
     Program PWSCF v.5.2.0 (svn rev. 11610M) starts on 23Jul2015 at 19: 5: 3 

     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

     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
     WARNING: atomic wfc #  6 for atom type 1 has zero norm
     WARNING: atomic wfc #  7 for atom type 1 has zero norm
     WARNING: atomic wfc #  6 for atom type 2 has zero norm
     WARNING: atomic wfc #  7 for atom type 2 has zero norm

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2869    1159    295               101549    25821    3215



     bravais-lattice index     =            2
     lattice parameter (alat)  =      20.4146  a.u.
     unit-cell volume          =    2126.9774 (a.u.)^3
     number of atoms/cell      =           27
     number of atomic types    =            2
     number of electrons       =       297.00
     number of Kohn-Sham states=          179
     kinetic-energy cutoff     =      20.0000  Ry
     charge density cutoff     =     200.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)

     celldm(1)=  20.414604  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:
     /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Cu_halfh_US_PBE_3pj.UPF
     MD5 check sum: 8d1ade244524d2e9e9002c5f39bae375
     Pseudo is Ultrasoft + core correction, Zval = 11.5
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1199 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 0 coefficients 


     PseudoPot. # 2 for Cu read from file:
     /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Cu_US_PBE_3pj_lowE.UPF
     MD5 check sum: 12d8352882989a2866661a2a32bec440
     Pseudo is Ultrasoft + core correction, Zval = 11.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1199 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 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Cuh           11.50     1.00000     Cu( 1.00)
        Cu            11.00     1.00000     Cu( 1.00)

     48 Sym. Ops., with inversion, found (44 have fractional translation)



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Cu  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Cuh tau(   2) = (  -0.1666667   0.0000000   0.1666667  )
         3           Cu  tau(   3) = (  -0.1666667   0.1666667   0.0000000  )
         4           Cu  tau(   4) = (   0.0000000   0.1666667   0.1666667  )
         5           Cu  tau(   5) = (  -0.3333333   0.1666667   0.1666667  )
         6           Cu  tau(   6) = (  -0.1666667   0.3333333   0.1666667  )
         7           Cu  tau(   7) = (  -0.1666667   0.1666667   0.3333333  )
         8           Cu  tau(   8) = (  -0.3333333   0.0000000   0.3333333  )
         9           Cu  tau(   9) = (   0.0000000   0.3333333   0.3333333  )
        10           Cu  tau(  10) = (  -0.3333333   0.3333333   0.0000000  )
        11           Cu  tau(  11) = (  -0.6666667   0.6666667   0.6666667  )
        12           Cu  tau(  12) = (  -0.5000000   0.5000000   0.6666667  )
        13           Cu  tau(  13) = (  -0.6666667   0.5000000   0.5000000  )
        14           Cu  tau(  14) = (  -0.5000000   0.6666667   0.5000000  )
        15           Cu  tau(  15) = (  -0.3333333   0.6666667   0.3333333  )
        16           Cu  tau(  16) = (  -0.3333333   0.5000000   0.5000000  )
        17           Cu  tau(  17) = (  -0.3333333   0.3333333   0.6666667  )
        18           Cu  tau(  18) = (  -0.5000000   0.3333333   0.5000000  )
        19           Cu  tau(  19) = (  -0.6666667   0.3333333   0.3333333  )
        20           Cu  tau(  20) = (  -0.5000000   0.5000000   0.3333333  )
        21           Cu  tau(  21) = (  -0.1666667   0.3333333   0.5000000  )
        22           Cu  tau(  22) = (  -0.3333333   0.1666667   0.5000000  )
        23           Cu  tau(  23) = (  -0.5000000   0.1666667   0.3333333  )
        24           Cu  tau(  24) = (  -0.5000000   0.3333333   0.1666667  )
        25           Cu  tau(  25) = (  -0.3333333   0.5000000   0.1666667  )
        26           Cu  tau(  26) = (  -0.1666667   0.5000000   0.3333333  )
        27           Cu  tau(  27) = (  -0.3333333   0.3333333   0.3333333  )

     number of k points=     1  Methfessel-Paxton smearing, width (Ry)=  0.0300
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:   101549 G-vectors     FFT dimensions: (  72,  72,  72)

     Smooth grid:    25821 G-vectors     FFT dimensions: (  45,  45,  45)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         8.78 Mb     (    3215,  179)
        NL pseudopotentials            23.84 Mb     (    3215,  486)
        Each V/rho on FFT grid          5.70 Mb     (  373248)
        Each G-vector array             0.77 Mb     (  101549)
        G-vector shells                 0.01 Mb     (     705)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        35.12 Mb     (    3215,  716)
        Each subspace H/S matrix        7.82 Mb     (     716,  716)
        Each <psi_i|beta_j> matrix      1.33 Mb     (     486,  179)
        Arrays for rho mixing          45.56 Mb     (  373248,    8)

