
     Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:15:59 

     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

     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    373                20077    10919    2021
 


     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     =      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)=   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=    12  Marzari-Vanderbilt smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.2500000   0.2500000   0.0555556), wk =   0.1666667
        k(    2) = (   0.2500000   0.2500000   0.1666667), wk =   0.1666667
        k(    3) = (   0.2500000   0.2500000   0.2777778), wk =   0.1666667
        k(    4) = (   0.2500000   0.2500000   0.3888889), wk =   0.1666667
        k(    5) = (   0.2500000   0.2500000   0.5000000), wk =   0.1666667
        k(    6) = (   0.2500000   0.2500000   0.6111111), wk =   0.1666667
        k(    7) = (   0.2500000   0.2500000   0.7222222), wk =   0.1666667
        k(    8) = (   0.2500000   0.2500000   0.8333333), wk =   0.1666667
        k(    9) = (   0.2500000   0.2500000   0.9444444), wk =   0.1666667
        k(   10) = (   0.2500000   0.2500000   1.0555556), wk =   0.1666667
        k(   11) = (   0.2500000   0.2500000   1.1666667), wk =   0.1666667
        k(   12) = (   0.2500000   0.2500000   1.2777778), wk =   0.1666667

     Dense  grid:    20077 G-vectors     FFT dimensions: (  48,  48,  18)

     Smooth grid:    10919 G-vectors     FFT dimensions: (  40,  40,  15)

     Estimated max dynamical RAM per process >      13.05MB

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.001140

     starting charge    2.99794, renormalised to    3.00000

     negative rho (up, down):  1.141E-03 0.000E+00
     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:    48.3 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.6

     negative rho (up, down):  3.966E-05 0.000E+00

     total cpu time spent up to now is        0.3 secs

     total energy              =      -4.02554682 Ry
     Harris-Foulkes estimate   =      -4.04079763 Ry
     estimated scf accuracy    <       0.03995611 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.33E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =      -4.03050792 Ry
     Harris-Foulkes estimate   =      -4.03053736 Ry
     estimated scf accuracy    <       0.00087935 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.93E-05,  avg # of iterations =  4.4

     total cpu time spent up to now is        0.6 secs

     total energy              =      -4.03062942 Ry
     Harris-Foulkes estimate   =      -4.03061840 Ry
     estimated scf accuracy    <       0.00005488 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.83E-06,  avg # of iterations =  2.4

     total cpu time spent up to now is        0.7 secs

     total energy              =      -4.03063248 Ry
     Harris-Foulkes estimate   =      -4.03063114 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.60E-09,  avg # of iterations =  2.3

     total cpu time spent up to now is        0.8 secs

     total energy              =      -4.03063272 Ry
     Harris-Foulkes estimate   =      -4.03063259 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.54E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

     End of self-consistent calculation

          k = 0.2500 0.2500 0.0556 (  1380 PWs)   bands (ev):

    -8.5727  -2.5657  -2.5365   1.3671   2.3694   2.4499

          k = 0.2500 0.2500 0.1667 (  1381 PWs)   bands (ev):

    -8.4823  -2.4808  -2.4517   1.4531   2.4585   2.5403

          k = 0.2500 0.2500 0.2778 (  1370 PWs)   bands (ev):

    -8.3020  -2.3108  -2.2821   1.6238   2.6358   2.7210

          k = 0.2500 0.2500 0.3889 (  1376 PWs)   bands (ev):

    -8.0332  -2.0560  -2.0277   1.8753   2.8990   2.9921

          k = 0.2500 0.2500 0.5000 (  1378 PWs)   bands (ev):

    -7.6774  -1.7162  -1.6885   2.1977   3.2417   3.3534

          k = 0.2500 0.2500 0.6111 (  1377 PWs)   bands (ev):

    -7.2375  -1.2916  -1.2645   2.5571   3.6412   3.8049

          k = 0.2500 0.2500 0.7222 (  1377 PWs)   bands (ev):

    -6.7169  -0.7823  -0.7558   2.7951   3.9938   4.3463

          k = 0.2500 0.2500 0.8333 (  1371 PWs)   bands (ev):

    -6.1210  -0.1888  -0.1625   2.4292   4.2897   4.9773

          k = 0.2500 0.2500 0.9444 (  1363 PWs)   bands (ev):

    -5.4585   0.4862   0.5150   1.5476   4.8579   5.7906

          k = 0.2500 0.2500 1.0556 (  1353 PWs)   bands (ev):

    -4.7466   0.5438   1.2630   1.2755   5.5939   6.4146

          k = 0.2500 0.2500 1.1667 (  1350 PWs)   bands (ev):

    -4.0298  -0.3775   2.0970   2.1145   5.2244   5.2488

          k = 0.2500 0.2500 1.2778 (  1353 PWs)   bands (ev):

    -3.4639  -1.0534   2.9792   2.9946   4.1732   4.1968

     the Fermi energy is    -2.1908 ev

!    total energy              =      -4.03063273 Ry
     Harris-Foulkes estimate   =      -4.03063272 Ry
     estimated scf accuracy    <          4.5E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -2.39223012 Ry
     hartree contribution      =       1.51915377 Ry
     xc contribution           =      -1.37538147 Ry
     ewald contribution        =      -1.78254032 Ry
     smearing contrib. (-TS)   =       0.00036540 Ry

     convergence has been achieved in   6 iterations

     Writing output data file alw.save
 
     init_run     :      0.07s CPU      0.07s WALL (       1 calls)
     electrons    :      0.82s CPU      0.83s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.04s CPU      0.04s WALL (       1 calls)
     potinit      :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.64s CPU      0.64s WALL (       6 calls)
     sum_band     :      0.14s CPU      0.15s WALL (       6 calls)
     v_of_rho     :      0.02s CPU      0.02s WALL (       7 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (       6 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.03s WALL (     156 calls)
     cegterg      :      0.61s CPU      0.62s WALL (      72 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.55s CPU      0.56s WALL (     285 calls)
     g_psi        :      0.01s CPU      0.01s WALL (     201 calls)
     cdiaghg      :      0.02s CPU      0.03s WALL (     273 calls)

     Called by h_psi:
     h_psi:pot    :      0.55s CPU      0.55s WALL (     285 calls)
     h_psi:calbec :      0.00s CPU      0.01s WALL (     285 calls)
     vloc_psi     :      0.54s CPU      0.54s WALL (     285 calls)
     add_vuspsi   :      0.00s CPU      0.01s WALL (     285 calls)

     General routines
     calbec       :      0.00s CPU      0.01s WALL (     285 calls)
     fft          :      0.02s CPU      0.02s WALL (      45 calls)
     ffts         :      0.01s CPU      0.00s WALL (      13 calls)
     fftw         :      0.52s CPU      0.53s WALL (    2900 calls)
     interpolate  :      0.01s CPU      0.01s WALL (      13 calls)
     davcio       :      0.00s CPU      0.00s WALL (      12 calls)
 
     Parallel routines
     fft_scatter  :      0.07s CPU      0.07s WALL (    2958 calls)
 
     PWSCF        :     0.93s CPU         0.97s WALL

 
   This run was terminated on:  20:16: 0  18Feb2017            

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