
     Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:36:27 

     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         553     261     89                13517     4501     855
 


     bravais-lattice index     =            6
     lattice parameter (alat)  =       5.2300  a.u.
     unit-cell volume          =     202.3093 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =        20.00
     number of Kohn-Sham states=           28
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     250.0000  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)=   1.414200
     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   1.414200 )  

     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  0.707114 )  


     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  )

     number of k points=     6  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.1250000   0.1250000   0.1178523), wk =   0.1666667
        k(    2) = (   0.1250000   0.1250000  -0.3535568), wk =   0.0833333
        k(    3) = (   0.1250000   0.3750000   0.1178523), wk =   0.3333333
        k(    4) = (   0.1250000   0.3750000  -0.3535568), wk =   0.1666667
        k(    5) = (   0.3750000   0.3750000   0.1178523), wk =   0.1666667
        k(    6) = (   0.3750000   0.3750000  -0.3535568), wk =   0.0833333

     Dense  grid:    13517 G-vectors     FFT dimensions: (  27,  27,  40)

     Smooth grid:     4501 G-vectors     FFT dimensions: (  20,  20,  25)

     Estimated max dynamical RAM per process >      31.12MB

     Check: negative/imaginary core charge=   -0.000004    0.000000

     Initial potential from superposition of free atoms

     starting charge   19.99979, renormalised to   20.00000
     Starting wfc are   24 randomized atomic wfcs +    4 random wfc

     total cpu time spent up to now is        0.8 secs

     per-process dynamical memory:    60.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.2

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

     Davidson diagonalization with overlap
     ethr =  6.66E-05,  avg # of iterations =  2.3

     total cpu time spent up to now is        1.9 secs

     total energy              =    -138.96737044 Ry
     Harris-Foulkes estimate   =    -138.97771468 Ry
     estimated scf accuracy    <       0.01550537 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.75E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.5 secs

     total energy              =    -138.97135285 Ry
     Harris-Foulkes estimate   =    -138.97350040 Ry
     estimated scf accuracy    <       0.00356954 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.78E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.0 secs

     total energy              =    -138.97217209 Ry
     Harris-Foulkes estimate   =    -138.97218352 Ry
     estimated scf accuracy    <       0.00004559 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.28E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.5 secs

     total energy              =    -138.97217425 Ry
     Harris-Foulkes estimate   =    -138.97217983 Ry
     estimated scf accuracy    <       0.00000928 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.64E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.1 secs

     total energy              =    -138.97217391 Ry
     Harris-Foulkes estimate   =    -138.97218467 Ry
     estimated scf accuracy    <       0.00004756 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.64E-08,  avg # of iterations =  1.8

     total cpu time spent up to now is        4.6 secs

     total energy              =    -138.97217893 Ry
     Harris-Foulkes estimate   =    -138.97217894 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.19E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.2 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.1179 (   568 PWs)   bands (ev):

     8.5596   8.5596  11.3051  11.3051  11.7190  11.7190  13.1874  13.1874
    13.7968  13.7968  14.8333  14.8333  14.8358  14.8358  15.8312  15.8312
    16.5798  16.5798  17.0337  17.0337  17.8717  17.8717  20.9156  20.9156
    27.1391  27.1391  29.5117  29.5117

          k = 0.1250 0.1250-0.3536 (   570 PWs)   bands (ev):

    10.7515  10.7515  10.7516  10.7516  12.5550  12.5550  12.5550  12.5550
    13.6678  13.6678  13.6679  13.6679  15.6477  15.6477  15.6478  15.6478
    15.9167  15.9167  15.9167  15.9167  17.9549  17.9549  17.9549  17.9549
    31.4013  31.4013  31.4014  31.4014

          k = 0.1250 0.3750 0.1179 (   562 PWs)   bands (ev):

    10.6573  10.6573  11.9529  11.9529  12.5968  12.5968  12.9171  12.9171
    13.6536  13.6536  13.7624  13.7624  15.0776  15.0776  15.5440  15.5440
    16.7924  16.7924  17.5629  17.5629  17.8720  17.8720  22.3726  22.3726
    24.1875  24.1875  29.5006  29.5006

          k = 0.1250 0.3750-0.3536 (   564 PWs)   bands (ev):