     Check: negative/imaginary core charge=   -0.000111    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.033396

     starting charge  296.99214, renormalised to  297.00000

     negative rho (up, down):  3.340E-02 0.000E+00
     Starting wfc are  351 randomized atomic wfcs

     total cpu time spent up to now is       12.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  3.271E-02 0.000E+00

     total cpu time spent up to now is       26.2 secs

     total energy              =   -2936.85118658 Ry
     Harris-Foulkes estimate   =   -2940.31259323 Ry
     estimated scf accuracy    <       7.97635704 Ry

     iteration #  2     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.69E-03,  avg # of iterations =  2.0

     negative rho (up, down):  3.284E-02 0.000E+00

     total cpu time spent up to now is       40.5 secs

     total energy              =   -2937.91208067 Ry
     Harris-Foulkes estimate   =   -2939.04984262 Ry
     estimated scf accuracy    <       3.27882737 Ry

     iteration #  3     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.10E-03,  avg # of iterations =  2.0

     negative rho (up, down):  3.290E-02 0.000E+00

     total cpu time spent up to now is       53.4 secs

     total energy              =   -2938.40533716 Ry
     Harris-Foulkes estimate   =   -2938.73106733 Ry
     estimated scf accuracy    <       1.46638843 Ry

     iteration #  4     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.94E-04,  avg # of iterations =  1.0

     negative rho (up, down):  3.293E-02 0.000E+00

     total cpu time spent up to now is       65.7 secs

     total energy              =   -2938.50100596 Ry
     Harris-Foulkes estimate   =   -2938.58248126 Ry
     estimated scf accuracy    <       0.87445778 Ry

     iteration #  5     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.94E-04,  avg # of iterations =  1.0

     negative rho (up, down):  3.300E-02 0.000E+00

     total cpu time spent up to now is       78.1 secs

     total energy              =   -2938.48904369 Ry
     Harris-Foulkes estimate   =   -2938.52794122 Ry
     estimated scf accuracy    <       0.20768244 Ry

     iteration #  6     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.99E-05,  avg # of iterations =  1.0

     negative rho (up, down):  3.305E-02 0.000E+00

     total cpu time spent up to now is       90.5 secs

     total energy              =   -2938.46676013 Ry
     Harris-Foulkes estimate   =   -2938.55441866 Ry
     estimated scf accuracy    <       0.69846435 Ry

     iteration #  7     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.99E-05,  avg # of iterations =  1.0

     negative rho (up, down):  3.308E-02 0.000E+00

     total cpu time spent up to now is      102.9 secs

     total energy              =   -2938.50835688 Ry
     Harris-Foulkes estimate   =   -2938.53185938 Ry
     estimated scf accuracy    <       0.36991497 Ry

     iteration #  8     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.99E-05,  avg # of iterations =  1.0

     negative rho (up, down):  3.310E-02 0.000E+00

     total cpu time spent up to now is      115.3 secs

     total energy              =   -2938.51877721 Ry
     Harris-Foulkes estimate   =   -2938.52079387 Ry
     estimated scf accuracy    <       0.02302720 Ry

     iteration #  9     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.75E-06,  avg # of iterations =  1.0

     negative rho (up, down):  3.312E-02 0.000E+00

     total cpu time spent up to now is      127.6 secs

     total energy              =   -2938.51897877 Ry
     Harris-Foulkes estimate   =   -2938.52102501 Ry
     estimated scf accuracy    <       0.03581805 Ry

     iteration # 10     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.75E-06,  avg # of iterations =  5.0

     negative rho (up, down):  3.313E-02 0.000E+00

     total cpu time spent up to now is      141.1 secs

     total energy              =   -2938.51991009 Ry
     Harris-Foulkes estimate   =   -2938.51994986 Ry
     estimated scf accuracy    <       0.00080193 Ry

     iteration # 11     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.70E-07,  avg # of iterations =  1.0

     negative rho (up, down):  3.314E-02 0.000E+00

     total cpu time spent up to now is      153.6 secs

     total energy              =   -2938.51991985 Ry
     Harris-Foulkes estimate   =   -2938.51993950 Ry
     estimated scf accuracy    <       0.00033151 Ry

     iteration # 12     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.12E-07,  avg # of iterations =  1.0

     negative rho (up, down):  3.314E-02 0.000E+00

     total cpu time spent up to now is      166.2 secs

     total energy              =   -2938.51993941 Ry
     Harris-Foulkes estimate   =   -2938.51993715 Ry
     estimated scf accuracy    <       0.00003203 Ry

     iteration # 13     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.08E-08,  avg # of iterations =  1.0

     negative rho (up, down):  3.315E-02 0.000E+00

     total cpu time spent up to now is      178.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3215 PWs)   bands (ev):

