     Program PWSCF v.5.2.0 starts on 14Mar2016 at 18:22:53 

     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
     Reading input from 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
               file 27-Co.GGA.fhi.UPF: wavefunction(s)  4f renormalized

     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       11369   11369   2845               911913   911913  113801
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =      18.8973  a.u.
     unit-cell volume          =    6748.3346 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =         9.00
     number of Kohn-Sham states=            9
     kinetic-energy cutoff     =     100.0000  Ry
     charge density cutoff     =     400.0000  Ry
     convergence threshold     =      1.0E-07
     mixing beta               =       0.7000
     number of iterations used =            8  local-TF  mixing
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)

     celldm(1)=  18.897261  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 Co read from file:
     ./27-Co.GGA.fhi.UPF
     MD5 check sum: b643914e6e519963d3d1c26a5adfafa4
     Pseudo is Norm-conserving, Zval =  9.0
     Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
     Using radial grid of  523 points,  3 beta functions with: 
                l(1) =   0
                l(2) =   2
                l(3) =   3

     atomic species   valence    mass     pseudopotential
        Co             9.00    58.93300     Co( 1.00)


     Simplified LDA+U calculation (l_max = 2) with parameters (eV):
     atomic species    L          U    alpha       J0     beta
        Co             2     3.3000   0.0000   0.0000   0.0000



     48 Sym. Ops., with inversion, found



   Cartesian axes

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

     number of k points=     1  Methfessel-Paxton smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:   911913 G-vectors     FFT dimensions: ( 125, 125, 125)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions        15.63 Mb     (  113801,    9)
        Atomic Hubbard wavefuncts       8.68 Mb     (  113801,    5)
        NL pseudopotentials            22.57 Mb     (  113801,   13)
        Each V/rho on FFT grid         29.80 Mb     ( 1953125)
        Each G-vector array             6.96 Mb     (  911913)
        G-vector shells                 0.02 Mb     (    3018)
     Largest temporary arrays     est. size (Mb)     dimensions
        Each subspace H/S matrix        0.00 Mb     (       9,    9)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      13,    9)
        Arrays for rho mixing         238.42 Mb     ( 1953125,    8)

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.001220

     starting charge    8.99976, renormalised to    9.00000

     negative rho (up, down):  1.220E-03 0.000E+00
     Number of +U iterations with fixed ns =  0
     Starting occupations:
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  3.30000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.00000
    eigenvalues: 
  0.700  0.700  0.700  0.700  0.700
    eigenvectors:
  1.000  0.000  0.000  0.000  0.000
  0.000  1.000  0.000  0.000  0.000
  0.000  0.000  1.000  0.000  0.000
  0.000  0.000  0.000  1.000  0.000
  0.000  0.000  0.000  0.000  1.000
    occupations:
  0.700  0.000  0.000  0.000  0.000
  0.000  0.700  0.000  0.000  0.000
  0.000  0.000  0.700  0.000  0.000
  0.000  0.000  0.000  0.700  0.000
  0.000  0.000  0.000  0.000  0.700
N of occupied +U levels =    7.000000
 --- exit write_ns ---
 Atomic wfc used for LDA+U Projector are NOT orthogonalized
     Starting wfc are   16 randomized atomic wfcs

     total cpu time spent up to now is        7.5 secs

     per-process dynamical memory:   408.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.00E-02,  avg # of iterations =  2.3
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  3.30000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   8.99995
    eigenvalues: 
  0.900  0.900  0.900  0.900  0.900
    eigenvectors:
  0.000  0.000  0.000  0.028  0.972
  0.145  0.225  0.631  0.000  0.000
  0.323  0.311  0.366  0.000  0.000
  0.000  0.000  0.000  0.972  0.028
  0.533  0.464  0.003  0.000  0.000
    occupations:
  0.900 -0.000 -0.000  0.000  0.000
 -0.000  0.900 -0.000  0.000  0.000
 -0.000 -0.000  0.900  0.000  0.000
  0.000  0.000  0.000  0.900 -0.000
  0.000  0.000  0.000 -0.000  0.900
N of occupied +U levels =    8.999950
 --- exit write_ns ---

