
     Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23:17:33 

     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 & OpenMP), running on       8 processor cores
     Number of MPI processes:                 4
     Threads/MPI process:                     2
     R & G space division:  proc/nbgrp/npool/nimage =       4
     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

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


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          63      63     22                 4920     4920    1053
     Max          64      64     23                 4924     4924    1065
     Sum         255     255     91                19689    19689    4231



     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.0000  a.u.
     unit-cell volume          =     675.0316 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         7.98
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      36.0000  Ry
     charge density cutoff     =     144.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
     nstep                     =           50


     Effective Screening Medium Method
     =================================
     Boundary Conditions: Vacuum-Slab-Metal
     grid points for fit at edges     =        4 


     celldm(1)=   4.999998  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) = (  -0.450000   0.893029   0.000000 )  
               a(3) = (   0.000000   0.000000   6.047126 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.503903 -0.000000 )  
               b(2) = (  0.000000  1.119784  0.000000 )  
               b(3) = (  0.000000 -0.000000  0.165368 )  


     PseudoPot. # 1 for C  read from file:
     /Users/otani/ESPRESSO/qe-6.1_stress/pseudo/C.pz-van_ak.UPF
     MD5 check sum: d40b4001ce20bbb1180eafeb54b8064c
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  721 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
        C              4.00    12.01070     C ( 1.00)

      2 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           C   tau(   2) = (   0.0000000   0.5773503   0.0000000  )

     number of k points=    74  Methfessel-Paxton smearing, width (Ry)=  0.0300
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0138889
        k(    2) = (   0.0000000   0.0933154   0.0000000), wk =   0.0277778
        k(    3) = (   0.0000000   0.1866307   0.0000000), wk =   0.0277778
        k(    4) = (   0.0000000   0.2799461   0.0000000), wk =   0.0277778
        k(    5) = (   0.0000000   0.3732615   0.0000000), wk =   0.0277778
        k(    6) = (   0.0000000   0.4665769   0.0000000), wk =   0.0277778
        k(    7) = (   0.0000000  -0.5598922   0.0000000), wk =   0.0138889
        k(    8) = (   0.0833333   0.0419919   0.0000000), wk =   0.0277778
        k(    9) = (   0.0833333   0.1353073   0.0000000), wk =   0.0277778
        k(   10) = (   0.0833333   0.2286227   0.0000000), wk =   0.0277778
        k(   11) = (   0.0833333   0.3219380   0.0000000), wk =   0.0277778
        k(   12) = (   0.0833333   0.4152534   0.0000000), wk =   0.0277778
        k(   13) = (   0.0833333   0.5085688   0.0000000), wk =   0.0277778
        k(   14) = (   0.0833333  -0.5179003   0.0000000), wk =   0.0277778
        k(   15) = (   0.0833333  -0.4245849   0.0000000), wk =   0.0277778
        k(   16) = (   0.0833333  -0.3312696   0.0000000), wk =   0.0277778
        k(   17) = (   0.0833333  -0.2379542   0.0000000), wk =   0.0277778
        k(   18) = (   0.0833333  -0.1446388   0.0000000), wk =   0.0277778
        k(   19) = (   0.0833333  -0.0513235   0.0000000), wk =   0.0277778
        k(   20) = (   0.1666667   0.0839838   0.0000000), wk =   0.0277778
        k(   21) = (   0.1666667   0.1772992   0.0000000), wk =   0.0277778
        k(   22) = (   0.1666667   0.2706146   0.0000000), wk =   0.0277778
        k(   23) = (   0.1666667   0.3639300   0.0000000), wk =   0.0277778
        k(   24) = (   0.1666667   0.4572453   0.0000000), wk =   0.0277778
        k(   25) = (   0.1666667   0.5505607   0.0000000), wk =   0.0277778
        k(   26) = (   0.1666667  -0.4759084   0.0000000), wk =   0.0277778
        k(   27) = (   0.1666667  -0.3825930   0.0000000), wk =   0.0277778
        k(   28) = (   0.1666667  -0.2892777   0.0000000), wk =   0.0277778
        k(   29) = (   0.1666667  -0.1959623   0.0000000), wk =   0.0277778
        k(   30) = (   0.1666667  -0.1026469   0.0000000), wk =   0.0277778
        k(   31) = (   0.1666667  -0.0093315   0.0000000), wk =   0.0277778
        k(   32) = (   0.2500000   0.1259758   0.0000000), wk =   0.0277778
        k(   33) = (   0.2500000   0.2192911   0.0000000), wk =   0.0277778
        k(   34) = (   0.2500000   0.3126065   0.0000000), wk =   0.0277778
        k(   35) = (   0.2500000   0.4059219   0.0000000), wk =   0.0277778
        k(   36) = (   0.2500000   0.4992372   0.0000000), wk =   0.0277778
        k(   37) = (   0.2500000   0.5925526   0.0000000), wk =   0.0277778
        k(   38) = (   0.2500000  -0.4339165   0.0000000), wk =   0.0277778
        k(   39) = (   0.2500000  -0.3406011   0.0000000), wk =   0.0277778
        k(   40) = (   0.2500000  -0.2472857   0.0000000), wk =   0.0277778
        k(   41) = (   0.2500000  -0.1539704   0.0000000), wk =   0.0277778
        k(   42) = (   0.2500000  -0.0606550   0.0000000), wk =   0.0277778
        k(   43) = (   0.2500000   0.0326604   0.0000000), wk =   0.0277778
        k(   44) = (   0.3333333   0.1679677   0.0000000), wk =   0.0277778
        k(   45) = (   0.3333333   0.2612830   0.0000000), wk =   0.0277778
        k(   46) = (   0.3333333   0.3545984   0.0000000), wk =   0.0277778
        k(   47) = (   0.3333333   0.4479138   0.0000000), wk =   0.0277778
        k(   48) = (   0.3333333   0.5412292   0.0000000), wk =   0.0277778
        k(   49) = (   0.3333333   0.6345445   0.0000000), wk =   0.0277778
        k(   50) = (   0.3333333  -0.3919246   0.0000000), wk =   0.0277778
        k(   51) = (   0.3333333  -0.2986092   0.0000000), wk =   0.0277778
        k(   52) = (   0.3333333  -0.2052938   0.0000000), wk =   0.0277778
        k(   53) = (   0.3333333  -0.1119784   0.0000000), wk =   0.0277778
        k(   54) = (   0.3333333  -0.0186631   0.0000000), wk =   0.0277778
        k(   55) = (   0.3333333   0.0746523   0.0000000), wk =   0.0277778
        k(   56) = (   0.4166667   0.2099596   0.0000000), wk =   0.0277778
        k(   57) = (   0.4166667   0.3032750   0.0000000), wk =   0.0277778
        k(   58) = (   0.4166667   0.3965903   0.0000000), wk =   0.0277778
        k(   59) = (   0.4166667   0.4899057   0.0000000), wk =   0.0277778
        k(   60) = (   0.4166667   0.5832211   0.0000000), wk =   0.0277778
        k(   61) = (   0.4166667   0.6765364   0.0000000), wk =   0.0277778
        k(   62) = (   0.4166667  -0.3499326   0.0000000), wk =   0.0277778
        k(   63) = (   0.4166667  -0.2566173   0.0000000), wk =   0.0277778
        k(   64) = (   0.4166667  -0.1633019   0.0000000), wk =   0.0277778
        k(   65) = (   0.4166667  -0.0699865   0.0000000), wk =   0.0277778
        k(   66) = (   0.4166667   0.0233288   0.0000000), wk =   0.0277778
        k(   67) = (   0.4166667   0.1166442   0.0000000), wk =   0.0277778
        k(   68) = (  -0.5000000  -0.2519515   0.0000000), wk =   0.0138889
        k(   69) = (  -0.5000000  -0.1586361   0.0000000), wk =   0.0277778
        k(   70) = (  -0.5000000  -0.0653208   0.0000000), wk =   0.0277778
        k(   71) = (  -0.5000000   0.0279946   0.0000000), wk =   0.0277778
        k(   72) = (  -0.5000000   0.1213100   0.0000000), wk =   0.0277778
        k(   73) = (  -0.5000000   0.2146254   0.0000000), wk =   0.0277778
        k(   74) = (  -0.5000000  -0.8118437   0.0000000), wk =   0.0138889

     Dense  grid:    19689 G-vectors     FFT dimensions: (  20,  20, 120)

     Estimated max dynamical RAM per process >       9.21MB

     Estimated total allocated dynamical RAM >      36.84MB

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.000142

     starting charge    7.99993, renormalised to    7.98000

     negative rho (up, down):  1.419E-04 0.000E+00
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations = 10.0

     negative rho (up, down):  3.093E-04 0.000E+00

     total cpu time spent up to now is        4.4 secs

     total energy              =     -22.72528697 Ry
     Harris-Foulkes estimate   =     -22.77402541 Ry
     estimated scf accuracy    <       0.08814717 Ry

     iteration #  2     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.10E-03,  avg # of iterations =  5.3

     negative rho (up, down):  4.340E-04 0.000E+00

     total cpu time spent up to now is        6.7 secs

     total energy              =     -22.74366405 Ry
     Harris-Foulkes estimate   =     -22.74510776 Ry
     estimated scf accuracy    <       0.00312537 Ry

     iteration #  3     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  3.92E-05,  avg # of iterations = 19.8

     negative rho (up, down):  5.862E-04 0.000E+00

     total cpu time spent up to now is       14.3 secs

     total energy              =     -22.74995731 Ry
     Harris-Foulkes estimate   =     -22.75021584 Ry
     estimated scf accuracy    <       0.00056800 Ry

     iteration #  4     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  7.12E-06,  avg # of iterations = 20.0

     negative rho (up, down):  6.151E-04 0.000E+00

     total cpu time spent up to now is       20.6 secs

     total energy              =     -22.75017043 Ry
     Harris-Foulkes estimate   =     -22.75033309 Ry
     estimated scf accuracy    <       0.00023727 Ry

     iteration #  5     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  2.97E-06,  avg # of iterations = 18.9

     negative rho (up, down):  6.257E-04 0.000E+00

     total cpu time spent up to now is       25.3 secs

     total energy              =     -22.75022601 Ry
     Harris-Foulkes estimate   =     -22.75022666 Ry
     estimated scf accuracy    <       0.00000135 Ry

     iteration #  6     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.70E-08,  avg # of iterations = 13.8

     negative rho (up, down):  6.281E-04 0.000E+00

     total cpu time spent up to now is       30.4 secs

     total energy              =     -22.75024279 Ry
     Harris-Foulkes estimate   =     -22.75024444 Ry
     estimated scf accuracy    <       0.00000442 Ry

     iteration #  7     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.70E-08,  avg # of iterations =  5.7

     negative rho (up, down):  6.328E-04 0.000E+00

     total cpu time spent up to now is       32.6 secs

     total energy              =     -22.75024182 Ry
     Harris-Foulkes estimate   =     -22.75024297 Ry
     estimated scf accuracy    <       0.00000157 Ry

     iteration #  8     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.70E-08,  avg # of iterations =  5.4

     negative rho (up, down):  6.332E-04 0.000E+00

     total cpu time spent up to now is       35.1 secs

     total energy              =     -22.75024237 Ry
     Harris-Foulkes estimate   =     -22.75024246 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  9     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.72E-09,  avg # of iterations =  4.5

     negative rho (up, down):  6.334E-04 0.000E+00

     total cpu time spent up to now is       37.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2441 PWs)   bands (ev):

   -26.9172 -15.5552 -13.7165 -11.2780  -5.4000  -5.0018  -4.1252  -3.3608

          k = 0.0000 0.0933 0.0000 (  2455 PWs)   bands (ev):

   -26.7842 -15.3994 -14.1981 -11.6455  -5.2223  -4.6921  -3.9396  -3.1806

          k = 0.0000 0.1866 0.0000 (  2456 PWs)   bands (ev):

   -26.3871 -15.4427 -14.9363 -12.4429  -4.6839  -4.1317  -3.3872  -2.6344

          k = 0.0000 0.2799 0.0000 (  2457 PWs)   bands (ev):

   -25.7326 -17.0800 -14.1815 -13.2601  -4.0214  -3.8620  -3.7304  -2.4757

          k = 0.0000 0.3733 0.0000 (  2470 PWs)   bands (ev):

   -24.8361 -18.8204 -13.9082 -13.1738  -5.7668  -3.9089  -2.5064  -1.2001

          k = 0.0000 0.4666 0.0000 (  2483 PWs)   bands (ev):

   -23.7454 -20.4642 -14.3151 -12.0395  -7.4388  -4.0183  -0.9092   0.4181

          k = 0.0000-0.5599 0.0000 (  2494 PWs)   bands (ev):

   -22.9007 -21.5001 -14.4533 -11.3571  -8.3116  -4.0670   0.9649   0.9881

          k = 0.0833 0.0420 0.0000 (  2455 PWs)   bands (ev):

   -26.7842 -15.4093 -13.8751 -12.1041  -5.2252  -4.4208  -3.9336  -3.1847

          k = 0.0833 0.1353 0.0000 (  2459 PWs)   bands (ev):

   -26.5333 -15.1262 -14.5716 -12.8868  -4.8855  -3.9173  -3.5655  -2.8472

          k = 0.0833 0.2286 0.0000 (  2459 PWs)   bands (ev):

   -26.0223 -15.9922 -14.5426 -13.6873  -4.1865  -3.3425  -3.1218  -2.8479

          k = 0.0833 0.3219 0.0000 (  2455 PWs)   bands (ev):

   -25.2619 -17.7141 -14.3399 -13.6811  -4.7688  -3.2628  -3.0059  -1.7904

          k = 0.0833 0.4153 0.0000 (  2464 PWs)   bands (ev):

   -24.2771 -19.4519 -14.7760 -12.6012  -6.5091  -3.2822  -1.6856  -0.3683

          k = 0.0833 0.5086 0.0000 (  2483 PWs)   bands (ev):

   -23.1726 -20.9838 -14.9555 -11.5232  -7.9819  -3.4268   0.0323   1.3596

          k = 0.0833-0.5179 0.0000 (  2495 PWs)   bands (ev):

   -23.0409 -21.1759 -14.8568 -11.3799  -8.1755  -3.5077   0.2310   1.5659

          k = 0.0833-0.4246 0.0000 (  2475 PWs)   bands (ev):

   -24.1426 -19.7740 -14.4734 -12.3919  -6.8594  -3.5218  -1.5301  -0.2117

          k = 0.0833-0.3313 0.0000 (  2463 PWs)   bands (ev):

   -25.1594 -18.1475 -13.8206 -13.5023  -5.1477  -3.5729  -2.9753  -1.6791

          k = 0.0833-0.2380 0.0000 (  2453 PWs)   bands (ev):

   -25.9511 -16.5359 -14.4126 -12.9650  -4.0875  -3.8904  -3.4420  -2.7879

          k = 0.0833-0.1446 0.0000 (  2452 PWs)   bands (ev):