     3.9362   7.1595   7.2008   7.2008   7.2008   7.3037   7.3037   7.3037
     7.3500   7.6030   7.6030   7.9484   7.9841   7.9841   7.9841   8.1377
     8.1377   8.1377   8.4780   8.4780   9.0690   9.0755   9.0755   9.0945
     9.0945   9.0945   9.1114   9.1196   9.1196   9.1196   9.1251   9.1251
     9.1251   9.1822   9.1822   9.2893   9.2893   9.2893   9.3029   9.3029
     9.3029   9.3230   9.3271   9.3271   9.3271   9.5989   9.5989   9.5989
     9.8011   9.8011  10.0029  10.0029  10.0029  10.0261  10.0294  10.0294
    10.0294  10.0331  10.0331  10.0857  10.0857  10.0857  10.1521  10.1521
    10.1521  10.1814  10.1814  10.1814  10.1958  10.1964  10.2024  10.2024
    10.2024  10.2045  10.2045  10.2045  10.2066  10.2066  10.2066  10.2074
    10.2074  10.2168  10.2168  10.2168  10.5081  10.5081  10.8701  10.8718
    10.8718  10.8718  10.8730  10.8730  10.8730  10.8745  10.8745  10.8745
    10.8802  10.8802  10.8802  10.9295  10.9295  11.1034  11.1034  11.1557
    11.1618  11.1618  11.1618  11.1921  11.1921  11.1921  11.1947  11.1947
    11.1947  11.1953  11.1953  11.1953  11.2108  11.2108  11.2234  11.2234
    11.2234  11.2439  11.2439  11.2439  11.2498  11.2498  11.2498  11.2509
    11.2509  11.2509  11.2527  11.2527  11.2953  11.2953  11.2953  11.3211
    11.3211  11.3233  11.3233  11.3235  11.3235  11.3235  11.3236  11.3236
    11.3236  11.3259  11.3489  11.3556  11.3556  11.3556  16.6019  16.6149
    16.6149  16.6149  16.6699  16.6699  16.6699  16.6959  16.6959  16.6993
    16.6993  16.6993  19.3379  19.3379  19.3379  19.4386  19.4386  19.4386
    19.4406  19.4514  19.4514  19.5507  19.5507  19.5507  21.8134  22.0366
    22.0437  22.0437  22.0439

     the Fermi energy is    11.5554 ev

!    total energy              =   -2938.51994625 Ry
     Harris-Foulkes estimate   =   -2938.51994044 Ry
     estimated scf accuracy    <       0.00000078 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -532.18460022 Ry
     hartree contribution      =     694.31158282 Ry
     xc contribution           =    -892.04850066 Ry
     ewald contribution        =   -2208.64830466 Ry
     smearing contrib. (-TS)   =       0.04987648 Ry

     convergence has been achieved in  13 iterations

     Writing output data file Cu_halfh.save

     init_run     :     12.01s CPU     12.31s WALL (       1 calls)
     electrons    :    159.53s CPU    165.99s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      7.37s CPU      7.40s WALL (       1 calls)
     potinit      :      0.35s CPU      0.38s WALL (       1 calls)

     Called by electrons:
     c_bands      :    104.25s CPU    104.88s WALL (      13 calls)
     sum_band     :     33.86s CPU     36.52s WALL (      13 calls)
     v_of_rho     :      3.87s CPU      4.20s WALL (      14 calls)
     newd         :     18.50s CPU     21.37s WALL (      14 calls)
     mix_rho      :      0.39s CPU      0.55s WALL (      13 calls)

     Called by c_bands:
     init_us_2    :      0.21s CPU      0.22s WALL (      27 calls)
     cegterg      :    102.32s CPU    102.95s WALL (      13 calls)

     Called by sum_band:
     sum_band:bec :      0.05s CPU      0.05s WALL (      13 calls)
     addusdens    :     20.07s CPU     22.63s WALL (      13 calls)

     Called by *egterg:
     h_psi        :     52.04s CPU     52.15s WALL (      34 calls)
     s_psi        :     17.21s CPU     17.23s WALL (      34 calls)
     g_psi        :      0.15s CPU      0.15s WALL (      20 calls)
     cdiaghg      :      6.05s CPU      6.06s WALL (      33 calls)

     Called by h_psi:
     add_vuspsi   :     17.21s CPU     17.24s WALL (      34 calls)

     General routines
     calbec       :     27.24s CPU     27.29s WALL (      47 calls)
     fft          :      2.22s CPU      2.45s WALL (     220 calls)
     ffts         :      0.06s CPU      0.06s WALL (      27 calls)
     fftw         :     14.93s CPU     14.97s WALL (   12575 calls)
     interpolate  :      0.37s CPU      0.45s WALL (      27 calls)
     davcio       :      0.02s CPU      0.03s WALL (       1 calls)

     Parallel routines
     fft_scatter  :      1.46s CPU      1.47s WALL (   12822 calls)

     PWSCF        :  2m51.87s CPU     2m58.83s WALL


   This run was terminated on:  19: 8: 1  23Jul2015            

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