
     Program PWSCF v.5.2.0 (svn rev. 11610M) starts on 23Jul2015 at 19: 5: 1 

     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

     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         313     121     43                 3719      941     181



     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.8049  a.u.
     unit-cell volume          =      78.7769 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        11.00
     number of Kohn-Sham states=           20
     kinetic-energy cutoff     =      20.0000  Ry
     charge density cutoff     =     200.0000  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)=   6.804868  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_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
        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=     4  Methfessel-Paxton smearing, width (Ry)=  0.0300
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0740741
        k(    2) = (  -0.3333333   0.3333333  -0.3333333), wk =   0.5925926
        k(    3) = (   0.0000000   0.6666667   0.0000000), wk =   0.4444444
        k(    4) = (   0.6666667  -0.0000000   0.6666667), wk =   0.8888889

     Dense  grid:     3719 G-vectors     FFT dimensions: (  24,  24,  24)

     Smooth grid:      941 G-vectors     FFT dimensions: (  15,  15,  15)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.04 Mb     (     129,   20)
        NL pseudopotentials             0.04 Mb     (     129,   18)
        Each V/rho on FFT grid          0.21 Mb     (   13824)
        Each G-vector array             0.03 Mb     (    3719)
        G-vector shells                 0.00 Mb     (      80)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.16 Mb     (     129,   80)
        Each subspace H/S matrix        0.10 Mb     (      80,   80)
        Each <psi_i|beta_j> matrix      0.01 Mb     (      18,   20)
        Arrays for rho mixing           1.69 Mb     (   13824,    8)

     Check: negative/imaginary core charge=   -0.000110    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.001154

     starting charge   10.99970, renormalised to   11.00000

     negative rho (up, down):  1.154E-03 0.000E+00
     Starting wfc are   13 randomized atomic wfcs +    7 random wfc

     total cpu time spent up to now is        0.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.8

     negative rho (up, down):  1.092E-03 0.000E+00

     total cpu time spent up to now is        1.0 secs

     total energy              =    -108.16299926 Ry
     Harris-Foulkes estimate   =    -108.36085926 Ry
     estimated scf accuracy    <       0.25991417 Ry

     iteration #  2     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.36E-03,  avg # of iterations =  2.2

     negative rho (up, down):  1.040E-03 0.000E+00

     total cpu time spent up to now is        1.1 secs

     total energy              =    -108.24071641 Ry
     Harris-Foulkes estimate   =    -108.41214498 Ry
     estimated scf accuracy    <       0.36643844 Ry

     iteration #  3     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.36E-03,  avg # of iterations =  1.2

     negative rho (up, down):  1.115E-03 0.000E+00

     total cpu time spent up to now is        1.2 secs

     total energy              =    -108.29634316 Ry
     Harris-Foulkes estimate   =    -108.29604276 Ry
     estimated scf accuracy    <       0.00029374 Ry

     iteration #  4     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.67E-06,  avg # of iterations =  2.8

     negative rho (up, down):  1.139E-03 0.000E+00

     total cpu time spent up to now is        1.2 secs

     total energy              =    -108.29650192 Ry
     Harris-Foulkes estimate   =    -108.29650204 Ry
     estimated scf accuracy    <       0.00010523 Ry

     iteration #  5     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.57E-07,  avg # of iterations =  1.0

     negative rho (up, down):  1.144E-03 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =    -108.29652772 Ry
     Harris-Foulkes estimate   =    -108.29652554 Ry
     estimated scf accuracy    <       0.00000240 Ry

     iteration #  6     ecut=    20.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.18E-08,  avg # of iterations =  1.0

     negative rho (up, down):  1.147E-03 0.000E+00

     total cpu time spent up to now is        1.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

     3.9209  10.0943  10.0943  10.0943  10.9113  10.9113  36.3292  38.9564
    38.9564  38.9564  42.9465  42.9465  42.9465  45.1162  50.2608  50.2608
    50.2608  55.2131  55.2131  61.1979

          k =-0.3333 0.3333-0.3333 (   117 PWs)   bands (ev):

     7.2830  10.1710  10.1721  10.1721  11.2186  11.2186  22.1641  35.5477
    36.1826  36.1826  41.1614  41.1614  44.0047  52.0321  52.0321  55.0975
    65.7137  66.9505  68.5311  68.5311

          k = 0.0000 0.6667 0.0000 (   129 PWs)   bands (ev):

     7.9491   9.0377  11.1473  11.1638  11.1638  11.3230  27.2616  28.5328
    28.5328  31.9271  34.5383  54.4490  54.4490  55.9067  57.3851  58.0799
    62.2558  62.2558  64.2107  68.7696

          k = 0.6667-0.0000 0.6667 (   116 PWs)   bands (ev):

     9.0900   9.2821   9.9939  10.8441  11.2940  16.6288  19.3912  22.0114
    30.2888  33.7001  47.6644  48.9135  48.9396  52.6967  54.2227  61.4173
    62.9656  67.7539  71.5644  73.2392

     the Fermi energy is    11.5335 ev

!    total energy              =    -108.29652830 Ry
     Harris-Foulkes estimate   =    -108.29652797 Ry
     estimated scf accuracy    <       0.00000018 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -19.25715985 Ry
     hartree contribution      =      25.47493665 Ry
     xc contribution           =     -32.99102906 Ry
     ewald contribution        =     -81.52521394 Ry
     smearing contrib. (-TS)   =       0.00193790 Ry

     convergence has been achieved in   6 iterations

     Writing output data file Cu.save

     init_run     :      0.62s CPU      0.63s WALL (       1 calls)
     electrons    :      0.47s CPU      0.49s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.25s CPU      0.25s WALL (       6 calls)
     sum_band     :      0.11s CPU      0.12s WALL (       6 calls)
     v_of_rho     :      0.06s CPU      0.07s WALL (       7 calls)
     newd         :      0.06s CPU      0.07s WALL (       7 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       6 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      52 calls)
     cegterg      :      0.24s CPU      0.24s WALL (      24 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      24 calls)
     addusdens    :      0.07s CPU      0.08s WALL (       6 calls)

     Called by *egterg:
     h_psi        :      0.11s CPU      0.12s WALL (      80 calls)
     s_psi        :      0.01s CPU      0.01s WALL (      80 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      52 calls)
     cdiaghg      :      0.08s CPU      0.08s WALL (      76 calls)

     Called by h_psi:
     add_vuspsi   :      0.01s CPU      0.01s WALL (      80 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (     104 calls)
     fft          :      0.03s CPU      0.03s WALL (     108 calls)
     ffts         :      0.00s CPU      0.00s WALL (      13 calls)
     fftw         :      0.08s CPU      0.08s WALL (    2944 calls)
     interpolate  :      0.00s CPU      0.00s WALL (      13 calls)
     davcio       :      0.00s CPU      0.00s WALL (       4 calls)

     Parallel routines
     fft_scatter  :      0.01s CPU      0.01s WALL (    3065 calls)

     PWSCF        :     1.25s CPU         1.40s WALL


   This run was terminated on:  19: 5: 2  23Jul2015            

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