   -26.4914 -15.1170 -15.0474 -12.1292  -4.8204  -4.4385  -3.5398  -2.7879

          k = 0.0833-0.0513 0.0000 (  2430 PWs)   bands (ev):

   -26.7704 -15.3831 -14.1232 -11.7500  -5.2021  -4.6678  -3.9232  -3.1642

          k = 0.1667 0.0840 0.0000 (  2456 PWs)   bands (ev):

   -26.3888 -14.9794 -14.2829 -13.8776  -4.6864  -3.7107  -3.3740  -2.6942

          k = 0.1667 0.1773 0.0000 (  2459 PWs)   bands (ev):

   -26.0250 -15.1137 -14.6956 -14.5787  -4.1889  -3.2550  -2.9685  -2.8371

          k = 0.1667 0.2706 0.0000 (  2449 PWs)   bands (ev):

   -25.4094 -16.5966 -15.3716 -13.8903  -4.1963  -3.3290  -2.3451  -1.9324

          k = 0.1667 0.3639 0.0000 (  2454 PWs)   bands (ev):

   -24.5598 -18.2808 -15.8751 -12.9459  -5.7092  -2.2016  -1.7403  -0.7343

          k = 0.1667 0.4572 0.0000 (  2469 PWs)   bands (ev):

   -23.5204 -19.9311 -16.1278 -11.8285  -7.2811  -1.9393  -0.5304   0.7638

          k = 0.1667 0.5506 0.0000 (  2481 PWs)   bands (ev):

   -22.5704 -21.1829 -16.0918 -10.9233  -8.4166  -2.1164   1.1076   1.5657

          k = 0.1667-0.4759 0.0000 (  2481 PWs)   bands (ev):

   -23.2130 -20.5216 -15.7435 -11.3927  -7.8957  -2.3371  -0.2031   1.1282

          k = 0.1667-0.3826 0.0000 (  2472 PWs)   bands (ev):

   -24.3129 -19.1234 -15.0787 -12.5303  -6.4274  -2.7357  -1.8047  -0.4867

          k = 0.1667-0.2893 0.0000 (  2460 PWs)   bands (ev):

   -25.2310 -17.6967 -14.1615 -13.5672  -4.8432  -3.5136  -3.0862  -1.7876

          k = 0.1667-0.1960 0.0000 (  2443 PWs)   bands (ev):

   -25.9095 -16.3617 -14.3621 -13.2384  -4.3365  -4.0246  -3.3852  -2.7323

          k = 0.1667-0.1026 0.0000 (  2438 PWs)   bands (ev):

   -26.3320 -15.2040 -14.8706 -12.7870  -4.6074  -4.4617  -3.3200  -2.5905

          k = 0.1667-0.0093 0.0000 (  2452 PWs)   bands (ev):

   -26.4922 -15.0782 -14.4060 -13.0863  -4.8259  -3.8393  -3.5259  -2.8008

          k = 0.2500 0.1260 0.0000 (  2457 PWs)   bands (ev):

   -25.7432 -15.9058 -14.7471 -14.2931  -3.8557  -3.6085  -3.4430  -2.4730

          k = 0.2500 0.2193 0.0000 (  2455 PWs)   bands (ev):

   -25.2790 -16.7316 -15.5084 -13.7986  -4.3560  -3.2069  -3.0280  -1.7959

          k = 0.2500 0.3126 0.0000 (  2454 PWs)   bands (ev):

   -24.5808 -17.5368 -16.6825 -13.0392  -5.4362  -2.1600  -1.7742  -0.7666

          k = 0.2500 0.4059 0.0000 (  2461 PWs)   bands (ev):

   -23.6812 -18.7808 -17.3684 -12.0544  -6.7139  -0.9734  -0.4185   0.5679

          k = 0.2500 0.4992 0.0000 (  2467 PWs)   bands (ev):

   -22.6614 -20.2448 -17.4653 -10.9398  -8.0615  -0.6778   0.5860   1.4943

          k = 0.2500 0.5926 0.0000 (  2476 PWs)   bands (ev):

   -22.1880 -20.9889 -17.1504 -10.3370  -8.7785  -1.2103   0.9715   1.6506

          k = 0.2500-0.4339 0.0000 (  2474 PWs)   bands (ev):

   -23.2141 -20.0475 -16.4355 -11.3054  -7.7507  -2.2170  -0.2939   1.0198

          k = 0.2500-0.3406 0.0000 (  2449 PWs)   bands (ev):

   -24.2381 -18.9335 -15.4108 -12.4318  -6.3732  -3.5318  -1.7173  -0.3975

          k = 0.2500-0.2473 0.0000 (  2441 PWs)   bands (ev):

   -25.0463 -17.8234 -14.3813 -13.3623  -5.0307  -4.5941  -2.8358  -1.5326

          k = 0.2500-0.1540 0.0000 (  2430 PWs)   bands (ev):

   -25.6081 -16.7188 -14.0325 -13.8483  -4.8101  -3.8546  -3.6079  -2.3135

          k = 0.2500-0.0607 0.0000 (  2443 PWs)   bands (ev):

   -25.9128 -15.7062 -14.4149 -14.0886  -4.0403  -3.8800  -3.1107  -2.7273

          k = 0.2500 0.0327 0.0000 (  2453 PWs)   bands (ev):

   -25.9572 -15.2072 -14.6219 -14.5015  -4.0929  -3.1322  -3.0305  -2.7660

          k = 0.3333 0.1680 0.0000 (  2470 PWs)   bands (ev):

   -24.8819 -17.8360 -15.1776 -13.4205  -5.0349  -3.8154  -2.4960  -1.2004

          k = 0.3333 0.2613 0.0000 (  2464 PWs)   bands (ev):

   -24.3525 -18.5366 -15.8573 -12.8904  -5.7791  -3.2792  -1.6910  -0.3803

          k = 0.3333 0.3546 0.0000 (  2469 PWs)   bands (ev):

   -23.6382 -19.0214 -17.0582 -12.1438  -6.6195  -1.8214  -0.5962   0.6428

          k = 0.3333 0.4479 0.0000 (  2467 PWs)   bands (ev):

   -22.8110 -19.4710 -18.1480 -11.2271  -7.5851  -0.1815   0.4135   0.9208

          k = 0.3333 0.5412 0.0000 (  2475 PWs)   bands (ev):

   -21.9891 -20.4965 -18.1821 -10.1947  -8.7028  -0.5514   0.6019   2.0772

          k = 0.3333 0.6345 0.0000 (  2462 PWs)   bands (ev):

   -21.9191 -21.0280 -17.4193  -9.9194  -9.0776  -2.0161   0.9472   1.7247

          k = 0.3333-0.3919 0.0000 (  2464 PWs)   bands (ev):

   -22.9919 -20.2959 -16.3012 -11.0809  -7.9337  -3.6528  -0.0116   1.2884

          k = 0.3333-0.2986 0.0000 (  2462 PWs)   bands (ev):

   -23.9158 -19.4310 -15.2197 -12.0982  -6.7684  -4.9147  -1.2699   0.0565

          k = 0.3333-0.2053 0.0000 (  2460 PWs)   bands (ev):

   -24.6100 -18.4504 -14.6690 -12.8980  -5.6534  -5.2403  -2.2262  -0.9138

          k = 0.3333-0.1120 0.0000 (  2441 PWs)   bands (ev):

   -25.0562 -17.4048 -14.9151 -13.4413  -4.7386  -4.3611  -2.8352  -1.5299

          k = 0.3333-0.0187 0.0000 (  2460 PWs)   bands (ev):

   -25.2482 -16.5788 -15.5101 -13.7101  -4.2954  -3.0916  -2.6710  -1.7777

          k = 0.3333 0.0747 0.0000 (  2463 PWs)   bands (ev):

   -25.1871 -16.9970 -15.2747 -13.7004  -4.4652  -3.1651  -2.9601  -1.6720

          k = 0.4167 0.2100 0.0000 (  2483 PWs)   bands (ev):

   -23.9206 -19.4686 -15.4651 -12.5452  -6.3736  -3.9861  -0.9009   0.4150

          k = 0.4167 0.3033 0.0000 (  2483 PWs)   bands (ev):

   -23.4685 -19.8953 -16.0151 -12.1378  -6.8365  -3.4062   0.0105   1.2696

          k = 0.4167 0.3966 0.0000 (  2481 PWs)   bands (ev):

   -23.0039 -19.9188 -17.0999 -11.6228  -7.2525  -1.8645   0.8217   1.1296

          k = 0.4167 0.4899 0.0000 (  2476 PWs)   bands (ev):

   -22.6069 -19.7350 -18.0863 -11.0491  -7.7361  -0.1815   0.3717   0.6739

          k = 0.4167 0.5832 0.0000 (  2462 PWs)   bands (ev):

   -22.2173 -20.4101 -17.7815 -10.4701  -8.3813  -1.8003   0.7499   1.9029

          k = 0.4167 0.6765 0.0000 (  2459 PWs)   bands (ev):

   -21.7237 -21.5243 -16.7119 -10.1944  -8.8240  -3.6556   1.3445   2.0835

          k = 0.4167-0.3499 0.0000 (  2448 PWs)   bands (ev):

   -22.5415 -21.0581 -15.6712 -10.7747  -8.3323  -5.0839   0.6222   1.9147

          k = 0.4167-0.2566 0.0000 (  2458 PWs)   bands (ev):

   -23.3567 -20.2097 -15.1716 -11.5574  -7.4437  -5.5606  -0.4751   0.8616

          k = 0.4167-0.1633 0.0000 (  2462 PWs)   bands (ev):

   -23.9400 -19.2071 -15.4867 -12.2046  -6.5185  -4.7975  -1.2706   0.0600

          k = 0.4167-0.0700 0.0000 (  2449 PWs)   bands (ev):

   -24.2801 -18.1872 -16.2657 -12.6359  -5.8223  -3.1030  -1.7139  -0.3875

          k = 0.4167 0.0233 0.0000 (  2472 PWs)   bands (ev):

   -24.3779 -17.9647 -16.4082 -12.8295  -5.6218  -1.8095  -1.7489  -0.8596

          k = 0.4167 0.1166 0.0000 (  2475 PWs)   bands (ev):

   -24.2470 -18.7447 -15.7093 -12.7906  -5.8981  -3.3375  -1.5218  -0.2122

          k =-0.5000-0.2520 0.0000 (  2494 PWs)   bands (ev):

   -23.3622 -20.2552 -15.5654 -12.1204  -6.9668  -4.0508   0.8554   1.0816

          k =-0.5000-0.1586 0.0000 (  2495 PWs)   bands (ev):

   -23.4011 -19.9966 -15.9645 -12.0875  -6.8961  -3.4324   0.2268   1.3896

          k =-0.5000-0.0653 0.0000 (  2481 PWs)   bands (ev):

   -23.4403 -19.3600 -16.8869 -11.9694  -6.7970  -1.8309  -0.2391   0.5747

          k =-0.5000 0.0280 0.0000 (  2474 PWs)   bands (ev):

   -23.3585 -19.0250 -17.4463 -11.7283  -6.9408  -1.4513  -0.2940   0.2876

          k =-0.5000 0.1213 0.0000 (  2464 PWs)   bands (ev):

   -23.0856 -19.8905 -16.6827 -11.3455  -7.4735  -3.4708  -0.0228   1.2014

          k =-0.5000 0.2146 0.0000 (  2448 PWs)   bands (ev):

   -22.5946 -20.9469 -15.7505 -10.8763  -8.1808  -5.0477   0.6210   1.8813

          k =-0.5000-0.8118 0.0000 (  2430 PWs)   bands (ev):

   -21.9668 -21.7784 -15.3402 -10.6033  -8.5607  -5.6715   1.4510   1.7046

     the Fermi energy is    -9.9659 ev

!    total energy              =     -22.75024243 Ry
     Harris-Foulkes estimate   =     -22.75024244 Ry
     estimated scf accuracy    <          5.0E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -1047.41212697 Ry
     hartree contribution      =     522.82179123 Ry
     xc contribution           =      -6.57795669 Ry
     ewald contribution        =     508.41807647 Ry
     smearing contrib. (-TS)   =      -0.00002647 Ry

     convergence has been achieved in   9 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.07249795   -0.03985689    0.00000000
     atom    2 type  1   force =     0.07249795    0.03985689    0.00000000

     Total force =     0.117000     Total SCF correction =     0.000003


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P= -102.52
  -0.00087103  -0.00015871   0.00000000       -128.13    -23.35      0.00
  -0.00015871  -0.00121971   0.00000000        -23.35   -179.43      0.00
   0.00000000   0.00000000   0.00000000          0.00      0.00      0.00


     BFGS Geometry Optimization

     number of scf cycles    =   1
     number of bfgs steps    =   0

     enthalpy new            =     -22.7502424283 Ry

     new trust radius        =       0.1597843618 bohr
     new conv_thr            =       0.0000000100 Ry

     new unit-cell volume =    640.18630 a.u.^3 (    94.86582 Ang^3 )
     density =      0.42047 g/cm^3

CELL_PARAMETERS (angstrom)
   2.588268975  -0.010498037   0.000000000
  -1.174096090   2.295526310   0.000000000
   0.000000000   0.000000000  16.000000000

ATOMIC_POSITIONS (angstrom)
C       -0.037445169  -0.020296009   0.000000000
C        0.031384125   1.501317715   0.000000000



