
     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 14:59:56 

     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     4 processors
     R & G space division:  proc/nbgrp/npool/nimage =       4
     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


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         129     129     40                 2231     2231     375
     Max         130     130     41                 2232     2232     376
     Sum         517     517    161                 8925     8925    1503



     bravais-lattice index     =            1
     lattice parameter (alat)  =       7.3699  a.u.
     unit-cell volume          =     400.2993 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            3
     number of electrons       =        44.00
     number of Kohn-Sham states=           25
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     120.0000  Ry
     convergence threshold     =      1.0E-12
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     celldm(1)=   7.369900  celldm(2)=   0.000000  celldm(3)=   0.000000
     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   1.000000 )  

     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  1.000000 )  


     PseudoPot. # 1 for Pb read from file:
     /home/pietro/espresso-svn/pseudo/Pb.pz-d-van.UPF
     MD5 check sum: 4e1e5920686a026ae26139ac417581ff
     Pseudo is Ultrasoft, Zval = 14.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  899 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     PseudoPot. # 2 for Ti read from file:
     /home/pietro/espresso-svn/pseudo/Ti.pz-sp-van_ak.UPF
     MD5 check sum: 545d0e6e05332b8871a8093f427cb0ca
     Pseudo is Ultrasoft, Zval = 12.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  851 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     PseudoPot. # 3 for O  read from file:
     /home/pietro/espresso-svn/pseudo/O.pz-van_ak.UPF
     MD5 check sum: d814fcb982dd9af4fc6452aae6bb9318
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800   0.800


     atomic species   valence    mass     pseudopotential
        Pb            14.00   207.20000     Pb( 1.00)
        Ti            12.00    47.86700     Ti( 1.00)
        O              6.00    15.99940     O ( 1.00)

      8 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Pb  tau(   1) = (   0.0000000   0.0000000   0.0100000  )
         2           Ti  tau(   2) = (   0.5000000   0.5000000   0.5000000  )
         3           O   tau(   3) = (   0.0000000   0.5000000   0.5000000  )
         4           O   tau(   4) = (   0.5000000   0.5000000   0.0000000  )
         5           O   tau(   5) = (   0.5000000   0.0000000   0.5000000  )

     number of k points=     6
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.1250000   0.1250000   0.1250000), wk =   0.2500000
        k(    2) = (   0.1250000   0.1250000   0.3750000), wk =   0.2500000
        k(    3) = (   0.1250000   0.3750000   0.3750000), wk =   0.5000000
        k(    4) = (   0.3750000   0.3750000   0.3750000), wk =   0.2500000
        k(    5) = (   0.3750000  -0.1250000   0.1250000), wk =   0.5000000
        k(    6) = (   0.3750000  -0.3750000   0.1250000), wk =   0.2500000

     Dense  grid:     8925 G-vectors     FFT dimensions: (  25,  25,  25)

     Estimated max dynamical RAM per process >       3.43Mb

     Estimated total allocated dynamical RAM >      13.72Mb

     Initial potential from superposition of free atoms

     starting charge   42.99817, renormalised to   44.00000
     Starting wfc are   31 randomized atomic wfcs

     total cpu time spent up to now is        0.6 secs

     per-process dynamical memory:    16.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.8 secs

     total energy              =    -333.58075560 Ry
     Harris-Foulkes estimate   =    -334.03145446 Ry
     estimated scf accuracy    <       0.99644592 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.26E-03,  avg # of iterations =  2.8

     total cpu time spent up to now is        1.1 secs

     total energy              =    -333.69877583 Ry
     Harris-Foulkes estimate   =    -333.78005537 Ry
     estimated scf accuracy    <       0.21373593 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.86E-04,  avg # of iterations =  2.8

     total cpu time spent up to now is        1.4 secs

     total energy              =    -333.71745261 Ry
     Harris-Foulkes estimate   =    -333.73663798 Ry
     estimated scf accuracy    <       0.04399211 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-04,  avg # of iterations =  3.3

     total cpu time spent up to now is        1.7 secs

     total energy              =    -333.72049465 Ry
     Harris-Foulkes estimate   =    -333.72387219 Ry
     estimated scf accuracy    <       0.00715599 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.63E-05,  avg # of iterations =  3.5

