
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 3:20 

     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

     Serial version
     Reading input from berry.in

     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

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         869     437    121                19213     6763    1021



     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     =      25.0000  Ry
     charge density cutoff     =     200.0000  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/giannozz/trunk/espresso/test-suite/..//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/giannozz/trunk/espresso/test-suite/..//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/giannozz/trunk/espresso/test-suite/..//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=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.2500000   0.2500000   0.2500000), wk =   2.0000000

     Dense  grid:    19213 G-vectors     FFT dimensions: (  36,  36,  36)

     Smooth grid:     6763 G-vectors     FFT dimensions: (  24,  24,  24)
     Real space treatment of Q(r)

     Estimated max dynamical RAM per process >      53.31 MB

     Initializing real-space augmentation for DENSE grid

     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        1.6 secs

     per-process dynamical memory:    31.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 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        1.7 secs

     total energy              =    -333.60167267 Ry
     Harris-Foulkes estimate   =    -334.03101592 Ry
     estimated scf accuracy    <       0.95019102 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.16E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.8 secs

     total energy              =    -333.69031868 Ry
     Harris-Foulkes estimate   =    -333.76297122 Ry
     estimated scf accuracy    <       0.17840499 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.05E-04,  avg # of iterations =  4.0

     total cpu time spent up to now is        1.9 secs

     total energy              =    -333.70249145 Ry
     Harris-Foulkes estimate   =    -333.71882272 Ry
     estimated scf accuracy    <       0.03656762 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.31E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.1 secs

     total energy              =    -333.70373397 Ry
     Harris-Foulkes estimate   =    -333.70696877 Ry
     estimated scf accuracy    <       0.00678032 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.54E-05,  avg # of iterations =  4.0

     total cpu time spent up to now is        2.2 secs

     total energy              =    -333.70457129 Ry
     Harris-Foulkes estimate   =    -333.70513376 Ry
     estimated scf accuracy    <       0.00186008 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.23E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is        2.3 secs

     total energy              =    -333.70469915 Ry
     Harris-Foulkes estimate   =    -333.70475138 Ry
     estimated scf accuracy    <       0.00017394 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.95E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.4 secs

     total energy              =    -333.70473819 Ry
     Harris-Foulkes estimate   =    -333.70474029 Ry
     estimated scf accuracy    <       0.00001770 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.02E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.5 secs

     total energy              =    -333.70473568 Ry
     Harris-Foulkes estimate   =    -333.70473827 Ry
     estimated scf accuracy    <       0.00001196 Ry

     iteration #  9     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.72E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.6 secs

     total energy              =    -333.70473409 Ry
     Harris-Foulkes estimate   =    -333.70473565 Ry
     estimated scf accuracy    <       0.00000432 Ry

     iteration # 10     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.82E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.7 secs

     total energy              =    -333.70473455 Ry
     Harris-Foulkes estimate   =    -333.70473448 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration # 11     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.66E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.8 secs

     total energy              =    -333.70473434 Ry
     Harris-Foulkes estimate   =    -333.70473429 Ry
     estimated scf accuracy    <          6.3E-09 Ry

     iteration # 12     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.43E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.0 secs

     total energy              =    -333.70473416 Ry
     Harris-Foulkes estimate   =    -333.70473414 Ry
     estimated scf accuracy    <          3.4E-09 Ry

     iteration # 13     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.61E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.1 secs

     total energy              =    -333.70473403 Ry
     Harris-Foulkes estimate   =    -333.70473402 Ry
     estimated scf accuracy    <          7.4E-11 Ry

     iteration # 14     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.68E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.2 secs

     total energy              =    -333.70473394 Ry
     Harris-Foulkes estimate   =    -333.70473393 Ry
     estimated scf accuracy    <          2.1E-11 Ry

     iteration # 15     ecut=    25.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.3 secs

     total energy              =    -333.70473387 Ry
     Harris-Foulkes estimate   =    -333.70473387 Ry
     estimated scf accuracy    <          8.7E-12 Ry

     iteration # 16     ecut=    25.00 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        3.5 secs

     total energy              =    -333.70473383 Ry
     Harris-Foulkes estimate   =    -333.70473382 Ry
     estimated scf accuracy    <          1.1E-12 Ry

     iteration # 17     ecut=    25.00 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        3.6 secs

     End of self-consistent calculation

          k = 0.2500 0.2500 0.2500 (   847 PWs)   bands (ev):

   -44.7169 -21.3445 -21.3438 -21.3433  -5.9779  -5.3823  -5.3756  -4.4765
    -4.4701  -4.3687  -4.2002  -4.1896   3.6050   6.7162   6.7183   7.5247
     7.7689   7.7697   9.7732   9.9290   9.9324  10.1485  13.9190  14.4125
    14.4137

     highest occupied, lowest unoccupied level (ev):    10.1485   13.9190

!    total energy              =    -333.70473379 Ry
     Harris-Foulkes estimate   =    -333.70473379 Ry
     estimated scf accuracy    <          7.2E-14 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -80.21385371 Ry
     hartree contribution      =      67.70833182 Ry
     xc contribution           =     -49.65656888 Ry
     ewald contribution        =    -271.54264303 Ry

     convergence has been achieved in  17 iterations

     Writing output data file pwscf.save

     init_run     :      1.48s CPU      1.49s WALL (       1 calls)
     electrons    :      1.89s CPU      1.92s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.03s CPU      0.03s WALL (       1 calls)
     potinit      :      0.03s CPU      0.03s WALL (       1 calls)
     realus       :      0.22s CPU      0.23s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.22s CPU      1.25s WALL (      17 calls)
     sum_band     :      0.33s CPU      0.34s WALL (      17 calls)
     v_of_rho     :      0.14s CPU      0.14s WALL (      18 calls)
     newd         :      0.07s CPU      0.06s WALL (      18 calls)
     mix_rho      :      0.09s CPU      0.09s WALL (      17 calls)

     Called by c_bands:
     init_us_2    :      0.04s CPU      0.03s WALL (      35 calls)
     cegterg      :      1.17s CPU      1.20s WALL (      17 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      17 calls)
     addusdens    :      0.04s CPU      0.06s WALL (      17 calls)

     Called by *egterg:
     h_psi        :      0.69s CPU      0.72s WALL (      64 calls)
     s_psi        :      0.10s CPU      0.10s WALL (      64 calls)
     g_psi        :      0.01s CPU      0.01s WALL (      46 calls)
     cdiaghg      :      0.13s CPU      0.11s WALL (      63 calls)

     Called by h_psi:
     h_psi:pot    :      0.68s CPU      0.72s WALL (      64 calls)
     h_psi:calbec :      0.11s CPU      0.12s WALL (      64 calls)
     vloc_psi     :      0.47s CPU      0.50s WALL (      64 calls)
     add_vuspsi   :      0.10s CPU      0.10s WALL (      64 calls)

     General routines
     calbec       :      0.18s CPU      0.17s WALL (      81 calls)
     fft          :      0.17s CPU      0.15s WALL (     122 calls)
     ffts         :      0.01s CPU      0.01s WALL (      35 calls)
     fftw         :      0.45s CPU      0.51s WALL (    2487 calls)
     interpolate  :      0.08s CPU      0.06s WALL (      35 calls)


     PWSCF        :     3.58s CPU         3.63s WALL


   This run was terminated on:  10: 3:23  12Jul2017            

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