     Writing output data file graphene_bc3_vc-relax_p002.save
     Check: negative starting charge=   -0.000142
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000225

     negative rho (up, down):  7.162E-04 0.000E+00
     extrapolated charge    7.54456, renormalised to    7.98000

     total cpu time spent up to now is       38.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     ethr =  1.00E-06,  avg # of iterations = 24.8

     negative rho (up, down):  6.799E-04 0.000E+00

     total cpu time spent up to now is       53.1 secs

     total energy              =     -23.07917909 Ry
     Harris-Foulkes estimate   =     -81.12511347 Ry
     estimated scf accuracy    <       0.00504536 Ry

     iteration #  2     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  6.32E-05,  avg # of iterations = 19.7

     negative rho (up, down):  5.663E-04 0.000E+00

     total cpu time spent up to now is       61.7 secs

     total energy              =     -22.79511883 Ry
     Harris-Foulkes estimate   =     -22.79578256 Ry
     estimated scf accuracy    <       0.00203252 Ry

     iteration #  3     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  2.55E-05,  avg # of iterations = 17.2

     negative rho (up, down):  4.720E-04 0.000E+00

     total cpu time spent up to now is       65.9 secs

     total energy              =     -22.79503223 Ry
     Harris-Foulkes estimate   =     -22.79522475 Ry
     estimated scf accuracy    <       0.00051090 Ry

     iteration #  4     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  6.40E-06,  avg # of iterations = 13.1

     negative rho (up, down):  4.752E-04 0.000E+00

     total cpu time spent up to now is       69.9 secs

     total energy              =     -22.79522120 Ry
     Harris-Foulkes estimate   =     -22.79523855 Ry
     estimated scf accuracy    <       0.00002635 Ry

     iteration #  5     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  3.30E-07,  avg # of iterations = 11.2

     negative rho (up, down):  4.617E-04 0.000E+00

     total cpu time spent up to now is       74.0 secs

     total energy              =     -22.79524510 Ry
     Harris-Foulkes estimate   =     -22.79525235 Ry
     estimated scf accuracy    <       0.00001672 Ry

     iteration #  6     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  2.09E-07,  avg # of iterations =  3.7

     negative rho (up, down):  4.613E-04 0.000E+00

     total cpu time spent up to now is       75.8 secs

     total energy              =     -22.79524694 Ry
     Harris-Foulkes estimate   =     -22.79524703 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration #  7     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  2.11E-09,  avg # of iterations =  9.4

     negative rho (up, down):  4.603E-04 0.000E+00

     total cpu time spent up to now is       79.6 secs

     total energy              =     -22.79524925 Ry
     Harris-Foulkes estimate   =     -22.79524952 Ry
     estimated scf accuracy    <       0.00000055 Ry

     iteration #  8     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  2.11E-09,  avg # of iterations =  3.2

     negative rho (up, down):  4.598E-04 0.000E+00

     total cpu time spent up to now is       81.4 secs

     total energy              =     -22.79524881 Ry
     Harris-Foulkes estimate   =     -22.79524929 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  9     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-09,  avg # of iterations =  4.1

     negative rho (up, down):  4.597E-04 0.000E+00

     total cpu time spent up to now is       83.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2441 PWs)   bands (ev):

   -27.5354 -16.0528 -12.7691 -12.5014  -5.6589  -4.3452  -3.5424  -3.1170

          k = 0.0004 0.0963 0.0000 (  2455 PWs)   bands (ev):

   -27.3926 -15.8871 -13.3685 -12.7846  -5.4661  -4.1511  -3.3521  -2.8391

          k = 0.0008 0.1925 0.0000 (  2456 PWs)   bands (ev):

   -26.9662 -15.3951 -14.8814 -13.4135  -4.8883  -3.5689  -2.7878  -2.5688

          k = 0.0012 0.2888 0.0000 (  2457 PWs)   bands (ev):

   -26.2629 -16.7761 -14.5956 -14.1167  -3.9430  -3.4975  -2.7601  -2.5583

          k = 0.0016 0.3850 0.0000 (  2470 PWs)   bands (ev):

   -25.2985 -18.7268 -14.7093 -13.5369  -5.3946  -3.0299  -2.5669  -1.2278

          k = 0.0020 0.4813 0.0000 (  2483 PWs)   bands (ev):

   -24.1252 -20.5349 -15.0941 -12.3707  -7.1280  -3.2429  -0.8687   0.5044

          k =-0.0023-0.5775 0.0000 (  2494 PWs)   bands (ev):

   -23.2238 -21.6541 -15.2266 -11.7048  -7.9960  -3.3217   1.1264   1.1698

          k = 0.0854 0.0437 0.0000 (  2455 PWs)   bands (ev):

   -27.3937 -15.8897 -13.1608 -13.0053  -5.4680  -4.1530  -3.3536  -2.8068

          k = 0.0858 0.1399 0.0000 (  2459 PWs)   bands (ev):

   -27.1218 -15.5775 -14.0926 -13.6076  -5.1000  -3.7815  -2.9909  -2.4555

          k = 0.0861 0.2362 0.0000 (  2459 PWs)   bands (ev):

   -26.5697 -15.7037 -14.9464 -14.3731  -4.3485  -3.0262  -2.7735  -2.2525

          k = 0.0865 0.3324 0.0000 (  2455 PWs)   bands (ev):

   -25.7478 -17.5980 -15.0370 -14.0247  -4.4913  -3.2132  -2.2031  -1.8357

          k = 0.0869 0.4287 0.0000 (  2464 PWs)   bands (ev):

   -24.6822 -19.4865 -15.4999 -12.8880  -6.2848  -2.4534  -1.6912  -0.3339

          k = 0.0873 0.5249 0.0000 (  2483 PWs)   bands (ev):

   -23.4926 -21.1285 -15.7129 -11.8120  -7.7389  -2.6282   0.1377   1.5115

          k = 0.0830-0.5338 0.0000 (  2495 PWs)   bands (ev):

   -23.3871 -21.2694 -15.6554 -11.7349  -7.8315  -2.6657   0.3331   1.6977

          k = 0.0834-0.4376 0.0000 (  2475 PWs)   bands (ev):

   -24.5684 -19.7076 -15.3290 -12.7642  -6.4467  -2.5460  -1.5445  -0.1814

          k = 0.0838-0.3413 0.0000 (  2463 PWs)   bands (ev):

   -25.6579 -17.8684 -14.7602 -13.9143  -4.6415  -3.0844  -2.2960  -1.7432

          k = 0.0842-0.2451 0.0000 (  2453 PWs)   bands (ev):

   -26.5058 -16.0113 -14.8638 -14.0213  -4.2618  -2.9398  -2.8702  -2.1340

          k = 0.0846-0.1488 0.0000 (  2452 PWs)   bands (ev):

   -27.0837 -15.5268 -14.3677 -13.2873  -5.0473  -3.7279  -2.9387  -2.4410

          k = 0.0850-0.0526 0.0000 (  2430 PWs)   bands (ev):

   -27.3810 -15.8727 -13.2629 -12.8872  -5.4504  -4.1347  -3.3354  -2.8069

          k = 0.1707 0.0873 0.0000 (  2456 PWs)   bands (ev):

   -26.9708 -15.4061 -14.7437 -13.5756  -4.8949  -3.5748  -2.7983  -2.5118

          k = 0.1711 0.1836 0.0000 (  2459 PWs)   bands (ev):

   -26.5733 -15.6318 -14.9554 -14.4531  -4.3537  -3.0302  -2.7682  -2.2455

          k = 0.1715 0.2798 0.0000 (  2449 PWs)   bands (ev):

   -25.9024 -16.7531 -15.6790 -14.1990  -4.0910  -3.4302  -2.0975  -1.3661

          k = 0.1719 0.3761 0.0000 (  2454 PWs)   bands (ev):

   -24.9750 -18.3448 -16.4745 -13.1776  -5.6466  -2.1429  -0.8745  -0.5782

          k = 0.1723 0.4723 0.0000 (  2469 PWs)   bands (ev):

   -23.8389 -20.0571 -16.8492 -12.0067  -7.2112  -0.9425  -0.4631   0.8669

          k = 0.1727 0.5686 0.0000 (  2481 PWs)   bands (ev):

   -22.8472 -21.3080 -16.9021 -11.1924  -8.1850  -1.0377   1.2211   1.6262

          k = 0.1684-0.4902 0.0000 (  2481 PWs)   bands (ev):

   -23.5933 -20.4561 -16.6463 -11.7657  -7.4862  -1.0176  -0.1553   1.1932

          k = 0.1688-0.3939 0.0000 (  2472 PWs)   bands (ev):

   -24.7674 -18.8504 -16.0849 -12.9311  -5.9255  -1.8559  -0.8841  -0.4919

          k = 0.1692-0.2977 0.0000 (  2460 PWs)   bands (ev):

   -25.7472 -17.2254 -15.2479 -14.0003  -4.2699  -3.2188  -1.8790  -1.7627

          k = 0.1696-0.2014 0.0000 (  2443 PWs)   bands (ev):

   -26.4706 -15.7773 -14.8191 -14.3125  -4.2139  -3.0245  -2.8797  -2.7776

          k = 0.1700-0.1052 0.0000 (  2438 PWs)   bands (ev):

   -26.9197 -15.3371 -14.6159 -13.7114  -4.8252  -3.5054  -3.2665  -2.7167

          k = 0.1703-0.0089 0.0000 (  2452 PWs)   bands (ev):

   -27.0870 -15.5348 -14.1665 -13.5142  -5.0525  -3.7334  -2.9454  -2.4235

          k = 0.2561 0.1310 0.0000 (  2457 PWs)   bands (ev):

   -26.2740 -16.6810 -14.6226 -14.2314  -3.9594  -3.4550  -2.6995  -2.5410

          k = 0.2565 0.2272 0.0000 (  2455 PWs)   bands (ev):

   -25.7588 -17.5349 -15.1040 -14.0517  -4.4604  -3.2200  -2.1242  -1.8364

          k = 0.2569 0.3235 0.0000 (  2454 PWs)   bands (ev):

   -24.9835 -18.3015 -16.5143 -13.1980  -5.6220  -2.1470  -0.8469  -0.5173

          k = 0.2573 0.4197 0.0000 (  2461 PWs)   bands (ev):

   -23.9783 -19.1764 -17.7790 -12.1136  -6.9122  -0.7540   0.4750   0.9735

          k = 0.2577 0.5160 0.0000 (  2467 PWs)   bands (ev):

   -22.8401 -20.4628 -18.2415 -10.9573  -8.1812   0.5604   0.8274   1.5808

          k = 0.2580 0.6122 0.0000 (  2476 PWs)   bands (ev):

   -22.4914 -20.9377 -18.1017 -10.6504  -8.4888   0.5491   0.9094   1.6914

          k = 0.2538-0.4465 0.0000 (  2474 PWs)   bands (ev):

   -23.6162 -19.7973 -17.4819 -11.7007  -7.2991  -0.5324  -0.2785   1.0197

          k = 0.2541-0.3503 0.0000 (  2449 PWs)   bands (ev):

   -24.7034 -18.6153 -16.4281 -12.8445  -5.8696  -2.2660  -1.7867  -0.4208

          k = 0.2545-0.2540 0.0000 (  2441 PWs)   bands (ev):

   -25.5618 -17.5138 -15.2807 -13.7896  -4.5196  -3.5803  -2.9697  -1.6235

          k = 0.2549-0.1578 0.0000 (  2430 PWs)   bands (ev):

   -26.1571 -16.4416 -14.5838 -14.4625  -3.9132  -3.7820  -3.3918  -2.4511

          k = 0.2553-0.0615 0.0000 (  2443 PWs)   bands (ev):

   -26.4765 -15.6242 -14.8324 -14.4871  -4.2218  -3.0024  -2.8765  -2.7456

          k = 0.2557 0.0347 0.0000 (  2453 PWs)   bands (ev):

   -26.5153 -15.8551 -14.8861 -14.2072  -4.2755  -2.9524  -2.8306  -2.1424

          k = 0.3415 0.1746 0.0000 (  2470 PWs)   bands (ev):

   -25.3223 -18.6474 -14.7916 -13.5922  -5.3232  -2.9229  -2.5841  -1.2490

          k = 0.3419 0.2709 0.0000 (  2464 PWs)   bands (ev):

   -24.7098 -19.4182 -15.5559 -12.9505  -6.2100  -2.3386  -1.7108  -0.3561

          k = 0.3422 0.3672 0.0000 (  2469 PWs)   bands (ev):

   -23.8720 -19.9824 -16.8989 -12.0736  -7.1308  -0.8052  -0.4762   0.8444

          k = 0.3426 0.4634 0.0000 (  2467 PWs)   bands (ev):

   -22.8803 -20.3733 -18.2949 -11.0222  -8.1051   0.5956   0.9387   1.5672

          k = 0.3430 0.5597 0.0000 (  2475 PWs)   bands (ev):

   -21.9146 -20.9873 -18.9363  -9.8870  -9.1691   0.6287   0.8795   2.6337

          k = 0.3434 0.6559 0.0000 (  2462 PWs)   bands (ev):

   -22.2584 -20.9600 -18.3375 -10.3669  -8.6719  -0.7120   0.8680   1.9014

          k = 0.3391-0.4029 0.0000 (  2464 PWs)   bands (ev):

   -23.4002 -20.2285 -17.1414 -11.5029  -7.5055  -2.5930  -0.0026   1.3037

          k = 0.3395-0.3066 0.0000 (  2462 PWs)   bands (ev):

   -24.3729 -19.3900 -15.9547 -12.5059  -6.3585  -4.0164  -1.3312   0.0392

          k = 0.3399-0.2104 0.0000 (  2460 PWs)   bands (ev):

   -25.1044 -18.4178 -15.2977 -13.2907  -5.2921  -4.4260  -2.3394  -0.9863

          k = 0.3403-0.1141 0.0000 (  2441 PWs)   bands (ev):

   -25.5708 -17.4263 -15.3791 -13.8084  -4.4759  -3.5569  -2.9806  -1.6345

          k = 0.3407-0.0179 0.0000 (  2460 PWs)   bands (ev):

   -25.7625 -17.0495 -15.4416 -14.0343  -4.1996  -3.2377  -1.9048  -1.7014

          k = 0.3411 0.0784 0.0000 (  2463 PWs)   bands (ev):

   -25.6780 -17.7533 -14.8903 -13.9603  -4.5686  -3.1042  -2.1824  -1.7601

          k = 0.4268 0.2183 0.0000 (  2483 PWs)   bands (ev):

   -24.1803 -20.4385 -15.1580 -12.4781  -7.0011  -3.1190  -0.9026   0.4671

          k = 0.4272 0.3146 0.0000 (  2483 PWs)   bands (ev):

   -23.5748 -21.0078 -15.7680 -11.9421  -7.5896  -2.4978   0.1059   1.4764

          k = 0.4276 0.4108 0.0000 (  2481 PWs)   bands (ev):

   -22.9722 -21.1298 -16.9676 -11.3422  -8.0106  -0.8717   1.1882   1.5303

          k = 0.4280 0.5071 0.0000 (  2476 PWs)   bands (ev):

   -22.6101 -20.7302 -18.1998 -10.7988  -8.3142   0.8143   0.8691   1.5154

          k = 0.4284 0.6033 0.0000 (  2462 PWs)   bands (ev):

   -22.3398 -20.8222 -18.3992 -10.4579  -8.5655  -0.6856   0.8291   1.8729

          k = 0.4288 0.6996 0.0000 (  2459 PWs)   bands (ev):

   -22.1054 -21.6388 -17.3853 -10.6085  -8.4959  -2.6980   1.3848   2.1574

          k = 0.4245-0.3592 0.0000 (  2448 PWs)   bands (ev):

   -22.9472 -21.1933 -16.3005 -11.2350  -7.9391  -4.2407   0.6590   1.9798

          k = 0.4249-0.2629 0.0000 (  2458 PWs)   bands (ev):

   -23.7839 -20.3481 -15.7538 -11.9476  -7.1348  -4.7683  -0.5070   0.8731

          k = 0.4253-0.1667 0.0000 (  2462 PWs)   bands (ev):

   -24.3859 -19.3412 -16.0023 -12.5290  -6.3168  -4.0002  -1.3450   0.0267

          k = 0.4257-0.0704 0.0000 (  2449 PWs)   bands (ev):