     negative rho (up, down):  2.027E-04 0.000E+00

     total cpu time spent up to now is      222.7 secs

     total energy              =     -52.27140657 Ry
     Harris-Foulkes estimate   =     -52.69109730 Ry
     estimated scf accuracy    <       1.20336506 Ry

     iteration #  2     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.00E-02,  avg # of iterations =  3.0

     negative rho (up, down):  2.024E-05 0.000E+00

     total cpu time spent up to now is      242.6 secs

     total energy              =     -52.24400783 Ry
     Harris-Foulkes estimate   =     -52.35180050 Ry
     estimated scf accuracy    <       0.22298525 Ry

     iteration #  3     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  2.48E-03,  avg # of iterations =  3.6

     negative rho (up, down):  3.636E-06 0.000E+00

     total cpu time spent up to now is      262.4 secs

     total energy              =     -52.22538409 Ry
     Harris-Foulkes estimate   =     -52.55843400 Ry
     estimated scf accuracy    <       1.38549545 Ry

     iteration #  4     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  2.48E-03,  avg # of iterations =  3.6

     negative rho (up, down):  9.795E-07 0.000E+00

     total cpu time spent up to now is      279.3 secs

     total energy              =     -52.37184600 Ry
     Harris-Foulkes estimate   =     -52.37769364 Ry
     estimated scf accuracy    <       0.29264822 Ry

     iteration #  5     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  2.48E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is      295.3 secs

     total energy              =     -52.34078674 Ry
     Harris-Foulkes estimate   =     -52.37340603 Ry
     estimated scf accuracy    <       0.27420841 Ry

     iteration #  6     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  2.48E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is      312.2 secs

     total energy              =     -52.41984220 Ry
     Harris-Foulkes estimate   =     -52.39285620 Ry
     estimated scf accuracy    <       0.53118395 Ry

     iteration #  7     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  2.48E-03,  avg # of iterations =  3.0

     negative rho (up, down):  3.307E-07 0.000E+00

     total cpu time spent up to now is      410.7 secs

     total energy              =     -52.39017615 Ry
     Harris-Foulkes estimate   =     -52.42003145 Ry
     estimated scf accuracy    <       0.45746843 Ry

     iteration #  8     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  2.48E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is      431.2 secs

     total energy              =     -52.37917455 Ry
     Harris-Foulkes estimate   =     -52.39118993 Ry
     estimated scf accuracy    <       0.39930272 Ry

     iteration #  9     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  2.48E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is      455.7 secs

     total energy              =     -52.36617291 Ry
     Harris-Foulkes estimate   =     -52.38049594 Ry
     estimated scf accuracy    <       0.14946686 Ry

     iteration # 10     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.66E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is      482.6 secs

     total energy              =     -52.38437499 Ry
     Harris-Foulkes estimate   =     -52.39187005 Ry
     estimated scf accuracy    <       0.42560836 Ry

     iteration # 11     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.66E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is      511.4 secs

     total energy              =     -52.38758003 Ry
     Harris-Foulkes estimate   =     -52.38469653 Ry
     estimated scf accuracy    <       0.33095051 Ry

     iteration # 12     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.66E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is      534.5 secs

     total energy              =     -52.35311836 Ry
     Harris-Foulkes estimate   =     -52.38778086 Ry
     estimated scf accuracy    <       0.41468901 Ry

     iteration # 13     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.66E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is      562.6 secs

     total energy              =     -52.37846513 Ry
     Harris-Foulkes estimate   =     -52.39428140 Ry
     estimated scf accuracy    <       0.39825909 Ry

     iteration # 14     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.66E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is      586.8 secs

     total energy              =     -52.37156563 Ry
     Harris-Foulkes estimate   =     -52.38011385 Ry
     estimated scf accuracy    <       0.09630989 Ry

     iteration # 15     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.07E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is      613.7 secs

     total energy              =     -52.37503873 Ry
     Harris-Foulkes estimate   =     -52.38683982 Ry
     estimated scf accuracy    <       0.39794810 Ry

     iteration # 16     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.07E-03,  avg # of iterations =  3.0

     negative rho (up, down):  1.157E-06 0.000E+00

     total cpu time spent up to now is      777.0 secs

     total energy              =     -52.37929719 Ry
     Harris-Foulkes estimate   =     -52.37911398 Ry
     estimated scf accuracy    <       0.00819378 Ry