     total cpu time spent up to now is        2.0 secs

     total energy              =    -333.72143593 Ry
     Harris-Foulkes estimate   =    -333.72206063 Ry
     estimated scf accuracy    <       0.00174491 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.97E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.3 secs

     total energy              =    -333.72157452 Ry
     Harris-Foulkes estimate   =    -333.72163447 Ry
     estimated scf accuracy    <       0.00016533 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.76E-07,  avg # of iterations =  3.3

     total cpu time spent up to now is        2.6 secs

     total energy              =    -333.72163697 Ry
     Harris-Foulkes estimate   =    -333.72165982 Ry
     estimated scf accuracy    <       0.00010423 Ry

     iteration #  8     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.37E-07,  avg # of iterations =  1.3

     total cpu time spent up to now is        2.9 secs

     total energy              =    -333.72162993 Ry
     Harris-Foulkes estimate   =    -333.72164139 Ry
     estimated scf accuracy    <       0.00002939 Ry

     iteration #  9     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.68E-08,  avg # of iterations =  2.8

     total cpu time spent up to now is        3.1 secs

     total energy              =    -333.72163721 Ry
     Harris-Foulkes estimate   =    -333.72163785 Ry
     estimated scf accuracy    <       0.00000274 Ry

     iteration # 10     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.22E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.4 secs

     total energy              =    -333.72163725 Ry
     Harris-Foulkes estimate   =    -333.72163745 Ry
     estimated scf accuracy    <       0.00000095 Ry

     iteration # 11     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.17E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is        3.6 secs

     total energy              =    -333.72163728 Ry
     Harris-Foulkes estimate   =    -333.72163732 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration # 12     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.14E-10,  avg # of iterations =  3.2

     total cpu time spent up to now is        3.9 secs

     total energy              =    -333.72163731 Ry
     Harris-Foulkes estimate   =    -333.72163731 Ry
     estimated scf accuracy    <          2.5E-09 Ry

     iteration # 13     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.78E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.2 secs

     total energy              =    -333.72163731 Ry
     Harris-Foulkes estimate   =    -333.72163731 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     iteration # 14     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.73E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.4 secs

     total energy              =    -333.72163731 Ry
     Harris-Foulkes estimate   =    -333.72163731 Ry
     estimated scf accuracy    <          2.5E-10 Ry

     iteration # 15     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.59E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.7 secs

     total energy              =    -333.72163731 Ry
     Harris-Foulkes estimate   =    -333.72163731 Ry
     estimated scf accuracy    <          1.5E-11 Ry

     iteration # 16     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.5

     total cpu time spent up to now is        4.9 secs

     total energy              =    -333.72163731 Ry
     Harris-Foulkes estimate   =    -333.72163731 Ry
     estimated scf accuracy    <          1.4E-12 Ry

     iteration # 17     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.2 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.1250 (  1102 PWs)   bands (ev):

   -45.0298 -21.6244 -21.6236 -21.6231  -6.6084  -5.5650  -5.5608  -4.3027
    -4.3027  -4.2895  -4.1319  -4.1304   4.3484   7.0599   7.0608   7.7829
     8.8894   8.8899   9.6422   9.6980   9.6994   9.8166  13.2845  13.3003
    13.3007

          k = 0.1250 0.1250 0.3750 (  1115 PWs)   bands (ev):

   -45.0288 -21.6770 -21.6224 -21.6222  -6.2158  -5.4520  -5.4001  -4.3598
    -4.2977  -4.2860  -4.2226  -4.1037   3.6483   6.5969   7.1127   7.5887
     8.1823   8.4927   9.1132   9.6895   9.8421  10.5355  13.2181  14.3869
    14.3974

          k = 0.1250 0.3750 0.3750 (  1103 PWs)   bands (ev):

   -45.0276 -21.6747 -21.6737 -21.6200  -6.0045  -5.3310  -5.2644  -4.3350
    -4.2940  -4.2431  -4.1604  -4.0159   3.3045   6.5548   6.6115   6.9540
     7.2627   8.3943   9.1730   9.2250   9.7223  10.4583  14.1913  14.3274
    14.8376

          k = 0.3750 0.3750 0.3750 (  1106 PWs)   bands (ev):