   -24.7265 -18.4674 -16.5752 -12.8898  -5.7862  -2.2263  -1.8095  -0.4442

          k = 0.4260 0.0258 0.0000 (  2472 PWs)   bands (ev):

   -24.7991 -18.7027 -16.2280 -12.9972  -5.8190  -1.8886  -0.6574  -0.5201

          k = 0.4264 0.1221 0.0000 (  2475 PWs)   bands (ev):

   -24.6096 -19.6036 -15.4189 -12.8504  -6.3320  -2.4141  -1.5779  -0.2162

          k =-0.5122-0.2620 0.0000 (  2494 PWs)   bands (ev):

   -23.3575 -21.4835 -15.2846 -11.8657  -7.8146  -3.1938   1.0513   1.1484

          k =-0.5118-0.1657 0.0000 (  2495 PWs)   bands (ev):

   -23.4898 -21.1214 -15.7212 -11.8832  -7.6580  -2.5300   0.2839   1.6395

          k =-0.5114-0.0695 0.0000 (  2481 PWs)   bands (ev):

   -23.6631 -20.3098 -16.7418 -11.8852  -7.3318  -0.8335  -0.2040   1.1257

          k =-0.5110 0.0268 0.0000 (  2474 PWs)   bands (ev):

   -23.6659 -19.6206 -17.6250 -11.7869  -7.1756  -0.4480  -0.2996   0.9709

          k =-0.5106 0.1230 0.0000 (  2464 PWs)   bands (ev):

   -23.4344 -20.1387 -17.2080 -11.5545  -7.4302  -2.5712  -0.0349   1.2637

          k =-0.5102 0.2193 0.0000 (  2448 PWs)   bands (ev):

   -22.9652 -21.1649 -16.3147 -11.2528  -7.9146  -4.2351   0.6406   1.9605

          k =-0.5145-0.8395 0.0000 (  2430 PWs)   bands (ev):

   -22.4747 -21.8685 -15.9097 -11.0935  -8.1692  -4.8844   1.5720   1.7247

     the Fermi energy is   -10.0481 ev

!    total energy              =     -22.79524886 Ry
     Harris-Foulkes estimate   =     -22.79524887 Ry
     estimated scf accuracy    <          6.0E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -1104.41245462 Ry
     hartree contribution      =     551.28381279 Ry
     xc contribution           =      -6.66810987 Ry
     ewald contribution        =     537.00137394 Ry
     smearing contrib. (-TS)   =       0.00012890 Ry

     convergence has been achieved in   9 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01522734   -0.00444539    0.00000000
     atom    2 type  1   force =     0.01522734    0.00444539    0.00000000

     Total force =     0.022434     Total SCF correction =     0.000008


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -88.92
  -0.00080837  -0.00023193   0.00000000       -118.92    -34.12      0.00
  -0.00023193  -0.00100505   0.00000000        -34.12   -147.85      0.00
   0.00000000   0.00000000   0.00000000          0.00      0.00      0.00


     number of scf cycles    =   2
     number of bfgs steps    =   1

     enthalpy old            =     -22.7502424283 Ry
     enthalpy new            =     -22.7952488596 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.1767103963 bohr
     new conv_thr            =       0.0000000015 Ry

     new unit-cell volume =    602.01649 a.u.^3 (    89.20964 Ang^3 )
     density =      0.44713 g/cm^3

CELL_PARAMETERS (angstrom)
   2.520329526  -0.028493749   0.000000000
  -1.159666538   2.225362056   0.000000000
   0.000000000   0.000000000  16.000000000

ATOMIC_POSITIONS (angstrom)
C       -0.054183296  -0.026912609   0.000000000
C        0.037685546   1.457337105   0.000000000



     Writing output data file graphene_bc3_vc-relax_p002.save
     Check: negative starting charge=   -0.000225
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000315

     negative rho (up, down):  5.557E-04 0.000E+00
     extrapolated charge    7.47278, renormalised to    7.98000

     total cpu time spent up to now is       84.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     ethr =  1.00E-06,  avg # of iterations = 23.8

     negative rho (up, down):  3.085E-05 0.000E+00

     total cpu time spent up to now is       98.4 secs

     total energy              =     -23.29861209 Ry
     Harris-Foulkes estimate   =     -94.82417377 Ry
     estimated scf accuracy    <       0.00830172 Ry

     iteration #  2     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.04E-04,  avg # of iterations = 16.9

     negative rho (up, down):  3.674E-05 0.000E+00

     total cpu time spent up to now is      106.6 secs

     total energy              =     -22.82585358 Ry
     Harris-Foulkes estimate   =     -22.82699298 Ry
     estimated scf accuracy    <       0.00380081 Ry

     iteration #  3     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  4.76E-05,  avg # of iterations = 13.3

     negative rho (up, down):  6.690E-05 0.000E+00

     total cpu time spent up to now is      110.2 secs

     total energy              =     -22.82565530 Ry
     Harris-Foulkes estimate   =     -22.82599115 Ry
     estimated scf accuracy    <       0.00113088 Ry

     iteration #  4     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.42E-05,  avg # of iterations = 12.8

     negative rho (up, down):  2.350E-04 0.000E+00

     total cpu time spent up to now is      113.9 secs

     total energy              =     -22.82574648 Ry
     Harris-Foulkes estimate   =     -22.82575010 Ry
     estimated scf accuracy    <       0.00007247 Ry

     iteration #  5     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  9.08E-07,  avg # of iterations = 17.4

     negative rho (up, down):  2.358E-04 0.000E+00

     total cpu time spent up to now is      119.4 secs

     total energy              =     -22.82582431 Ry
     Harris-Foulkes estimate   =     -22.82582420 Ry
     estimated scf accuracy    <       0.00000104 Ry

     iteration #  6     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.31E-08,  avg # of iterations =  9.9

     negative rho (up, down):  2.950E-04 0.000E+00

     total cpu time spent up to now is      123.3 secs

     total energy              =     -22.82583164 Ry
     Harris-Foulkes estimate   =     -22.82582980 Ry
     estimated scf accuracy    <       0.00000210 Ry

     iteration #  7     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.31E-08,  avg # of iterations =  5.7

     negative rho (up, down):  2.914E-04 0.000E+00

     total cpu time spent up to now is      125.4 secs

     total energy              =     -22.82583089 Ry
     Harris-Foulkes estimate   =     -22.82583194 Ry
     estimated scf accuracy    <       0.00000573 Ry

     iteration #  8     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  1.31E-08,  avg # of iterations =  2.2

     negative rho (up, down):  2.921E-04 0.000E+00

     total cpu time spent up to now is      127.1 secs

     total energy              =     -22.82582988 Ry
     Harris-Foulkes estimate   =     -22.82583098 Ry
     estimated scf accuracy    <       0.00000329 Ry

     iteration #  9     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged
     ethr =  1.31E-08,  avg # of iterations =  1.6

     negative rho (up, down):  2.912E-04 0.000E+00

     total cpu time spent up to now is      128.8 secs

     total energy              =     -22.82583027 Ry
     Harris-Foulkes estimate   =     -22.82582994 Ry
     estimated scf accuracy    <       0.00000146 Ry

     iteration # 10     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  1.31E-08,  avg # of iterations =  1.3

     negative rho (up, down):  2.901E-04 0.000E+00

     total cpu time spent up to now is      130.3 secs

     total energy              =     -22.82582957 Ry
     Harris-Foulkes estimate   =     -22.82583030 Ry
     estimated scf accuracy    <       0.00000204 Ry

     iteration # 11     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  1.31E-08,  avg # of iterations =  2.3

     negative rho (up, down):  2.910E-04 0.000E+00

     total cpu time spent up to now is      132.0 secs

     total energy              =     -22.82582941 Ry
     Harris-Foulkes estimate   =     -22.82582965 Ry
     estimated scf accuracy    <       0.00000067 Ry

     iteration # 12     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.38E-09,  avg # of iterations =  2.1

     negative rho (up, down):  2.912E-04 0.000E+00

     total cpu time spent up to now is      133.7 secs

     total energy              =     -22.82582945 Ry
     Harris-Foulkes estimate   =     -22.82582948 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration # 13     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.31E-09,  avg # of iterations =  3.4

     negative rho (up, down):  2.909E-04 0.000E+00

     total cpu time spent up to now is      135.7 secs

     total energy              =     -22.82582954 Ry
     Harris-Foulkes estimate   =     -22.82582950 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration # 14     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.37E-10,  avg # of iterations =  2.4

     negative rho (up, down):  2.924E-04 0.000E+00

     total cpu time spent up to now is      137.4 secs

     total energy              =     -22.82582946 Ry
     Harris-Foulkes estimate   =     -22.82582955 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration # 15     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.37E-10,  avg # of iterations =  5.7

     negative rho (up, down):  2.928E-04 0.000E+00

     total cpu time spent up to now is      140.1 secs

     total energy              =     -22.82582956 Ry
     Harris-Foulkes estimate   =     -22.82582955 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration # 16     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.37E-10,  avg # of iterations =  1.0

     negative rho (up, down):  2.927E-04 0.000E+00

     total cpu time spent up to now is      141.7 secs

     total energy              =     -22.82582954 Ry
     Harris-Foulkes estimate   =     -22.82582956 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration # 17     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.37E-10,  avg # of iterations =  1.0

     negative rho (up, down):  2.927E-04 0.000E+00

     total cpu time spent up to now is      143.2 secs

     total energy              =     -22.82582955 Ry
     Harris-Foulkes estimate   =     -22.82582954 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration # 18     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.37E-10,  avg # of iterations =  1.0

     negative rho (up, down):  2.927E-04 0.000E+00

     total cpu time spent up to now is      144.8 secs

     total energy              =     -22.82582953 Ry
     Harris-Foulkes estimate   =     -22.82582955 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration # 19     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.37E-10,  avg # of iterations =  1.0

     negative rho (up, down):  2.922E-04 0.000E+00

     total cpu time spent up to now is      146.3 secs

     total energy              =     -22.82582950 Ry
     Harris-Foulkes estimate   =     -22.82582953 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration # 20     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.37E-10,  avg # of iterations =  1.0

     negative rho (up, down):  2.920E-04 0.000E+00

     total cpu time spent up to now is      147.9 secs

     total energy              =     -22.82582949 Ry
     Harris-Foulkes estimate   =     -22.82582950 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 21     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.07E-10,  avg # of iterations =  1.3

     negative rho (up, down):  2.920E-04 0.000E+00

     total cpu time spent up to now is      149.6 secs

     total energy              =     -22.82582949 Ry
     Harris-Foulkes estimate   =     -22.82582949 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 22     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-10,  avg # of iterations =  3.1

     negative rho (up, down):  2.918E-04 0.000E+00

     total cpu time spent up to now is      151.4 secs

     total energy              =     -22.82582949 Ry
     Harris-Foulkes estimate   =     -22.82582950 Ry
     estimated scf accuracy    <          5.5E-09 Ry

     iteration # 23     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.87E-11,  avg # of iterations =  3.7

     negative rho (up, down):  2.920E-04 0.000E+00

     total cpu time spent up to now is      153.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2441 PWs)   bands (ev):

   -28.2953 -16.6791 -13.1173 -12.2927  -5.9656  -4.6064  -3.7680  -2.3266

          k = 0.0011 0.0997 0.0000 (  2455 PWs)   bands (ev):

   -28.1424 -16.4996 -13.5157 -12.8304  -5.7588  -4.3977  -3.5621  -2.1353

          k = 0.0023 0.1993 0.0000 (  2456 PWs)   bands (ev):

   -27.6857 -15.9665 -14.8819 -13.7431  -5.1390  -3.7721  -2.9520  -1.9906

          k = 0.0034 0.2990 0.0000 (  2457 PWs)   bands (ev):

   -26.9312 -16.8560 -15.1001 -14.5439  -4.1146  -2.9747  -2.7330  -2.1635

          k = 0.0045 0.3987 0.0000 (  2470 PWs)   bands (ev):

   -25.8938 -18.9349 -15.1906 -13.9532  -5.0358  -2.6829  -2.4361  -1.2530

          k = 0.0056 0.4983 0.0000 (  2483 PWs)   bands (ev):

   -24.6185 -20.8852 -15.6071 -12.6917  -6.9279  -2.6812  -0.8210   0.6056

          k =-0.0068-0.5980 0.0000 (  2494 PWs)   bands (ev):

   -23.5852 -22.1508 -15.7502 -11.9747  -7.8700  -2.7577   1.3236   1.3900

          k = 0.0880 0.0459 0.0000 (  2455 PWs)   bands (ev):

   -28.1444 -16.4989 -13.7156 -12.6131  -5.7604  -4.3996  -3.5637  -1.8189

          k = 0.0891 0.1455 0.0000 (  2459 PWs)   bands (ev):

   -27.8497 -16.1515 -14.5297 -13.4182  -5.3598  -3.9950  -3.1656  -1.5074

          k = 0.0903 0.2452 0.0000 (  2459 PWs)   bands (ev):

   -27.2542 -15.9278 -15.4586 -14.5585  -4.5473  -3.1732  -2.4072  -2.1827

          k = 0.0914 0.3449 0.0000 (  2455 PWs)   bands (ev):

   -26.3674 -17.8184 -15.4146 -14.4510  -4.1348  -3.3124  -1.9495  -1.5191

          k = 0.0925 0.4445 0.0000 (  2464 PWs)   bands (ev):

   -25.2130 -19.8010 -15.9697 -13.2145  -6.0788  -1.8659  -1.6643  -0.2744

          k = 0.0936 0.5442 0.0000 (  2483 PWs)   bands (ev):

   -23.9000 -21.5707 -16.2341 -12.0647  -7.6263  -2.0301   0.2919   1.7277

          k = 0.0812-0.5521 0.0000 (  2495 PWs)   bands (ev):

   -23.8160 -21.6713 -16.2032 -12.0284  -7.6559  -2.0769   0.4394   1.8664

          k = 0.0824-0.4525 0.0000 (  2475 PWs)   bands (ev):

   -25.1248 -19.9322 -15.8863 -13.1527  -6.1139  -1.9900  -1.5654  -0.1575

          k = 0.0835-0.3528 0.0000 (  2463 PWs)   bands (ev):

   -26.2969 -17.9282 -15.3177 -14.3934  -4.1332  -3.2226  -1.9059  -1.7164

          k = 0.0846-0.2531 0.0000 (  2453 PWs)   bands (ev):

   -27.2035 -15.9017 -15.4139 -14.5792  -4.4838  -3.1098  -2.3673  -2.1039

          k = 0.0857-0.1535 0.0000 (  2452 PWs)   bands (ev):

   -27.8193 -16.1237 -14.1203 -13.8294  -5.3214  -3.9566  -3.1306  -2.0912

          k = 0.0869-0.0538 0.0000 (  2430 PWs)   bands (ev):

