
     Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:15:37 

     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

     Found symmetry operation: I + ( -0.5000 -0.5000  0.5000)
     This is a supercell, fractional translations are disabled
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         137     137     45                 1675     1675     343
 


     bravais-lattice index     =            6
     lattice parameter (alat)  =       5.3000  a.u.
     unit-cell volume          =     210.5121 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         6.00
     number of Kohn-Sham states=            7
     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)=   5.300000  celldm(2)=   0.000000  celldm(3)=   1.414000
     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   1.414000 )  

     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  0.707214 )  


     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  )
         2           Al  tau(   2) = (   0.5000000   0.5000000   0.7070000  )

     number of k points=     6  Marzari-Vanderbilt smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.1250000   0.1250000   0.0884017), wk =   0.2500000
        k(    2) = (   0.1250000   0.1250000   0.2652051), wk =   0.2500000
        k(    3) = (   0.1250000   0.3750000   0.0884017), wk =   0.5000000
        k(    4) = (   0.1250000   0.3750000   0.2652051), wk =   0.5000000
        k(    5) = (   0.3750000   0.3750000   0.0884017), wk =   0.2500000
        k(    6) = (   0.3750000   0.3750000   0.2652051), wk =   0.2500000

     Dense  grid:     1675 G-vectors     FFT dimensions: (  15,  15,  20)

     Estimated max dynamical RAM per process >       1.27MB

     Initial potential from superposition of free atoms

     starting charge    5.99589, renormalised to    6.00000
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.0 secs

     per-process dynamical memory:    41.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.5

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

     Davidson diagonalization with overlap
     ethr =  1.97E-04,  avg # of iterations =  1.8

     total cpu time spent up to now is        0.1 secs

     total energy              =      -8.38809574 Ry
     Harris-Foulkes estimate   =      -8.38971330 Ry
     estimated scf accuracy    <       0.01175665 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        0.1 secs

     total energy              =      -8.38808717 Ry
     Harris-Foulkes estimate   =      -8.38814616 Ry
     estimated scf accuracy    <       0.00091239 Ry

     iteration #  3     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =      -8.38809416 Ry
     Harris-Foulkes estimate   =      -8.38809396 Ry
     estimated scf accuracy    <       0.00000069 Ry

     iteration #  4     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-08,  avg # of iterations =  2.3

     total cpu time spent up to now is        0.1 secs

     total energy              =      -8.38809435 Ry
     Harris-Foulkes estimate   =      -8.38809436 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  5     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.82E-10,  avg # of iterations =  1.5

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.0884 (   212 PWs)   bands (ev):

    -2.4411   4.3725   8.9470  10.1958  11.9332  16.5481  17.5959

          k = 0.1250 0.1250 0.2652 (   203 PWs)   bands (ev):

    -1.2629   1.0464  11.2585  12.7731  13.3803  14.4067  14.8822

          k = 0.1250 0.3750 0.0884 (   208 PWs)   bands (ev):

    -0.1040   4.3944   6.5704  10.8409  11.1543  13.3454  15.2691

          k = 0.1250 0.3750 0.2652 (   208 PWs)   bands (ev):

     1.0432   3.2952   5.5205   7.6930  14.2652  16.2585  16.3295

          k = 0.3750 0.3750 0.0884 (   210 PWs)   bands (ev):

     2.1738   5.9962   7.3269   8.7901  11.0636  12.3127  13.2977

          k = 0.3750 0.3750 0.2652 (   206 PWs)   bands (ev):

     3.2925   5.4833   7.0424   8.5964   9.1428  10.6693  12.3630

     the Fermi energy is     7.8183 ev

!    total energy              =      -8.38809435 Ry
     Harris-Foulkes estimate   =      -8.38809435 Ry
     estimated scf accuracy    <          9.4E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       5.87414668 Ry
     hartree contribution      =       0.01968263 Ry
     xc contribution           =      -3.27125548 Ry
     ewald contribution        =     -11.01107640 Ry
     smearing contrib. (-TS)   =       0.00040822 Ry

     convergence has been achieved in   5 iterations

     Writing output data file al.save
 
     init_run     :      0.01s CPU      0.02s WALL (       1 calls)
     electrons    :      0.09s CPU      0.11s 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      :      0.07s CPU      0.08s WALL (       6 calls)
     sum_band     :      0.01s CPU      0.02s WALL (       6 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       6 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       6 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      78 calls)
     cegterg      :      0.07s CPU      0.07s WALL (      36 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.06s CPU      0.06s WALL (     109 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      67 calls)
     cdiaghg      :      0.00s CPU      0.01s WALL (      97 calls)

     Called by h_psi:
     h_psi:pot    :      0.06s CPU      0.06s WALL (     109 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (     109 calls)
     vloc_psi     :      0.06s CPU      0.06s WALL (     109 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     109 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (     109 calls)
     fft          :      0.00s CPU      0.00s WALL (      25 calls)
     fftw         :      0.06s CPU      0.06s WALL (    1536 calls)
     davcio       :      0.00s CPU      0.00s WALL (       6 calls)
 
     Parallel routines
     fft_scatter  :      0.01s CPU      0.01s WALL (    1561 calls)
 
     PWSCF        :     0.13s CPU         0.20s WALL

 
   This run was terminated on:  20:15:37  18Feb2017            

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