     iteration # 17     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  9.10E-05,  avg # of iterations =  3.0

     negative rho (up, down):  2.163E-05 0.000E+00

     total cpu time spent up to now is     1507.1 secs

     total energy              =     -52.37997774 Ry
     Harris-Foulkes estimate   =     -52.37939180 Ry
     estimated scf accuracy    <       0.02694928 Ry

     iteration # 18     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  9.10E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is     1718.7 secs

     total energy              =     -52.37904654 Ry
     Harris-Foulkes estimate   =     -52.38020808 Ry
     estimated scf accuracy    <       0.08783462 Ry

     iteration # 19     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  9.10E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is     1868.6 secs

     total energy              =     -52.37919887 Ry
     Harris-Foulkes estimate   =     -52.37933570 Ry
     estimated scf accuracy    <       0.02101162 Ry

     iteration # 20     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  9.10E-05,  avg # of iterations =  3.0

     negative rho (up, down):  3.719E-06 0.000E+00

     total cpu time spent up to now is     2032.5 secs

     total energy              =     -52.37895076 Ry
     Harris-Foulkes estimate   =     -52.37921731 Ry
     estimated scf accuracy    <       0.01142622 Ry

     iteration # 21     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  9.10E-05,  avg # of iterations =  3.0

     negative rho (up, down):  1.534E-07 0.000E+00

     total cpu time spent up to now is     2197.9 secs

     total energy              =     -52.37911089 Ry
     Harris-Foulkes estimate   =     -52.37908012 Ry
     estimated scf accuracy    <       0.00000806 Ry

     iteration # 22     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  8.96E-08,  avg # of iterations =  4.3

     total cpu time spent up to now is     2254.9 secs

     total energy              =     -52.37814004 Ry
     Harris-Foulkes estimate   =     -52.37980259 Ry
     estimated scf accuracy    <       0.05770246 Ry

     iteration # 23     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  8.96E-08,  avg # of iterations =  4.3

     total cpu time spent up to now is     2302.3 secs

     total energy              =     -52.37907866 Ry
     Harris-Foulkes estimate   =     -52.37910449 Ry
     estimated scf accuracy    <       0.00195703 Ry

     iteration # 24     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  8.96E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is     2355.6 secs

     total energy              =     -52.37907625 Ry
     Harris-Foulkes estimate   =     -52.37908572 Ry
     estimated scf accuracy    <       0.00039710 Ry

     iteration # 25     ecut=   100.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  8.96E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is     2362.0 secs

     End of self-consistent calculation
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  3.30000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   7.92985
    eigenvalues: 
  0.658  0.658  0.658  0.995  0.995
    eigenvectors:
  0.000  0.000  0.000  0.025  0.975
  0.158  0.428  0.414  0.000  0.000
  0.281  0.167  0.552  0.000  0.000
  0.000  0.000  0.000  0.975  0.025
  0.561  0.405  0.034  0.000  0.000
    occupations:
  0.995 -0.000 -0.000  0.000  0.000
 -0.000  0.658 -0.000  0.000  0.000
 -0.000 -0.000  0.658  0.000  0.000
  0.000  0.000  0.000  0.995 -0.000
  0.000  0.000  0.000 -0.000  0.658
N of occupied +U levels =    7.929847
 --- exit write_ns ---

          k = 0.0000 0.0000 0.0000 (113801 PWs)   bands (ev):

    -5.5321  -5.5321  -4.1792  -4.1792  -4.1792  -4.1545  -0.5087  -0.5087
    -0.5087

     the Fermi energy is    -4.1525 ev

!    total energy              =     -52.37908106 Ry
     Harris-Foulkes estimate   =     -52.37908108 Ry
     estimated scf accuracy    <       0.00000001 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -71.18581803 Ry
     hartree contribution      =      40.75087348 Ry
     xc contribution           =      -9.93819007 Ry
     ewald contribution        =     -12.16160860 Ry
     Hubbard energy            =       0.16599739 Ry
     smearing contrib. (-TS)   =      -0.01033523 Ry

     convergence has been achieved in  25 iterations
     Etot:    -52.37908106 Ry from PWscf vs    -52.54507845 Ry from pw2casino!

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine pw2casino (1):
     Mismatch in computed energy
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...