   -28.1343 -16.4895 -13.4927 -12.8438  -5.7474  -4.3866  -3.5516  -2.2410

          k = 0.1760 0.0917 0.0000 (  2456 PWs)   bands (ev):

   -27.6935 -15.9631 -15.2250 -13.3506  -5.1454  -3.7788  -2.9548  -1.5654

          k = 0.1771 0.1914 0.0000 (  2459 PWs)   bands (ev):

   -27.2599 -16.1459 -15.4550 -14.3059  -4.5521  -3.1784  -2.3940  -2.2651

          k = 0.1783 0.2911 0.0000 (  2449 PWs)   bands (ev):

   -26.5314 -17.2216 -15.7475 -14.6154  -3.7817  -3.5492  -2.1618  -1.3883

          k = 0.1794 0.3907 0.0000 (  2454 PWs)   bands (ev):

   -25.5239 -18.7007 -16.8428 -13.4908  -5.4767  -2.1489  -0.7440  -0.0700

          k = 0.1805 0.4904 0.0000 (  2469 PWs)   bands (ev):

   -24.2812 -20.4511 -17.3623 -12.2198  -7.1430  -0.3960  -0.1695   1.0439

          k = 0.1816 0.5901 0.0000 (  2481 PWs)   bands (ev):

   -23.1897 -21.7614 -17.4895 -11.4130  -8.0795  -0.3293   1.4643   1.8234

          k = 0.1692-0.5063 0.0000 (  2481 PWs)   bands (ev):

   -24.0959 -20.6856 -17.2865 -12.1099  -7.2001  -0.3518  -0.1111   1.2833

          k = 0.1704-0.4066 0.0000 (  2472 PWs)   bands (ev):

   -25.3645 -18.8829 -16.7746 -13.3703  -5.4724  -1.9449  -0.5667  -0.2991

          k = 0.1715-0.3070 0.0000 (  2460 PWs)   bands (ev):

   -26.4103 -17.0758 -15.9689 -14.5136  -3.6754  -3.3947  -2.0114  -1.2626

          k = 0.1726-0.2073 0.0000 (  2443 PWs)   bands (ev):

   -27.1789 -15.5999 -15.3827 -14.9167  -4.4495  -3.0755  -2.3133  -2.0936

          k = 0.1738-0.1076 0.0000 (  2438 PWs)   bands (ev):

   -27.6530 -15.9261 -14.6693 -13.9650  -5.0943  -3.7279  -2.9069  -2.5585

          k = 0.1749-0.0079 0.0000 (  2452 PWs)   bands (ev):

   -27.8252 -16.1216 -14.5894 -13.3310  -5.3260  -3.9610  -3.1333  -1.6612

          k = 0.2640 0.1376 0.0000 (  2457 PWs)   bands (ev):

   -26.9482 -17.1580 -15.0885 -14.1621  -4.1282  -3.1213  -2.7463  -1.7825

          k = 0.2651 0.2372 0.0000 (  2455 PWs)   bands (ev):

   -26.3816 -18.0696 -15.0962 -14.4359  -4.2644  -3.3337  -1.9570  -1.2231

          k = 0.2663 0.3369 0.0000 (  2454 PWs)   bands (ev):

   -25.5314 -18.8821 -16.6284 -13.4757  -5.5608  -2.1591  -0.7537   0.4189

          k = 0.2674 0.4366 0.0000 (  2461 PWs)   bands (ev):

   -24.4251 -19.7086 -18.1256 -12.2708  -6.9517  -0.6272   0.7600   1.1644

          k = 0.2685 0.5363 0.0000 (  2467 PWs)   bands (ev):

   -23.1621 -20.9097 -18.8497 -11.0382  -8.2448   0.8274   1.5222   1.9212

          k = 0.2696 0.6359 0.0000 (  2476 PWs)   bands (ev):

   -22.9148 -21.1585 -18.8469 -10.9244  -8.2969   0.9257   1.6976   1.9971

          k = 0.2572-0.4604 0.0000 (  2474 PWs)   bands (ev):

   -24.1627 -19.8022 -18.2936 -12.0962  -6.9347  -0.2998   0.6208   1.1003

          k = 0.2584-0.3608 0.0000 (  2449 PWs)   bands (ev):

   -25.3208 -18.6195 -17.1122 -13.3122  -5.4058  -1.8994  -1.2876  -0.4642

          k = 0.2595-0.2611 0.0000 (  2441 PWs)   bands (ev):

   -26.2301 -17.5954 -15.7623 -14.3079  -3.9949  -3.1510  -2.7070  -1.7436

          k = 0.2606-0.1614 0.0000 (  2430 PWs)   bands (ev):

   -26.8571 -16.5780 -15.0079 -14.9035  -4.0129  -3.0860  -2.8288  -2.6100

          k = 0.2618-0.0618 0.0000 (  2443 PWs)   bands (ev):

   -27.1885 -15.9110 -15.3788 -14.5840  -4.4581  -3.0842  -2.2809  -2.2250

          k = 0.2629 0.0379 0.0000 (  2453 PWs)   bands (ev):

   -27.2188 -16.2809 -15.4062 -14.1440  -4.4965  -3.1218  -2.3998  -2.2282

          k = 0.3520 0.1834 0.0000 (  2470 PWs)   bands (ev):

   -25.9206 -19.1842 -14.8362 -13.9192  -5.2541  -2.6979  -2.1212  -1.2820

          k = 0.3531 0.2831 0.0000 (  2464 PWs)   bands (ev):

   -25.2337 -20.0314 -15.6497 -13.1656  -6.2951  -1.7594  -1.4888  -0.3002

          k = 0.3543 0.3828 0.0000 (  2469 PWs)   bands (ev):

   -24.2876 -20.6702 -17.0952 -12.1531  -7.3380  -0.4213   0.1445   1.0457

          k = 0.3554 0.4824 0.0000 (  2467 PWs)   bands (ev):

   -23.1435 -21.1042 -18.6578 -10.9556  -8.3950   0.8561   1.5091   2.2307

          k = 0.3565 0.5821 0.0000 (  2475 PWs)   bands (ev):

   -22.0378 -21.5697 -19.6166  -9.7657  -9.4344   0.7031   2.0635   2.9832

          k = 0.3576 0.6818 0.0000 (  2462 PWs)   bands (ev):

   -22.7717 -21.1020 -19.0640 -10.7624  -8.3725   0.5182   0.8874   2.0429

          k = 0.3453-0.4146 0.0000 (  2464 PWs)   bands (ev):

   -23.9686 -20.4553 -17.6963 -11.9419  -7.1602  -1.5221  -0.0176   1.3451

          k = 0.3464-0.3149 0.0000 (  2462 PWs)   bands (ev):

   -24.9913 -19.6547 -16.3751 -12.9801  -5.9913  -3.0637  -1.4242  -0.0041

          k = 0.3475-0.2152 0.0000 (  2460 PWs)   bands (ev):

   -25.7587 -18.6793 -15.6356 -13.7847  -4.9020  -3.5204  -2.4855  -1.0867

          k = 0.3486-0.1156 0.0000 (  2441 PWs)   bands (ev):

   -26.2428 -17.6899 -15.6527 -14.3006  -4.0703  -3.1584  -2.6209  -1.7620

          k = 0.3498-0.0159 0.0000 (  2460 PWs)   bands (ev):

   -26.4322 -17.4264 -15.5739 -14.4994  -3.8312  -3.4162  -2.0278  -1.2590

          k = 0.3509 0.0838 0.0000 (  2463 PWs)   bands (ev):

   -26.3237 -18.2163 -14.9470 -14.3707  -4.3332  -3.2535  -1.8777  -1.3206

          k = 0.4400 0.2293 0.0000 (  2483 PWs)   bands (ev):

   -24.6434 -21.1091 -15.2703 -12.5981  -7.2298  -2.3600  -0.8693   0.5587

          k = 0.4411 0.3290 0.0000 (  2483 PWs)   bands (ev):

   -23.8923 -21.8175 -15.9188 -11.9281  -7.9593  -1.7097   0.2485   1.6921

          k = 0.4423 0.4286 0.0000 (  2481 PWs)   bands (ev):

   -23.1140 -22.0708 -17.2082 -11.2380  -8.4215   0.0035   1.4775   1.8271

          k = 0.4434 0.5283 0.0000 (  2476 PWs)   bands (ev):

   -22.8898 -21.4183 -18.5906 -10.7669  -8.5682   1.0084   1.8489   1.9046

          k = 0.4445 0.6280 0.0000 (  2462 PWs)   bands (ev):

   -22.7822 -21.1815 -18.9684 -10.6944  -8.4878   0.5399   0.9369   1.9463

          k = 0.4457 0.7276 0.0000 (  2459 PWs)   bands (ev):

   -22.7222 -21.9026 -17.8658 -11.0550  -8.2068  -1.5969   1.5163   2.2234

          k = 0.4333-0.3687 0.0000 (  2448 PWs)   bands (ev):

   -23.5276 -21.5606 -16.6925 -11.7117  -7.6450  -3.2479   0.6703   2.0767

          k = 0.4344-0.2690 0.0000 (  2458 PWs)   bands (ev):

   -24.3855 -20.7147 -16.1013 -12.4115  -6.8603  -3.8164  -0.5644   0.8683

          k = 0.4355-0.1694 0.0000 (  2462 PWs)   bands (ev):

   -25.0057 -19.6733 -16.3427 -12.9691  -6.0445  -3.0180  -1.4417  -0.0212

          k = 0.4366-0.0697 0.0000 (  2449 PWs)   bands (ev):

   -25.3471 -18.7962 -16.8995 -13.2892  -5.5412  -1.9205  -1.1487  -0.4999

          k = 0.4378 0.0300 0.0000 (  2472 PWs)   bands (ev):

   -25.3981 -19.1559 -16.4329 -13.3316  -5.6882  -1.9804  -0.5709   0.1055

          k = 0.4389 0.1296 0.0000 (  2475 PWs)   bands (ev):

   -25.1594 -20.1634 -15.5523 -13.0916  -6.3801  -1.6759  -1.5485  -0.2046

          k =-0.5280-0.2752 0.0000 (  2494 PWs)   bands (ev):

   -23.5221 -22.4536 -15.4193 -11.7999  -8.2599  -2.4394   1.2790   1.2957

          k =-0.5269-0.1755 0.0000 (  2495 PWs)   bands (ev):

   -23.8132 -21.9162 -15.8853 -11.8792  -8.0137  -1.7365   0.3727   1.8147

          k =-0.5258-0.0758 0.0000 (  2481 PWs)   bands (ev):

   -24.1242 -20.9133 -16.9857 -12.0085  -7.4853  -0.1875   0.0652   1.2511

          k =-0.5246 0.0238 0.0000 (  2474 PWs)   bands (ev):

   -24.1952 -20.0369 -18.0081 -12.0355  -7.1247  -0.3338   0.7906   1.0538

          k =-0.5235 0.1235 0.0000 (  2464 PWs)   bands (ev):

   -23.9940 -20.4905 -17.6324 -11.9110  -7.2508  -1.4699  -0.0503   1.3398

          k =-0.5224 0.2232 0.0000 (  2448 PWs)   bands (ev):

   -23.5401 -21.5556 -16.6855 -11.7024  -7.6684  -3.2341   0.6509   2.0600

          k =-0.5348-0.8732 0.0000 (  2430 PWs)   bands (ev):

   -23.1042 -22.2249 -16.2603 -11.5902  -7.8920  -3.9188   1.6834   1.7401

     the Fermi energy is    -9.8689 ev

!    total energy              =     -22.82582950 Ry
     Harris-Foulkes estimate   =     -22.82582950 Ry
     estimated scf accuracy    <          8.0E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -1174.61466986 Ry
     hartree contribution      =     586.34755125 Ry
     xc contribution           =      -6.78963827 Ry
     ewald contribution        =     572.23094085 Ry
     smearing contrib. (-TS)   =      -0.00001347 Ry

     convergence has been achieved in  23 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.03534270    0.01842060    0.00000000
     atom    2 type  1   force =    -0.03534270   -0.01842060    0.00000000

     Total force =     0.056364     Total SCF correction =     0.000007


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -56.94
  -0.00051546  -0.00017703   0.00000000        -75.83    -26.04      0.00
  -0.00017703  -0.00064574   0.00000000        -26.04    -94.99      0.00
   0.00000000   0.00000000   0.00000000          0.00      0.00      0.00


     number of scf cycles    =   3
     number of bfgs steps    =   2

     enthalpy old            =     -22.7952488596 Ry
     enthalpy new            =     -22.8258294954 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.2668451387 bohr
     new conv_thr            =       0.0000000035 Ry

     new unit-cell volume =    547.60865 a.u.^3 (    81.14723 Ang^3 )
     density =      0.49156 g/cm^3

CELL_PARAMETERS (angstrom)
   2.421824345  -0.056497313   0.000000000
  -1.140502493   2.120771959   0.000000000
   0.000000000   0.000000000  16.000000000

ATOMIC_POSITIONS (angstrom)
C       -0.045317992  -0.023316334   0.000000000
C        0.012551977   1.377975469   0.000000000