   -45.0265 -21.6728 -21.6723 -21.6717  -5.6184  -5.4521  -5.4486  -4.2529
    -4.2525  -3.9790  -3.9160  -3.9155   3.9119   5.7453   5.7485   6.4450
     6.7958   6.7974   7.6831  10.4096  10.4123  10.4903  14.3622  14.6794
    14.6805

          k = 0.3750-0.1250 0.1250 (  1115 PWs)   bands (ev):

   -45.0288 -21.6777 -21.6223 -21.6216  -6.2137  -5.4496  -5.4049  -4.3602
    -4.2978  -4.2858  -4.2221  -4.1031   3.6464   6.5937   7.1114   7.5911
     8.1831   8.4910   9.1152   9.6883   9.8449  10.5364  13.2195  14.3852
    14.3968

          k = 0.3750-0.3750 0.1250 (  1103 PWs)   bands (ev):

   -45.0276 -21.6750 -21.6742 -21.6193  -6.0002  -5.3332  -5.2683  -4.3349
    -4.2933  -4.2415  -4.1593  -4.0170   3.3008   6.5547   6.6102   6.9554
     7.2639   8.3972   9.1756   9.2248   9.7226  10.4553  14.1916  14.3277
    14.8358

     highest occupied, lowest unoccupied level (ev):    10.5364   13.2181

!    total energy              =    -333.72163731 Ry
     Harris-Foulkes estimate   =    -333.72163731 Ry
     estimated scf accuracy    <          7.2E-13 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -80.04340564 Ry
     hartree contribution      =      67.48837839 Ry
     xc contribution           =     -49.62396637 Ry
     ewald contribution        =    -271.54264368 Ry

     convergence has been achieved in  17 iterations

     Writing output data file pwscf.save

     init_run     :      0.35s CPU      0.41s WALL (       1 calls)
     electrons    :      4.36s CPU      4.56s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.08s CPU      0.09s WALL (       1 calls)
     potinit      :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      3.43s CPU      3.55s WALL (      17 calls)
     sum_band     :      0.65s CPU      0.70s WALL (      17 calls)
     v_of_rho     :      0.01s CPU      0.01s WALL (      18 calls)
     newd         :      0.28s CPU      0.30s WALL (      18 calls)
     mix_rho      :      0.02s CPU      0.01s WALL (      17 calls)

     Called by c_bands:
     init_us_2    :      0.05s CPU      0.06s WALL (     210 calls)
     cegterg      :      3.30s CPU      3.41s WALL (     102 calls)

     Called by sum_band:
     sum_band:bec :      0.02s CPU      0.01s WALL (     102 calls)
     addusdens    :      0.33s CPU      0.33s WALL (      17 calls)

     Called by *egterg:
     h_psi        :      1.44s CPU      1.53s WALL (     367 calls)
     s_psi        :      0.37s CPU      0.34s WALL (     367 calls)
     g_psi        :      0.01s CPU      0.01s WALL (     259 calls)
     cdiaghg      :      0.69s CPU      0.68s WALL (     361 calls)

     Called by h_psi:
     h_psi:pot    :      1.42s CPU      1.52s WALL (     367 calls)
     h_psi:calbec :      0.30s CPU      0.38s WALL (     367 calls)
     vloc_psi     :      0.79s CPU      0.80s WALL (     367 calls)
     add_vuspsi   :      0.33s CPU      0.34s WALL (     367 calls)

     General routines
     calbec       :      0.42s CPU      0.54s WALL (     469 calls)
     fft          :      0.00s CPU      0.02s WALL (     106 calls)
     fftw         :      0.85s CPU      0.85s WALL (   14800 calls)
     davcio       :      0.00s CPU      0.00s WALL (       6 calls)

     Parallel routines
     fft_scatter  :      0.26s CPU      0.27s WALL (   14906 calls)

     PWSCF        :     4.96s CPU         5.24s WALL


   This run was terminated on:  15: 0: 1   6Dec2016            

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