 ev

!    total energy              =      -4.01653385 Ry
     Harris-Foulkes estimate   =      -4.01653385 Ry
     estimated scf accuracy    <          3.7E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -2.40752097 Ry
     hartree contribution      =       1.56343649 Ry
     xc contribution           =      -1.38927660 Ry
     ewald contribution        =      -1.78254032 Ry
     smearing contrib. (-TS)   =      -0.00063245 Ry

     convergence has been achieved in   6 iterations

     Writing output data file alw.save
 
     init_run     :      0.02s CPU      0.03s WALL (       1 calls)
     electrons    :      0.24s CPU      0.25s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.19s CPU      0.20s WALL (       6 calls)
     sum_band     :      0.04s CPU      0.04s WALL (       6 calls)
     v_of_rho     :      0.01s CPU      0.01s WALL (       7 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       6 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (     104 calls)
     cegterg      :      0.18s CPU      0.19s WALL (      48 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.15s CPU      0.16s WALL (     199 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     143 calls)
     cdiaghg      :      0.02s CPU      0.02s WALL (     191 calls)

     Called by h_psi:
     h_psi:pot    :      0.15s CPU      0.15s WALL (     199 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (     199 calls)
     vloc_psi     :      0.15s CPU      0.15s WALL (     199 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     199 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (     199 calls)
     fft          :      0.00s CPU      0.00s WALL (      27 calls)
     fftw         :      0.15s CPU      0.15s WALL (    1926 calls)
     davcio       :      0.00s CPU      0.00s WALL (       8 calls)
 
     Parallel routines
     fft_scatter  :      0.02s CPU      0.02s WALL (    1953 calls)
 
     PWSCF        :     0.29s CPU         0.32s WALL

 
   This run was terminated on:  20:15:43  18Feb2017            

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