     Writing output data file graphene_bc3_vc-relax_p002.save
     Check: negative starting charge=   -0.000315
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000402

     negative rho (up, down):  3.785E-04 0.000E+00
     extrapolated charge    7.18516, renormalised to    7.98000

     total cpu time spent up to now is      154.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     ethr =  1.00E-06,  avg # of iterations = 37.6

     negative rho (up, down):  2.324E-06 0.000E+00

     total cpu time spent up to now is      173.9 secs

     total energy              =     -25.38193765 Ry
     Harris-Foulkes estimate   =    -144.99568259 Ry
     estimated scf accuracy    <       0.54892565 Ry

     iteration #  2     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.88E-03,  avg # of iterations =  7.3

     negative rho (up, down):  6.168E-06 0.000E+00

     total cpu time spent up to now is      177.2 secs

     total energy              =     -22.89345445 Ry
     Harris-Foulkes estimate   =     -23.12140168 Ry
     estimated scf accuracy    <       0.41921312 Ry

     iteration #  3     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.25E-03,  avg # of iterations =  1.8

     negative rho (up, down):  1.360E-05 0.000E+00

     total cpu time spent up to now is      178.9 secs

     total energy              =     -22.81953110 Ry
     Harris-Foulkes estimate   =     -22.90682619 Ry
     estimated scf accuracy    <       0.13892983 Ry

     iteration #  4     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-03,  avg # of iterations =  8.7

     negative rho (up, down):  1.398E-05 0.000E+00

     total cpu time spent up to now is      181.6 secs

     total energy              =     -22.84224323 Ry
     Harris-Foulkes estimate   =     -22.84233654 Ry
     estimated scf accuracy    <       0.02203384 Ry

     iteration #  5     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  2.76E-04,  avg # of iterations = 11.7

     negative rho (up, down):  1.390E-05 0.000E+00

     total cpu time spent up to now is      185.8 secs

     total energy              =     -22.85255954 Ry
     Harris-Foulkes estimate   =     -22.85213733 Ry
     estimated scf accuracy    <       0.01925047 Ry

     iteration #  6     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.41E-04,  avg # of iterations =  1.2

     negative rho (up, down):  1.528E-05 0.000E+00

     total cpu time spent up to now is      187.3 secs

     total energy              =     -22.84921123 Ry
     Harris-Foulkes estimate   =     -22.85292043 Ry
     estimated scf accuracy    <       0.01971393 Ry

     iteration #  7     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.41E-04,  avg # of iterations =  1.0

     negative rho (up, down):  2.432E-05 0.000E+00

     total cpu time spent up to now is      188.9 secs

     total energy              =     -22.84390360 Ry
     Harris-Foulkes estimate   =     -22.84948841 Ry
     estimated scf accuracy    <       0.01486815 Ry

     iteration #  8     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.86E-04,  avg # of iterations =  1.0

     negative rho (up, down):  3.855E-04 0.000E+00

     total cpu time spent up to now is      190.4 secs

     total energy              =     -22.84344978 Ry
     Harris-Foulkes estimate   =     -22.84414679 Ry
     estimated scf accuracy    <       0.00691677 Ry

     iteration #  9     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  8.67E-05,  avg # of iterations = 12.4

     negative rho (up, down):  1.736E-04 0.000E+00

     total cpu time spent up to now is      193.9 secs

     total energy              =     -22.84484958 Ry
     Harris-Foulkes estimate   =     -22.84385382 Ry
     estimated scf accuracy    <       0.00615473 Ry

     iteration # 10     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  7.71E-05,  avg # of iterations =  6.9

     negative rho (up, down):  8.895E-04 0.000E+00

     total cpu time spent up to now is      196.3 secs

     total energy              =     -22.84290615 Ry
     Harris-Foulkes estimate   =     -22.84500712 Ry
     estimated scf accuracy    <       0.00793110 Ry

     iteration # 11     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  7.71E-05,  avg # of iterations =  3.0

     negative rho (up, down):  3.943E-04 0.000E+00

     total cpu time spent up to now is      198.1 secs

     total energy              =     -22.84011910 Ry
     Harris-Foulkes estimate   =     -22.84303008 Ry
     estimated scf accuracy    <       0.00467179 Ry

     iteration # 12     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  5.85E-05,  avg # of iterations =  8.1

     negative rho (up, down):  2.227E-04 0.000E+00

     total cpu time spent up to now is      201.0 secs

     total energy              =     -22.84143255 Ry
     Harris-Foulkes estimate   =     -22.84083182 Ry
     estimated scf accuracy    <       0.00011795 Ry

     iteration # 13     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  1.48E-06,  avg # of iterations = 20.0

     negative rho (up, down):  3.327E-04 0.000E+00

     total cpu time spent up to now is      209.7 secs

     total energy              =     -22.84090310 Ry
     Harris-Foulkes estimate   =     -22.84313223 Ry
     estimated scf accuracy    <       0.00398289 Ry

     iteration # 14     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.48E-06,  avg # of iterations = 17.4

     negative rho (up, down):  3.769E-04 0.000E+00

     total cpu time spent up to now is      215.6 secs

     total energy              =     -22.84126134 Ry
     Harris-Foulkes estimate   =     -22.84133601 Ry
     estimated scf accuracy    <       0.00013813 Ry

     iteration # 15     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.48E-06,  avg # of iterations = 11.9

     negative rho (up, down):  4.024E-04 0.000E+00

     total cpu time spent up to now is      218.6 secs

     total energy              =     -22.84128285 Ry
     Harris-Foulkes estimate   =     -22.84128281 Ry
     estimated scf accuracy    <       0.00001073 Ry

     iteration # 16     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.34E-07,  avg # of iterations =  9.8

     negative rho (up, down):  4.271E-04 0.000E+00

     total cpu time spent up to now is      222.0 secs

     total energy              =     -22.84133038 Ry
     Harris-Foulkes estimate   =     -22.84130852 Ry
     estimated scf accuracy    <       0.00002522 Ry

     iteration # 17     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  1.34E-07,  avg # of iterations =  5.2

     negative rho (up, down):  4.413E-04 0.000E+00

     total cpu time spent up to now is      224.1 secs

     total energy              =     -22.84143193 Ry
     Harris-Foulkes estimate   =     -22.84133318 Ry
     estimated scf accuracy    <       0.00006810 Ry

     iteration # 18     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-07,  avg # of iterations =  6.9

     negative rho (up, down):  4.396E-04 0.000E+00

     total cpu time spent up to now is      227.1 secs

     total energy              =     -22.84144612 Ry
     Harris-Foulkes estimate   =     -22.84145267 Ry
     estimated scf accuracy    <       0.00032127 Ry

     iteration # 19     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-07,  avg # of iterations =  1.3

     negative rho (up, down):  4.402E-04 0.000E+00

     total cpu time spent up to now is      228.6 secs

     total energy              =     -22.84136111 Ry
     Harris-Foulkes estimate   =     -22.84144636 Ry
     estimated scf accuracy    <       0.00031009 Ry

     iteration # 20     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-07,  avg # of iterations =  3.5

     negative rho (up, down):  4.112E-04 0.000E+00

     total cpu time spent up to now is      230.8 secs

     total energy              =     -22.84127506 Ry
     Harris-Foulkes estimate   =     -22.84136667 Ry
     estimated scf accuracy    <       0.00014782 Ry

     iteration # 21     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-07,  avg # of iterations =  5.8

     negative rho (up, down):  4.096E-04 0.000E+00

     total cpu time spent up to now is      233.5 secs

     total energy              =     -22.84129871 Ry
     Harris-Foulkes estimate   =     -22.84129898 Ry
     estimated scf accuracy    <       0.00000068 Ry

     iteration # 22     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.56E-09,  avg # of iterations =  5.7

     negative rho (up, down):  4.057E-04 0.000E+00

     total cpu time spent up to now is      236.3 secs

     total energy              =     -22.84129938 Ry
     Harris-Foulkes estimate   =     -22.84129948 Ry
     estimated scf accuracy    <       0.00000020 Ry

     iteration # 23     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.48E-09,  avg # of iterations =  4.4

     negative rho (up, down):  4.038E-04 0.000E+00

     total cpu time spent up to now is      238.7 secs

     total energy              =     -22.84129950 Ry
     Harris-Foulkes estimate   =     -22.84129950 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 24     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.84E-10,  avg # of iterations =  4.7

     negative rho (up, down):  4.042E-04 0.000E+00

     total cpu time spent up to now is      241.1 secs

     total energy              =     -22.84129950 Ry
     Harris-Foulkes estimate   =     -22.84129951 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 25     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.79E-10,  avg # of iterations =  1.0

     negative rho (up, down):  4.045E-04 0.000E+00

     total cpu time spent up to now is      242.6 secs

     total energy              =     -22.84129950 Ry
     Harris-Foulkes estimate   =     -22.84129950 Ry
     estimated scf accuracy    <          3.9E-09 Ry

     iteration # 26     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.87E-11,  avg # of iterations =  3.9

     negative rho (up, down):  4.045E-04 0.000E+00

     total cpu time spent up to now is      244.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2441 PWs)   bands (ev):

   -29.5138 -17.7167 -12.9946 -12.5473  -6.5066  -5.1415  -4.2042  -2.2794

          k = 0.0025 0.1053 0.0000 (  2455 PWs)   bands (ev):

   -29.3451 -17.5113 -13.4572 -13.0975  -6.2755  -4.9083  -3.9739  -2.0493

          k = 0.0049 0.2106 0.0000 (  2456 PWs)   bands (ev):

   -28.8406 -16.9006 -15.0084 -14.0380  -5.5822  -4.2084  -3.2855  -1.3643

          k = 0.0074 0.3159 0.0000 (  2457 PWs)   bands (ev):

   -28.0060 -17.1414 -15.9040 -14.9667  -4.4319  -3.0446  -2.2929  -1.9235

          k = 0.0098 0.4212 0.0000 (  2470 PWs)   bands (ev):

   -26.8519 -19.4010 -15.7318 -14.5737  -4.5518  -2.8094  -1.6064  -1.3199

          k = 0.0123 0.5264 0.0000 (  2483 PWs)   bands (ev):

   -25.4025 -21.5706 -16.2243 -13.0791  -6.7998  -1.7475  -0.7387   0.6968

          k =-0.0147-0.6317 0.0000 (  2494 PWs)   bands (ev):

   -23.9922 -23.2293 -16.3932 -12.1897  -7.9583  -1.8085   1.6920   1.7239

          k = 0.0922 0.0496 0.0000 (  2455 PWs)   bands (ev):

   -29.3477 -17.5128 -13.6355 -12.9118  -6.2782  -4.9110  -3.9763  -2.0520

          k = 0.0947 0.1549 0.0000 (  2459 PWs)   bands (ev):

   -29.0146 -17.1073 -14.5685 -13.7306  -5.8197  -4.4482  -3.5201  -1.5955

          k = 0.0971 0.2602 0.0000 (  2459 PWs)   bands (ev):

   -28.3487 -16.3053 -16.1474 -14.9307  -4.9003  -3.5187  -2.6125  -1.2115

          k = 0.0996 0.3654 0.0000 (  2455 PWs)   bands (ev):

   -27.3581 -18.2245 -15.8936 -15.1362  -3.6008  -3.3925  -2.1264  -1.2364

          k = 0.1020 0.4707 0.0000 (  2464 PWs)   bands (ev):

   -26.0587 -20.4032 -16.5507 -13.6889  -5.7921  -1.6991  -0.9076  -0.2387

          k = 0.1045 0.5760 0.0000 (  2483 PWs)   bands (ev):

   -24.5023 -22.4379 -16.8816 -12.3091  -7.6538  -1.0661   0.5623   2.0372

          k = 0.0775-0.5821 0.0000 (  2495 PWs)   bands (ev):

   -24.4660 -22.4802 -16.8712 -12.2983  -7.6600  -1.0889   0.6109   2.0848

          k = 0.0799-0.4769 0.0000 (  2475 PWs)   bands (ev):

   -26.0266 -20.4499 -16.5237 -13.6707  -5.7934  -1.6650  -0.9715  -0.2004

          k = 0.0824-0.3716 0.0000 (  2463 PWs)   bands (ev):

   -27.3330 -18.2571 -15.8685 -15.1192  -3.5787  -3.3687  -2.0984  -1.2146

          k = 0.0848-0.2663 0.0000 (  2453 PWs)   bands (ev):

   -28.3309 -16.2919 -16.1018 -14.9784  -4.8796  -3.4980  -2.5937  -1.1696

          k = 0.0873-0.1610 0.0000 (  2452 PWs)   bands (ev):

   -29.0040 -17.0989 -14.2890 -14.0160  -5.8074  -4.4359  -3.5086  -1.5863

          k = 0.0897-0.0557 0.0000 (  2430 PWs)   bands (ev):

   -29.3441 -17.5099 -13.4542 -13.0984  -6.2741  -4.9068  -3.9724  -2.0475

          k = 0.1844 0.0992 0.0000 (  2456 PWs)   bands (ev):

   -28.8509 -16.9060 -15.2601 -13.7566  -5.5931  -4.2194  -3.2953  -1.3730

          k = 0.1869 0.2045 0.0000 (  2459 PWs)   bands (ev):

   -28.3564 -16.3274 -16.3048 -14.7276  -4.9086  -3.5268  -2.6192  -1.2631

          k = 0.1893 0.3097 0.0000 (  2449 PWs)   bands (ev):

   -27.5345 -17.5378 -16.2716 -15.3291  -3.7656  -3.0359  -2.3678  -1.4960

          k = 0.1918 0.4150 0.0000 (  2454 PWs)   bands (ev):

   -26.3984 -19.1970 -17.4647 -14.0168  -5.0498  -2.1749  -0.7503   0.0250

          k = 0.1942 0.5203 0.0000 (  2469 PWs)   bands (ev):

   -24.9756 -21.1671 -18.0536 -12.5175  -7.0392  -0.1719   0.8244   1.3269

          k = 0.1967 0.6256 0.0000 (  2481 PWs)   bands (ev):

   -23.5783 -22.7824 -18.2270 -11.5667  -8.1603   0.7325   1.8423   2.2785

          k = 0.1697-0.5326 0.0000 (  2481 PWs)   bands (ev):

   -24.9057 -21.2530 -18.0302 -12.4866  -7.0409  -0.0918   0.7446   1.4164

          k = 0.1721-0.4273 0.0000 (  2472 PWs)   bands (ev):

   -26.3412 -19.2478 -17.4599 -13.9823  -5.0184  -2.1083  -0.6844   0.0749

          k = 0.1746-0.3220 0.0000 (  2460 PWs)   bands (ev):

   -27.4918 -17.4142 -16.4294 -15.2996  -3.7157  -2.9594  -2.3177  -1.4521

          k = 0.1770-0.2167 0.0000 (  2443 PWs)   bands (ev):

   -28.3279 -16.2875 -16.0661 -15.0176  -4.8752  -3.4936  -2.5885  -1.1625

          k = 0.1795-0.1114 0.0000 (  2438 PWs)   bands (ev):

   -28.8367 -16.8950 -14.9835 -14.0630  -5.5764  -4.2026  -3.2795  -1.3684

          k = 0.1819-0.0061 0.0000 (  2452 PWs)   bands (ev):

   -29.0117 -17.1032 -14.5816 -13.7138  -5.8154  -4.4439  -3.5159  -1.5898

          k = 0.2766 0.1487 0.0000 (  2457 PWs)   bands (ev):

   -28.0290 -17.3593 -15.9143 -14.6861  -4.4564  -3.0689  -2.3542  -2.0008

          k = 0.2791 0.2540 0.0000 (  2455 PWs)   bands (ev):

   -27.3785 -18.4210 -15.6353 -15.1433  -3.6578  -3.4637  -2.1481  -1.2551

          k = 0.2815 0.3593 0.0000 (  2454 PWs)   bands (ev):

   -26.4110 -19.3509 -17.2766 -14.0189  -5.1128  -2.1889  -0.7641   0.0146

          k = 0.2840 0.4646 0.0000 (  2461 PWs)   bands (ev):

   -25.1489 -20.2529 -18.9556 -12.6085  -6.7547  -0.4341   1.0197   1.3803

          k = 0.2864 0.5699 0.0000 (  2467 PWs)   bands (ev):

   -23.6589 -21.6782 -19.7427 -11.1508  -8.3083   1.0845   2.0334   3.0112

          k = 0.2889 0.6752 0.0000 (  2476 PWs)   bands (ev):

   -23.5547 -21.7800 -19.7465 -11.1236  -8.3049   1.0968   2.1444   2.9848

          k = 0.2619-0.4830 0.0000 (  2474 PWs)   bands (ev):

