
     Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:36:46 

     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  0.2500)
     This is a supercell, fractional translations are disabled
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         325     221     69                12501     6843    1149
 


     bravais-lattice index     =            6
     lattice parameter (alat)  =       5.2300  a.u.
     unit-cell volume          =     404.6186 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            1
     number of electrons       =        40.00
     number of Kohn-Sham states=           48
     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)
     Non magnetic calculation with spin-orbit


     celldm(1)=   5.230000  celldm(2)=   0.000000  celldm(3)=   2.828400
     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   2.828400 )  

     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  0.353557 )  


     PseudoPot. # 1 for Pt read from file:
     /scratch/scitas/nvarini/espresso_trunk_svn/pseudo/Pt.rel-pz-n-rrkjus.UPF
     MD5 check sum: 4baafe8ec1942611396c7a5466f52249
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1277 points,  6 beta functions with: 
                l(1) =   2
                l(2) =   2
                l(3) =   2
                l(4) =   2
                l(5) =   1
                l(6) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Pt            10.00   195.07800     Pt( 1.00)

     16 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Pt  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Pt  tau(   2) = (   0.5000000   0.5000000   0.7071000  )
         3           Pt  tau(   3) = (   0.0000000   0.0000000   1.4142000  )
         4           Pt  tau(   4) = (   0.5000000   0.5000000   2.1213000  )

     number of k points=     1  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.2500000   0.2500000  -0.1767784), wk =   1.0000000

     Dense  grid:    12501 G-vectors     FFT dimensions: (  24,  24,  60)

     Smooth grid:     6843 G-vectors     FFT dimensions: (  18,  18,  48)

     Estimated max dynamical RAM per process >      36.63MB

     Check: negative/imaginary core charge=   -0.000009    0.000000

     Initial potential from superposition of free atoms

     starting charge   39.99958, renormalised to   40.00000
     Starting wfc are   48 randomized atomic wfcs

     total cpu time spent up to now is        0.6 secs

     per-process dynamical memory:    63.3 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

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

     Davidson diagonalization with overlap
     ethr =  1.57E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     total energy              =    -278.15605741 Ry
     Harris-Foulkes estimate   =    -278.20059965 Ry
     estimated scf accuracy    <       0.06842042 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.71E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.7 secs

     total energy              =    -278.16924236 Ry
     Harris-Foulkes estimate   =    -278.17409189 Ry
     estimated scf accuracy    <       0.00763540 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.91E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.0 secs

     total energy              =    -278.17100333 Ry
     Harris-Foulkes estimate   =    -278.17123435 Ry
     estimated scf accuracy    <       0.00042317 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.5 secs

     total energy              =    -278.17069123 Ry
     Harris-Foulkes estimate   =    -278.17141254 Ry
     estimated scf accuracy    <       0.00539046 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.8 secs

     total energy              =    -278.17108729 Ry
     Harris-Foulkes estimate   =    -278.17111585 Ry
     estimated scf accuracy    <       0.00024148 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.04E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.2 secs

     total energy              =    -278.17110012 Ry
     Harris-Foulkes estimate   =    -278.17110268 Ry
     estimated scf accuracy    <       0.00000778 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.94E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.5 secs

     total energy              =    -278.17110147 Ry
     Harris-Foulkes estimate   =    -278.17110148 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.28E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.0 secs

     total energy              =    -278.17110150 Ry
     Harris-Foulkes estimate   =    -278.17110151 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  9     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.64E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.3 secs

     End of self-consistent calculation

          k = 0.2500 0.2500-0.1768 (   854 PWs)   bands (ev):

    10.7012  10.7012  10.7013  10.7013  12.2135  12.2135  12.2135  12.2135
    12.4144  12.4144  12.4144  12.4144  12.6346  12.6346  12.6347  12.6347
    13.2809  13.2809  13.2809  13.2809  13.6782  13.6782  13.6782  13.6782
    15.6546  15.6546  15.6547  15.6547  15.8649  15.8649  15.8649  15.8649
    15.9844  15.9844  15.9844  15.9844  17.3141  17.3141  17.3141  17.3141
    17.8525  17.8525  17.8525  17.8525  21.8662  21.8662  21.8662  21.8662

     the Fermi energy is    17.5511 ev

!    total energy              =    -278.17110150 Ry
     Harris-Foulkes estimate   =    -278.17110150 Ry
     estimated scf accuracy    <          1.7E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      69.16065584 Ry
     hartree contribution      =      14.75447301 Ry
     xc contribution           =    -114.13525774 Ry
     ewald contribution        =    -247.95391414 Ry
     smearing contrib. (-TS)   =       0.00294153 Ry

     convergence has been achieved in   9 iterations

     Writing output data file pt4.save
 
     init_run     :      0.51s CPU      0.55s WALL (       1 calls)
     electrons    :      3.29s CPU      3.73s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.05s CPU      0.05s WALL (       1 calls)
     potinit      :      0.02s CPU      0.02s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.54s CPU      1.60s WALL (      10 calls)
     sum_band     :      1.02s CPU      1.21s WALL (      10 calls)
     v_of_rho     :      0.03s CPU      0.03s WALL (      10 calls)
     newd         :      0.67s CPU      0.87s WALL (      10 calls)
     mix_rho      :      0.06s CPU      0.06s WALL (      10 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.01s WALL (      21 calls)
     cegterg      :      1.31s CPU      1.37s WALL (      10 calls)

     Called by sum_band:
     sum_band:bec :      0.03s CPU      0.03s WALL (      10 calls)
     addusdens    :      0.72s CPU      0.90s WALL (      10 calls)

     Called by *egterg:
     h_psi        :      0.93s CPU      0.94s WALL (      33 calls)
     s_psi        :      0.07s CPU      0.08s WALL (      33 calls)
     g_psi        :      0.01s CPU      0.01s WALL (      22 calls)
     cdiaghg      :      0.12s CPU      0.14s WALL (      31 calls)

     Called by h_psi:
     h_psi:pot    :      0.93s CPU      0.93s WALL (      33 calls)
     h_psi:calbec :      0.06s CPU      0.06s WALL (      33 calls)
     vloc_psi     :      0.79s CPU      0.80s WALL (      33 calls)
     add_vuspsi   :      0.07s CPU      0.07s WALL (      33 calls)

     General routines
     calbec       :      0.08s CPU      0.08s WALL (      43 calls)
     fft          :      0.08s CPU      0.08s WALL (     234 calls)
     ffts         :      0.01s CPU      0.01s WALL (      80 calls)
     fftw         :      0.78s CPU      0.78s WALL (    6164 calls)
     interpolate  :      0.05s CPU      0.05s WALL (      80 calls)
     davcio       :      0.00s CPU      0.00s WALL (       1 calls)
 
     Parallel routines
     fft_scatter  :      0.11s CPU      0.11s WALL (    6478 calls)
 
     PWSCF        :     3.87s CPU         4.37s WALL

 
   This run was terminated on:  20:36:50  18Feb2017            

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