
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:13: 0 

     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 paw-atom_tqr.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

     gamma-point specific algorithms are used

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2335    2335    583                74249    74249    9377



     bravais-lattice index     =            2
     lattice parameter (alat)  =      26.0000  a.u.
     unit-cell volume          =    4394.0000 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        11.00
     number of Kohn-Sham states=            9
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     100.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)

     celldm(1)=  26.000000  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) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PseudoPot. # 1 for Cu read from file:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/Cu.pbe-kjpaw.UPF
     MD5 check sum: 92cd914fcb04cfd737edc2091ad11b5d
     Pseudo is Projector augmented-wave + core cor, Zval = 11.0
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Shape of augmentation charge: BESSEL
     Using radial grid of 1199 points,  6 beta functions with: 
                l(1) =   2
                l(2) =   2
                l(3) =   0
                l(4) =   0
                l(5) =   1
                l(6) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Cu            11.00     1.00000     Cu( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Cu  tau(   1) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:    37125 G-vectors     FFT dimensions: (  60,  60,  60)
     Real space treatment of Q(r)

     Occupations read from input 

        2.0000   2.0000   2.0000   2.0000   2.0000   1.0000   0.0000   0.0000
        0.0000

     Estimated max dynamical RAM per process >      47.16 MB

     Check: negative/imaginary core charge=   -0.000001    0.000000

     Initializing real-space augmentation for DENSE grid

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.011950

     starting charge   10.99972, renormalised to   11.00000

     negative rho (up, down):  1.195E-02 0.000E+00
     Starting wfc are    9 randomized atomic wfcs

     total cpu time spent up to now is        2.4 secs

     per-process dynamical memory:    31.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

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

     Davidson diagonalization with overlap
     ethr =  3.05E-07,  avg # of iterations =  5.0

     negative rho (up, down):  1.111E-02 0.000E+00

     total cpu time spent up to now is        3.5 secs

     total energy              =    -212.94097251 Ry
     Harris-Foulkes estimate   =    -212.94296452 Ry
     estimated scf accuracy    <       0.00040629 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.69E-06,  avg # of iterations =  4.0

     negative rho (up, down):  1.094E-02 0.000E+00

     total cpu time spent up to now is        4.4 secs

     total energy              =    -212.94178193 Ry
     Harris-Foulkes estimate   =    -212.94315767 Ry
     estimated scf accuracy    <       0.00233226 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.69E-06,  avg # of iterations =  3.0

     negative rho (up, down):  1.073E-02 0.000E+00

     total cpu time spent up to now is        5.2 secs

     total energy              =    -212.94203712 Ry
     Harris-Foulkes estimate   =    -212.94217360 Ry
     estimated scf accuracy    <       0.00024359 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-06,  avg # of iterations =  2.0

     negative rho (up, down):  1.071E-02 0.000E+00

     total cpu time spent up to now is        5.9 secs

     total energy              =    -212.94205860 Ry
     Harris-Foulkes estimate   =    -212.94206698 Ry
     estimated scf accuracy    <       0.00001334 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-07,  avg # of iterations =  3.0

     negative rho (up, down):  1.073E-02 0.000E+00

     total cpu time spent up to now is        6.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  4689 PWs)   bands (ev):

    -4.6469  -4.6469  -4.6469  -4.6461  -4.6461  -4.2663  -0.2040  -0.2038
    -0.2037

     highest occupied, lowest unoccupied level (ev):    -4.2663   -0.2040

!    total energy              =    -212.94206133 Ry
     Harris-Foulkes estimate   =    -212.94206145 Ry
     estimated scf accuracy    <       0.00000016 Ry

     total all-electron energy =     -3309.699079 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -135.98827265 Ry
     hartree contribution      =      59.88860036 Ry
     xc contribution           =     -19.39965368 Ry
     ewald contribution        =     -21.33724282 Ry
     one-center paw contrib.   =     -96.10549254 Ry

     convergence has been achieved in   5 iterations

     Writing output data file pwscf.save

     init_run     :      2.01s CPU      2.04s WALL (       1 calls)
     electrons    :      4.19s CPU      4.21s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.06s CPU      0.07s WALL (       1 calls)
     potinit      :      0.52s CPU      0.53s WALL (       1 calls)
     realus       :      0.03s CPU      0.03s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.35s CPU      1.35s WALL (       6 calls)
     sum_band     :      0.31s CPU      0.31s WALL (       6 calls)
     v_of_rho     :      1.28s CPU      1.30s WALL (       6 calls)
     newd         :      0.01s CPU      0.01s WALL (       6 calls)
     PAW_pot      :      1.64s CPU      1.65s WALL (       6 calls)
     mix_rho      :      0.06s CPU      0.06s WALL (       6 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.04s WALL (      13 calls)
     regterg      :      1.30s CPU      1.31s WALL (       6 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (       6 calls)
     addusdens    :      0.01s CPU      0.01s WALL (       6 calls)

     Called by *egterg:
     h_psi        :      1.17s CPU      1.16s WALL (      26 calls)
     s_psi        :      0.03s CPU      0.03s WALL (      26 calls)
     g_psi        :      0.01s CPU      0.01s WALL (      19 calls)
     rdiaghg      :      0.01s CPU      0.00s WALL (      24 calls)

     Called by h_psi:
     h_psi:pot    :      1.16s CPU      1.16s WALL (      26 calls)
     h_psi:calbec :      0.04s CPU      0.05s WALL (      26 calls)
     vloc_psi     :      1.10s CPU      1.09s WALL (      26 calls)
     add_vuspsi   :      0.03s CPU      0.03s WALL (      26 calls)

     General routines
     calbec       :      0.04s CPU      0.06s WALL (      32 calls)
     fft          :      0.48s CPU      0.48s WALL (      68 calls)
     fftw         :      1.08s CPU      1.08s WALL (     248 calls)


     PWSCF        :     6.69s CPU         6.74s WALL


   This run was terminated on:  10:13: 7  12Jul2017            

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