
     Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:16: 2 

     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
               file H.pz-vbc.UPF: wavefunction(s)  1S renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

     Message from routine setup:
     no reason to have ecutrho>4*ecutwfc
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        1725    1137    305               100451    54695    7637
 


     bravais-lattice index     =            6
     lattice parameter (alat)  =      12.0000  a.u.
     unit-cell volume          =    3240.0000 (a.u.)^3
     number of atoms/cell      =            6
     number of atomic types    =            2
     number of electrons       =        16.00
     number of Kohn-Sham states=           12
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     150.0000  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)=   1.875000
     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   1.875000 )  

     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  0.533333 )  


     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

     PseudoPot. # 2 for H  read from file:
     /scratch/scitas/nvarini/espresso_trunk_svn/pseudo/H.pz-vbc.UPF
     MD5 check sum: 90becb985b714f09656c73597998d266
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  131 points,  0 beta functions with: 

     atomic species   valence    mass     pseudopotential
        Al             3.00    26.98000     Al( 1.00)
        H              1.00     1.00000     H ( 1.00)

      4 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Al  tau(   2) = (   0.0000000   0.0000000   0.3750000  )
         3           Al  tau(   3) = (  -0.0277987   0.0000000   0.7553751  )
         4           H   tau(   4) = (   0.1926901   0.0000000   0.9375000  )
         5           Al  tau(   5) = (  -0.0277987   0.0000000   1.1196248  )
         6           Al  tau(   6) = (   0.0000000   0.0000000   1.5000000  )

     number of k points=     1  Marzari-Vanderbilt smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.2500000   0.2500000   0.1333333), wk =   2.0000000

     Dense  grid:   100451 G-vectors     FFT dimensions: (  48,  48,  90)

     Smooth grid:    54695 G-vectors     FFT dimensions: (  40,  40,  72)

     Estimated max dynamical RAM per process >      64.08MB

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.005986

     starting charge   15.98969, renormalised to   16.00000

     negative rho (up, down):  5.990E-03 0.000E+00
     Starting wfc are   21 randomized atomic wfcs

     total cpu time spent up to now is        0.2 secs

     per-process dynamical memory:    90.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  1.545E-04 0.000E+00

     total cpu time spent up to now is        0.4 secs

     total energy              =     -21.20290965 Ry
     Harris-Foulkes estimate   =     -21.39413616 Ry
     estimated scf accuracy    <       0.35297177 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-03,  avg # of iterations =  3.0

     negative rho (up, down):  4.166E-07 0.000E+00

     total cpu time spent up to now is        0.6 secs

     total energy              =     -21.04717747 Ry
     Harris-Foulkes estimate   =     -21.50646410 Ry
     estimated scf accuracy    <       1.40753631 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -21.24374694 Ry
     Harris-Foulkes estimate   =     -21.37707281 Ry
     estimated scf accuracy    <       0.60328613 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -21.30276847 Ry
     Harris-Foulkes estimate   =     -21.30778562 Ry
     estimated scf accuracy    <       0.02150193 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -21.30600775 Ry
     Harris-Foulkes estimate   =     -21.30634730 Ry
     estimated scf accuracy    <       0.00088231 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.51E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -21.30627367 Ry
     Harris-Foulkes estimate   =     -21.30639706 Ry
     estimated scf accuracy    <       0.00054775 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.42E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -21.30632699 Ry
     Harris-Foulkes estimate   =     -21.30634019 Ry
     estimated scf accuracy    <       0.00007224 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.52E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -21.30633444 Ry
     Harris-Foulkes estimate   =     -21.30633508 Ry
     estimated scf accuracy    <       0.00000344 Ry

     iteration #  9     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.15E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -21.30633531 Ry
     Harris-Foulkes estimate   =     -21.30633584 Ry
     estimated scf accuracy    <       0.00000147 Ry

     iteration # 10     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.22E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -21.30633544 Ry
     Harris-Foulkes estimate   =     -21.30633549 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration # 11     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.18E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -21.30633548 Ry
     Harris-Foulkes estimate   =     -21.30633548 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 12     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.72E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.2 secs

     End of self-consistent calculation

          k = 0.2500 0.2500 0.1333 (  6846 PWs)   bands (ev):

    -9.3603  -8.1919  -7.2750  -5.8759  -4.4615  -3.3622  -2.5259  -2.1821
    -2.0345  -1.3396  -1.0607  -0.6818

     the Fermi energy is    -2.0974 ev

!    total energy              =     -21.30633548 Ry
     Harris-Foulkes estimate   =     -21.30633548 Ry
     estimated scf accuracy    <          3.3E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -14.23035309 Ry
     hartree contribution      =       8.88163149 Ry
     xc contribution           =      -7.58890027 Ry
     ewald contribution        =      -8.36571904 Ry
     smearing contrib. (-TS)   =      -0.00299457 Ry

     convergence has been achieved in  12 iterations

     Writing output data file alh.save
 
     init_run     :      0.17s CPU      0.20s WALL (       1 calls)
     electrons    :      1.95s CPU      1.99s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.06s CPU      0.06s WALL (       1 calls)
     potinit      :      0.04s CPU      0.06s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.02s CPU      1.02s WALL (      12 calls)
     sum_band     :      0.45s CPU      0.45s WALL (      12 calls)
     v_of_rho     :      0.20s CPU      0.21s WALL (      13 calls)
     mix_rho      :      0.21s CPU      0.22s WALL (      12 calls)

     Called by c_bands:
     init_us_2    :      0.03s CPU      0.04s WALL (      25 calls)
     cegterg      :      0.97s CPU      0.97s WALL (      12 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.89s CPU      0.88s WALL (      43 calls)
     g_psi        :      0.01s CPU      0.01s WALL (      30 calls)
     cdiaghg      :      0.01s CPU      0.01s WALL (      42 calls)

     Called by h_psi:
     h_psi:pot    :      0.88s CPU      0.88s WALL (      43 calls)
     h_psi:calbec :      0.02s CPU      0.02s WALL (      43 calls)
     vloc_psi     :      0.84s CPU      0.83s WALL (      43 calls)
     add_vuspsi   :      0.02s CPU      0.02s WALL (      43 calls)

     General routines
     calbec       :      0.02s CPU      0.02s WALL (      43 calls)
     fft          :      0.25s CPU      0.26s WALL (      87 calls)
     ffts         :      0.03s CPU      0.03s WALL (      25 calls)
     fftw         :      0.82s CPU      0.82s WALL (     916 calls)
     interpolate  :      0.12s CPU      0.13s WALL (      25 calls)
     davcio       :      0.00s CPU      0.00s WALL (       1 calls)
 
     Parallel routines
     fft_scatter  :      0.21s CPU      0.21s WALL (    1028 calls)
 
     PWSCF        :     2.16s CPU         2.28s WALL

 
   This run was terminated on:  20:16: 4  18Feb2017            

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