    10.8155  10.8155  10.8155  10.8155  13.3161  13.3161  13.3161  13.3161
    14.4660  14.4660  14.4661  14.4661  14.9170  14.9170  14.9171  14.9171
    17.2197  17.2197  17.2197  17.2197  19.3664  19.3664  19.3664  19.3664
    25.3062  25.3062  25.3063  25.3063

          k = 0.3750 0.3750 0.1179 (   558 PWs)   bands (ev):

    11.1032  11.1032  11.2234  11.2234  11.5356  11.5356  11.8272  11.8272
    15.0596  15.0596  15.1964  15.1964  16.7303  16.7303  17.1101  17.1101
    17.4819  17.4819  18.0153  18.0153  19.1383  19.1383  23.3812  23.3812
    24.6462  24.6462  28.1257  28.1257

          k = 0.3750 0.3750-0.3536 (   552 PWs)   bands (ev):

    12.3297  12.3297  12.3297  12.3297  12.6591  12.6591  12.6592  12.6592
    13.1312  13.1312  13.1312  13.1312  15.8558  15.8558  15.8559  15.8559
    17.4614  17.4614  17.4614  17.4614  21.9895  21.9895  21.9896  21.9896
    27.1122  27.1122  27.1122  27.1122

     the Fermi energy is    17.7938 ev

!    total energy              =    -138.97217895 Ry
     Harris-Foulkes estimate   =    -138.97217896 Ry
     estimated scf accuracy    <          4.3E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      34.67188713 Ry
     hartree contribution      =       7.42640437 Ry
     xc contribution           =     -57.09357474 Ry
     ewald contribution        =    -123.97695707 Ry
     smearing contrib. (-TS)   =       0.00006135 Ry

     convergence has been achieved in   7 iterations


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   14.10
   0.00042094   0.00000000   0.00000000         61.92      0.00      0.00
   0.00000000   0.00042094   0.00000000          0.00     61.92      0.00
   0.00000000   0.00000000  -0.00055428          0.00      0.00    -81.54


     Writing output data file ptt.save
 
     init_run     :      0.61s CPU      0.65s WALL (       1 calls)
     electrons    :      4.05s CPU      4.40s WALL (       1 calls)
     stress       :      0.56s CPU      0.64s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.09s CPU      0.09s WALL (       1 calls)
     potinit      :      0.02s CPU      0.02s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.44s CPU      2.47s WALL (       8 calls)
     sum_band     :      1.10s CPU      1.28s WALL (       8 calls)
     v_of_rho     :      0.02s CPU      0.02s WALL (       8 calls)
     newd         :      0.48s CPU      0.65s WALL (       8 calls)
     mix_rho      :      0.04s CPU      0.04s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (     108 calls)
     cegterg      :      2.08s CPU      2.10s WALL (      48 calls)

     Called by sum_band:
     sum_band:bec :      0.06s CPU      0.06s WALL (      48 calls)
     addusdens    :      0.60s CPU      0.77s WALL (       8 calls)

     Called by *egterg:
     h_psi        :      1.57s CPU      1.57s WALL (     170 calls)
     s_psi        :      0.08s CPU      0.08s WALL (     170 calls)
     g_psi        :      0.02s CPU      0.02s WALL (     116 calls)
     cdiaghg      :      0.21s CPU      0.22s WALL (     158 calls)

     Called by h_psi:
     h_psi:pot    :      1.56s CPU      1.56s WALL (     170 calls)
     h_psi:calbec :      0.05s CPU      0.06s WALL (     170 calls)
     vloc_psi     :      1.40s CPU      1.42s WALL (     170 calls)
     add_vuspsi   :      0.10s CPU      0.08s WALL (     170 calls)

     General routines
     calbec       :      0.08s CPU      0.08s WALL (     224 calls)
     fft          :      0.08s CPU      0.08s WALL (     193 calls)
     ffts         :      0.00s CPU      0.01s WALL (      64 calls)
     fftw         :      1.32s CPU      1.32s WALL (   17436 calls)
     interpolate  :      0.04s CPU      0.04s WALL (      64 calls)
     davcio       :      0.00s CPU      0.75s WALL (       6 calls)
 
     Parallel routines
     fft_scatter  :      0.16s CPU      0.17s WALL (   17693 calls)
 
     PWSCF        :     5.29s CPU         6.65s WALL

 
   This run was terminated on:  20:36:33  18Feb2017            

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