   -25.0539 -20.2412 -19.0674 -12.5633  -6.7071  -0.3274   1.1081   1.4334

          k = 0.2643-0.3777 0.0000 (  2449 PWs)   bands (ev):

   -26.3362 -19.2096 -17.5058 -13.9739  -5.0091  -2.1023  -0.6783   0.0774

          k = 0.2668-0.2724 0.0000 (  2441 PWs)   bands (ev):

   -27.3252 -18.2146 -15.9228 -15.1071  -3.5576  -3.3594  -2.0883  -1.2113

          k = 0.2692-0.1671 0.0000 (  2430 PWs)   bands (ev):

   -27.9971 -17.1074 -15.8910 -15.0085  -4.4188  -3.0321  -2.2663  -1.9233

          k = 0.2717-0.0618 0.0000 (  2443 PWs)   bands (ev):

   -28.3408 -16.2941 -16.1458 -14.9326  -4.8887  -3.5071  -2.6003  -1.2076

          k = 0.2741 0.0435 0.0000 (  2453 PWs)   bands (ev):

   -28.3514 -16.3474 -16.3002 -14.7020  -4.9013  -3.5196  -2.6128  -1.2678

          k = 0.3688 0.1983 0.0000 (  2470 PWs)   bands (ev):

   -26.8926 -19.5771 -15.4564 -14.5857  -4.7039  -2.8540  -1.4996  -1.1326

          k = 0.3713 0.3036 0.0000 (  2464 PWs)   bands (ev):

   -26.0964 -20.5720 -16.2868 -13.6929  -5.9408  -1.7388  -0.6021  -0.2511

          k = 0.3737 0.4089 0.0000 (  2469 PWs)   bands (ev):

   -25.0046 -21.3246 -17.8314 -12.5094  -7.1618  -0.2034   1.1182   1.3653

          k = 0.3762 0.5142 0.0000 (  2467 PWs)   bands (ev):

   -23.6730 -21.8090 -19.5847 -11.1293  -8.3863   1.1173   2.0271   3.3595

          k = 0.3786 0.6195 0.0000 (  2475 PWs)   bands (ev):

   -22.3624 -22.2797 -20.7588  -9.7273  -9.6612   0.8166   3.5405   3.6393

          k = 0.3811 0.7248 0.0000 (  2462 PWs)   bands (ev):

   -23.5401 -21.7622 -19.7806 -11.0987  -8.3181   1.0902   2.1442   2.8374

          k = 0.3541-0.4334 0.0000 (  2464 PWs)   bands (ev):

   -24.8919 -21.2185 -18.0841 -12.4618  -7.0376  -0.0791   0.6027   1.4188

          k = 0.3565-0.3281 0.0000 (  2462 PWs)   bands (ev):

   -26.0114 -20.4123 -16.5846 -13.6460  -5.7781  -1.6500  -1.0989  -0.1828

          k = 0.3590-0.2228 0.0000 (  2460 PWs)   bands (ev):

   -26.8361 -19.3678 -15.7860 -14.5498  -4.5334  -2.7893  -1.7018  -1.3288

          k = 0.3614-0.1175 0.0000 (  2441 PWs)   bands (ev):

   -27.3432 -18.2069 -15.9232 -15.1150  -3.5798  -3.3849  -2.1056  -1.2214

          k = 0.3639-0.0122 0.0000 (  2460 PWs)   bands (ev):

   -27.5226 -17.5707 -16.2424 -15.3130  -3.7483  -3.0451  -2.3505  -1.4789

          k = 0.3663 0.0930 0.0000 (  2463 PWs)   bands (ev):

   -27.3714 -18.4421 -15.6143 -15.1342  -3.6624  -3.4604  -2.1377  -1.2416

          k = 0.4610 0.2479 0.0000 (  2483 PWs)   bands (ev):

   -25.4643 -21.7096 -15.9516 -13.0781  -6.9847  -1.4061  -0.8000   0.6269

          k = 0.4635 0.3532 0.0000 (  2483 PWs)   bands (ev):

   -24.5577 -22.5773 -16.6223 -12.2882  -7.8480  -0.7088   0.4996   1.9753

          k = 0.4659 0.4585 0.0000 (  2481 PWs)   bands (ev):

   -23.6266 -22.9154 -18.0068 -11.5305  -8.3371   1.1311   1.8494   2.1954

          k = 0.4684 0.5638 0.0000 (  2476 PWs)   bands (ev):

   -23.6389 -21.8542 -19.5728 -11.1016  -8.4132   1.1348   2.0689   3.3650

          k = 0.4708 0.6691 0.0000 (  2462 PWs)   bands (ev):

   -23.6115 -21.7073 -19.7621 -11.0988  -8.3478   1.0950   2.0804   2.8493

          k = 0.4733 0.7744 0.0000 (  2459 PWs)   bands (ev):

   -23.5135 -22.8028 -18.2763 -11.5119  -8.1849   0.5724   1.8493   2.3297

          k = 0.4463-0.3838 0.0000 (  2448 PWs)   bands (ev):

   -24.4345 -22.4594 -16.9325 -12.2506  -7.6641  -1.2366   0.6409   2.1155

          k = 0.4487-0.2785 0.0000 (  2458 PWs)   bands (ev):

   -25.3759 -21.5455 -16.2852 -13.0381  -6.7949  -1.8878  -0.7077   0.7305

          k = 0.4512-0.1732 0.0000 (  2462 PWs)   bands (ev):

   -26.0343 -20.3845 -16.5977 -13.6537  -5.7903  -1.6687  -1.0455  -0.2105

          k = 0.4536-0.0679 0.0000 (  2449 PWs)   bands (ev):

   -26.3770 -19.2062 -17.4734 -13.9881  -5.0618  -2.1455  -0.7204   0.0494

          k = 0.4561 0.0373 0.0000 (  2472 PWs)   bands (ev):

   -26.3946 -19.3911 -17.2466 -13.9985  -5.1337  -2.1656  -0.7408   0.0383

          k = 0.4585 0.1426 0.0000 (  2475 PWs)   bands (ev):

   -26.0872 -20.5897 -16.2740 -13.6824  -5.9540  -1.7253  -0.6053  -0.2435

          k =-0.5532-0.2975 0.0000 (  2494 PWs)   bands (ev):

   -24.0546 -23.3623 -16.1213 -12.1597  -8.1775  -1.4552   1.5959   1.6217

          k =-0.5507-0.1922 0.0000 (  2495 PWs)   bands (ev):

   -24.5468 -22.5911 -16.6179 -12.2812  -7.8563  -0.7110   0.5149   1.9882

          k =-0.5483-0.0869 0.0000 (  2481 PWs)   bands (ev):

   -24.9840 -21.3573 -17.8159 -12.4886  -7.1847  -0.1736   1.1309   1.3762

          k =-0.5458 0.0184 0.0000 (  2474 PWs)   bands (ev):

   -25.1208 -20.3012 -18.9331 -12.5745  -6.7829  -0.3962   1.0569   1.4108

          k =-0.5434 0.1237 0.0000 (  2464 PWs)   bands (ev):

   -24.9413 -21.1670 -18.0900 -12.4723  -7.0589  -0.1282   0.6740   1.3584

          k =-0.5409 0.2289 0.0000 (  2448 PWs)   bands (ev):

   -24.4603 -22.4308 -16.9382 -12.2547  -7.6661  -1.2172   0.6082   2.0831

          k =-0.5679-0.9292 0.0000 (  2430 PWs)   bands (ev):

   -23.9258 -23.2425 -16.4560 -12.1313  -7.9692  -1.9552   1.7452   1.7633

     the Fermi energy is    -9.8935 ev

!    total energy              =     -22.84129950 Ry
     Harris-Foulkes estimate   =     -22.84129950 Ry
     estimated scf accuracy    <          1.7E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -1291.75307989 Ry
     hartree contribution      =     644.86290208 Ry
     xc contribution           =      -6.99191503 Ry
     ewald contribution        =     631.04088831 Ry
     smearing contrib. (-TS)   =      -0.00009497 Ry

     convergence has been achieved in  26 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01925726    0.01373803    0.00000000
     atom    2 type  1   force =    -0.01925726   -0.01373803    0.00000000

     Total force =     0.033454     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   17.94
   0.00017846  -0.00005031   0.00000000         26.25     -7.40      0.00
  -0.00005031   0.00018748   0.00000000         -7.40     27.58      0.00
   0.00000000   0.00000000   0.00000000          0.00      0.00      0.00


     number of scf cycles    =   4
     number of bfgs steps    =   3

     enthalpy old            =     -22.8258294954 Ry
     enthalpy new            =     -22.8412995021 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0528314962 bohr
     new conv_thr            =       0.0000000019 Ry

     new unit-cell volume =    558.70134 a.u.^3 (    82.79100 Ang^3 )
     density =      0.48180 g/cm^3

CELL_PARAMETERS (angstrom)
   2.443355885  -0.054733716   0.000000000
  -1.148672074   2.143489777   0.000000000
   0.000000000   0.000000000  16.000000000

ATOMIC_POSITIONS (angstrom)
C       -0.040787765  -0.020009306   0.000000000
C        0.009004192   1.389868772   0.000000000



     Writing output data file graphene_bc3_vc-relax_p002.save
     Check: negative starting charge=   -0.000402
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000388

     negative rho (up, down):  4.004E-04 0.000E+00
     extrapolated charge    8.13883, renormalised to    7.98000

     total cpu time spent up to now is      246.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     ethr =  1.00E-06,  avg # of iterations = 24.7

     total cpu time spent up to now is      259.4 secs

     total energy              =      29.37769904 Ry
     Harris-Foulkes estimate   =      -0.86617403 Ry
     estimated scf accuracy    <      58.10267171 Ry

     iteration #  2     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.00E-02,  avg # of iterations = 13.6

     total cpu time spent up to now is      264.8 secs

     total energy              =     -32.61247486 Ry
     Harris-Foulkes estimate   =     -52.28506284 Ry
     estimated scf accuracy    <      31.15469412 Ry

     iteration #  3     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.5

     total cpu time spent up to now is      266.6 secs

     total energy              =     -25.37129754 Ry
     Harris-Foulkes estimate   =     -32.73024011 Ry
     estimated scf accuracy    <      10.69854519 Ry

     iteration #  4     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.9

     total cpu time spent up to now is      268.2 secs

     total energy              =     -23.40052092 Ry
     Harris-Foulkes estimate   =     -25.45064820 Ry
     estimated scf accuracy    <       3.08935384 Ry

     iteration #  5     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.7

     total cpu time spent up to now is      270.0 secs

     total energy              =     -23.66237179 Ry
     Harris-Foulkes estimate   =     -23.51349826 Ry
     estimated scf accuracy    <       0.90584508 Ry

     iteration #  6     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

     total cpu time spent up to now is      271.6 secs

     total energy              =     -23.77066899 Ry
     Harris-Foulkes estimate   =     -23.68897506 Ry
     estimated scf accuracy    <       1.05415976 Ry

     iteration #  7     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

     total cpu time spent up to now is      273.1 secs

     total energy              =     -23.23680515 Ry
     Harris-Foulkes estimate   =     -23.78723598 Ry
     estimated scf accuracy    <       1.12981064 Ry

     iteration #  8     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

     total cpu time spent up to now is      274.7 secs

     total energy              =     -23.01180609 Ry
     Harris-Foulkes estimate   =     -23.25364200 Ry
     estimated scf accuracy    <       0.55552544 Ry

     iteration #  9     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.96E-03,  avg # of iterations =  1.4

     total cpu time spent up to now is      276.3 secs

     total energy              =     -23.03486803 Ry
     Harris-Foulkes estimate   =     -23.02868082 Ry
     estimated scf accuracy    <       0.29764213 Ry

     iteration # 10     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.73E-03,  avg # of iterations =  2.8

     negative rho (up, down):  4.802E-04 0.000E+00

     total cpu time spent up to now is      278.1 secs

     total energy              =     -22.76216209 Ry
     Harris-Foulkes estimate   =     -23.05223415 Ry
     estimated scf accuracy    <       0.29521366 Ry

     iteration # 11     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.70E-03,  avg # of iterations =  5.2

     negative rho (up, down):  5.891E-04 0.000E+00

     total cpu time spent up to now is      280.4 secs

     total energy              =     -22.81498027 Ry
     Harris-Foulkes estimate   =     -22.81645591 Ry
     estimated scf accuracy    <       0.01221456 Ry

     iteration # 12     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  1.53E-04,  avg # of iterations = 20.0

     negative rho (up, down):  5.715E-04 0.000E+00

     total cpu time spent up to now is      287.9 secs

     total energy              =     -22.85855998 Ry
     Harris-Foulkes estimate   =     -22.85967762 Ry
     estimated scf accuracy    <       0.03914516 Ry

     iteration # 13     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  1.53E-04,  avg # of iterations = 19.6

     negative rho (up, down):  4.579E-04 0.000E+00

     total cpu time spent up to now is      293.6 secs

     total energy              =     -22.84957606 Ry
     Harris-Foulkes estimate   =     -22.85883697 Ry
     estimated scf accuracy    <       0.03751154 Ry

     iteration # 14     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.53E-04,  avg # of iterations =  9.0

     negative rho (up, down):  5.224E-04 0.000E+00

     total cpu time spent up to now is      296.3 secs

     total energy              =     -22.84738914 Ry
     Harris-Foulkes estimate   =     -22.84999640 Ry
     estimated scf accuracy    <       0.02144121 Ry

     iteration # 15     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-04,  avg # of iterations =  1.4

     negative rho (up, down):  5.939E-04 0.000E+00

     total cpu time spent up to now is      297.9 secs

     total energy              =     -22.84811466 Ry
     Harris-Foulkes estimate   =     -22.84759417 Ry
     estimated scf accuracy    <       0.01669702 Ry

     iteration # 16     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-04,  avg # of iterations =  1.0

     negative rho (up, down):  5.191E-04 0.000E+00

     total cpu time spent up to now is      299.4 secs

     total energy              =     -22.84388909 Ry
     Harris-Foulkes estimate   =     -22.84822521 Ry
     estimated scf accuracy    <       0.01666307 Ry

     iteration # 17     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-04,  avg # of iterations =  1.0

     negative rho (up, down):  4.921E-04 0.000E+00

     total cpu time spent up to now is      301.0 secs

     total energy              =     -22.84598905 Ry
     Harris-Foulkes estimate   =     -22.84425326 Ry
     estimated scf accuracy    <       0.00853691 Ry

     iteration # 18     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.07E-04,  avg # of iterations =  1.0

     negative rho (up, down):  5.165E-04 0.000E+00

     total cpu time spent up to now is      302.6 secs

     total energy              =     -22.84276333 Ry
     Harris-Foulkes estimate   =     -22.84615837 Ry
     estimated scf accuracy    <       0.01092692 Ry

     iteration # 19     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.07E-04,  avg # of iterations =  1.1

     negative rho (up, down):  3.741E-04 0.000E+00

     total cpu time spent up to now is      304.1 secs

     total energy              =     -22.84334710 Ry
     Harris-Foulkes estimate   =     -22.84321710 Ry
     estimated scf accuracy    <       0.00445234 Ry

     iteration # 20     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.58E-05,  avg # of iterations =  1.5

     negative rho (up, down):  3.770E-04 0.000E+00

     total cpu time spent up to now is      305.8 secs

     total energy              =     -22.84089812 Ry
     Harris-Foulkes estimate   =     -22.84354792 Ry
     estimated scf accuracy    <       0.00441916 Ry

     iteration # 21     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  5.54E-05,  avg # of iterations =  6.8

     negative rho (up, down):  3.046E-04 0.000E+00

     total cpu time spent up to now is      308.3 secs

     total energy              =     -22.84217400 Ry
     Harris-Foulkes estimate   =     -22.84215961 Ry
     estimated scf accuracy    <       0.00002706 Ry

     iteration # 22     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  3.39E-07,  avg # of iterations = 19.5

     negative rho (up, down):  3.221E-04 0.000E+00

     total cpu time spent up to now is      316.1 secs

     total energy              =     -22.84239922 Ry
     Harris-Foulkes estimate   =     -22.84240078 Ry
     estimated scf accuracy    <       0.00000313 Ry

     iteration # 23     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  3.92E-08,  avg # of iterations = 11.6

     negative rho (up, down):  3.346E-04 0.000E+00

     total cpu time spent up to now is      319.9 secs

     total energy              =     -22.84239932 Ry
     Harris-Foulkes estimate   =     -22.84240287 Ry
     estimated scf accuracy    <       0.00000636 Ry

     iteration # 24     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  3.92E-08,  avg # of iterations =  4.2

     negative rho (up, down):  3.487E-04 0.000E+00

     total cpu time spent up to now is      321.8 secs

     total energy              =     -22.84239538 Ry
     Harris-Foulkes estimate   =     -22.84239947 Ry
     estimated scf accuracy    <       0.00000288 Ry

     iteration # 25     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  3.61E-08,  avg # of iterations =  4.3

     negative rho (up, down):  3.495E-04 0.000E+00

     total cpu time spent up to now is      324.1 secs

     total energy              =     -22.84239626 Ry
     Harris-Foulkes estimate   =     -22.84239639 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration # 26     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  2.27E-09,  avg # of iterations =  5.0

     negative rho (up, down):  3.504E-04 0.000E+00

     total cpu time spent up to now is      326.7 secs

     total energy              =     -22.84239631 Ry
     Harris-Foulkes estimate   =     -22.84239642 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 27     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  4.00E-10,  avg # of iterations =  3.9

     negative rho (up, down):  3.510E-04 0.000E+00

     total cpu time spent up to now is      328.8 secs

     total energy              =     -22.84239627 Ry
     Harris-Foulkes estimate   =     -22.84239632 Ry
     estimated scf accuracy    <          5.7E-09 Ry

     iteration # 28     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.10E-11,  avg # of iterations =  4.4

     negative rho (up, down):  3.511E-04 0.000E+00

     total cpu time spent up to now is      331.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2441 PWs)   bands (ev):

   -29.2521 -17.4902 -12.8107 -12.7193  -6.3852  -5.0157  -4.1045  -2.1628

          k = 0.0023 0.1041 0.0000 (  2455 PWs)   bands (ev):

   -29.0868 -17.2897 -13.4222 -13.0983  -6.1591  -4.7876  -3.8791  -1.9346

          k = 0.0047 0.2082 0.0000 (  2456 PWs)   bands (ev):

   -28.5928 -16.6936 -15.0437 -13.9136  -5.4812  -4.1030  -3.2061  -1.3033

          k = 0.0070 0.3123 0.0000 (  2457 PWs)   bands (ev):

   -27.7756 -17.1382 -15.7207 -14.8131  -4.3568  -2.9654  -2.3899  -1.9924

          k = 0.0093 0.4165 0.0000 (  2470 PWs)   bands (ev):

   -26.6462 -19.3477 -15.5616 -14.4209  -4.7025  -2.7748  -1.7420  -1.3213

          k = 0.0117 0.5206 0.0000 (  2483 PWs)   bands (ev):

   -25.2297 -21.4671 -16.0441 -12.9565  -6.8982  -1.9400  -0.7537   0.6884

          k =-0.0140-0.6247 0.0000 (  2494 PWs)   bands (ev):

   -23.8721 -23.0671 -16.2097 -12.0788  -8.0364  -2.0094   1.6249   1.6480

          k = 0.0913 0.0489 0.0000 (  2455 PWs)   bands (ev):

   -29.0885 -17.2919 -13.4542 -13.0672  -6.1615  -4.7898  -3.8812  -1.9397

          k = 0.0937 0.1531 0.0000 (  2459 PWs)   bands (ev):

   -28.7624 -16.8980 -14.4457 -13.7935  -5.7144  -4.3385  -3.4367  -1.4977

          k = 0.0960 0.2572 0.0000 (  2459 PWs)   bands (ev):

   -28.1105 -16.1212 -16.1029 -14.8499  -4.8164  -3.4302  -2.5502  -1.4293

          k = 0.0983 0.3613 0.0000 (  2455 PWs)   bands (ev):

   -27.1409 -18.1799 -15.7487 -14.9776  -3.6706  -3.4287  -2.0722  -1.2169

          k = 0.1007 0.4654 0.0000 (  2464 PWs)   bands (ev):

   -25.8703 -20.3202 -16.3801 -13.5635  -5.8954  -1.6968  -1.1052  -0.2294

          k = 0.1030 0.5695 0.0000 (  2483 PWs)   bands (ev):

   -24.3539 -22.3080 -16.6989 -12.2050  -7.7276  -1.2742   0.5157   1.9905

          k = 0.0773-0.5757 0.0000 (  2495 PWs)   bands (ev):

   -24.3159 -22.3554 -16.6841 -12.1832  -7.7518  -1.2858   0.5703   2.0447

          k = 0.0797-0.4716 0.0000 (  2475 PWs)   bands (ev):

   -25.8373 -20.3809 -16.3368 -13.5302  -5.9328  -1.6505  -1.1389  -0.1862

          k = 0.0820-0.3675 0.0000 (  2463 PWs)   bands (ev):

   -27.1155 -18.2488 -15.6815 -14.9481  -3.6928  -3.3987  -2.0364  -1.1790

          k = 0.0843-0.2634 0.0000 (  2453 PWs)   bands (ev):

   -28.0925 -16.1678 -16.0939 -14.7823  -4.7914  -3.4051  -2.5272  -1.4317

          k = 0.0867-0.1593 0.0000 (  2452 PWs)   bands (ev):

   -28.7517 -16.8845 -14.4254 -13.8066  -5.6991  -4.3231  -3.4219  -1.4805

          k = 0.0890-0.0552 0.0000 (  2430 PWs)   bands (ev):

   -29.0849 -17.2874 -13.3518 -13.1678  -6.1564  -4.7849  -3.8766  -1.9343

          k = 0.1827 0.0979 0.0000 (  2456 PWs)   bands (ev):

   -28.5994 -16.7026 -15.0967 -13.8569  -5.4907  -4.1127  -3.2157  -1.3008

          k = 0.1850 0.2020 0.0000 (  2459 PWs)   bands (ev):

   -28.1154 -16.1658 -16.1225 -14.7850  -4.8235  -3.4373  -2.5599  -1.4431

          k = 0.1873 0.3061 0.0000 (  2449 PWs)   bands (ev):

   -27.3112 -17.4104 -16.2371 -15.1722  -3.7081  -3.1733  -2.3055  -1.4625

          k = 0.1897 0.4102 0.0000 (  2454 PWs)   bands (ev):

   -26.2001 -19.1144 -17.3214 -13.8946  -5.1419  -2.1566  -0.7294   0.0144

          k = 0.1920 0.5144 0.0000 (  2469 PWs)   bands (ev):

   -24.8110 -21.0626 -17.8717 -12.4277  -7.0986  -0.2061   0.5999   1.2916

          k = 0.1943 0.6185 0.0000 (  2481 PWs)   bands (ev):

   -23.4586 -22.6380 -18.0297 -11.4704  -8.2355   0.5154   1.7773   2.1994

          k = 0.1687-0.5268 0.0000 (  2481 PWs)   bands (ev):

   -24.7377 -21.1748 -17.8212 -12.3627  -7.1628  -0.1039   0.5751   1.3806

          k = 0.1710-0.4227 0.0000 (  2472 PWs)   bands (ev):

   -26.1416 -19.2418 -17.2315 -13.8295  -5.1933  -2.0765  -0.6485   0.0968

          k = 0.1733-0.3186 0.0000 (  2460 PWs)   bands (ev):

   -27.2680 -17.4723 -16.1935 -15.1199  -3.6487  -3.1819  -2.2462  -1.4042

          k = 0.1757-0.2145 0.0000 (  2443 PWs)   bands (ev):

   -28.0869 -16.0986 -16.0818 -14.8667  -4.7835  -3.3973  -2.5177  -1.4103

          k = 0.1780-0.1103 0.0000 (  2438 PWs)   bands (ev):

   -28.5852 -16.6844 -14.9611 -14.0022  -5.4707  -4.0926  -3.1956  -1.3491

          k = 0.1803-0.0062 0.0000 (  2452 PWs)   bands (ev):

   -28.7567 -16.8912 -14.4279 -13.8081  -5.7063  -4.3305  -3.4289  -1.4884

          k = 0.2740 0.1468 0.0000 (  2457 PWs)   bands (ev):

   -27.7904 -17.1990 -15.7413 -14.7346  -4.3783  -2.9864  -2.4353  -1.9952

          k = 0.2763 0.2510 0.0000 (  2455 PWs)   bands (ev):

   -27.1541 -18.2504 -15.6555 -14.9967  -3.7100  -3.4409  -2.0884  -1.2252

          k = 0.2787 0.3551 0.0000 (  2454 PWs)   bands (ev):

   -26.2086 -19.1751 -17.2459 -13.9077  -5.1586  -2.1667  -0.7394   0.0087

          k = 0.2810 0.4592 0.0000 (  2461 PWs)   bands (ev):

   -24.9771 -20.1081 -18.8335 -12.5379  -6.7719  -0.4580   0.9803   1.3403

          k = 0.2833 0.5633 0.0000 (  2467 PWs)   bands (ev):

   -23.5285 -21.5615 -19.5332 -11.1016  -8.3247   1.0362   1.9401   2.7901

          k = 0.2857 0.6674 0.0000 (  2476 PWs)   bands (ev):

   -23.4104 -21.7116 -19.4990 -11.0184  -8.3985   1.0851   2.0939   2.7657

          k = 0.2600-0.4779 0.0000 (  2474 PWs)   bands (ev):

   -24.8765 -20.2378 -18.7983 -12.4319  -6.8407  -0.3281   1.1025   1.4389

          k = 0.2624-0.3737 0.0000 (  2449 PWs)   bands (ev):

   -26.1320 -19.1676 -17.3235 -13.8166  -5.1706  -2.0651  -0.6373   0.0945

          k = 0.2647-0.2696 0.0000 (  2441 PWs)   bands (ev):

   -27.1004 -18.1571 -15.8017 -14.9288  -3.6457  -3.3828  -2.0184  -1.2013

          k = 0.2670-0.1655 0.0000 (  2430 PWs)   bands (ev):

   -27.7585 -17.0520 -15.6996 -14.9225  -4.3332  -2.9422  -2.3377  -1.9852

          k = 0.2693-0.0614 0.0000 (  2443 PWs)   bands (ev):

   -28.0952 -16.1000 -16.0571 -14.9052  -4.7954  -3.4095  -2.5290  -1.4072

          k = 0.2717 0.0427 0.0000 (  2453 PWs)   bands (ev):

   -28.1058 -16.1924 -16.1118 -14.7543  -4.8103  -3.4235  -2.5481  -1.4425

          k = 0.3653 0.1958 0.0000 (  2470 PWs)   bands (ev):

   -26.6730 -19.4037 -15.4673 -14.4590  -4.7368  -2.8083  -1.5797  -1.3097

          k = 0.3677 0.2999 0.0000 (  2464 PWs)   bands (ev):

   -25.8962 -20.3815 -16.2772 -13.6029  -5.9247  -1.7237  -0.8928  -0.2542

          k = 0.3700 0.4040 0.0000 (  2469 PWs)   bands (ev):

   -24.8345 -21.1178 -17.7826 -12.4661  -7.1083  -0.2278   0.8301   1.2780

          k = 0.3723 0.5081 0.0000 (  2467 PWs)   bands (ev):

   -23.5519 -21.5897 -19.4781 -11.1385  -8.3079   1.0455   1.9381   3.0350

          k = 0.3747 0.6122 0.0000 (  2475 PWs)   bands (ev):

   -22.3143 -22.1090 -20.5196  -9.7474  -9.6026   0.7887   3.2917   3.5468

          k = 0.3770 0.7164 0.0000 (  2462 PWs)   bands (ev):

   -23.3855 -21.6699 -19.5705 -10.9834  -8.4078   1.0710   2.0878   2.4889

          k = 0.3514-0.4289 0.0000 (  2464 PWs)   bands (ev):

   -24.7119 -21.1012 -17.9350 -12.3265  -7.1403  -0.0812   0.2945   1.4041

          k = 0.3537-0.3248 0.0000 (  2462 PWs)   bands (ev):

   -25.8080 -20.2994 -16.4694 -13.4922  -5.8884  -1.6328  -1.3766  -0.1550

          k = 0.3560-0.2207 0.0000 (  2460 PWs)   bands (ev):

   -26.6156 -19.2702 -15.6876 -14.3830  -4.6533  -2.7383  -1.9691  -1.2947

          k = 0.3584-0.1166 0.0000 (  2441 PWs)   bands (ev):

   -27.1122 -18.1218 -15.8370 -14.9434  -3.6333  -3.3972  -2.0340  -1.1825

          k = 0.3607-0.0124 0.0000 (  2460 PWs)   bands (ev):

   -27.2881 -17.4384 -16.2203 -15.1459  -3.6769  -3.1745  -2.2743  -1.4318

          k = 0.3630 0.0917 0.0000 (  2463 PWs)   bands (ev):

   -27.1406 -18.2847 -15.6227 -14.9819  -3.7197  -3.4261  -2.0701  -1.2028

          k = 0.4567 0.2447 0.0000 (  2483 PWs)   bands (ev):

   -25.2751 -21.5070 -15.9404 -13.0211  -6.9127  -1.7100  -0.8043   0.6341

          k = 0.4590 0.3488 0.0000 (  2483 PWs)   bands (ev):

   -24.4078 -22.3388 -16.5960 -12.2789  -7.7277  -1.0319   0.4663   1.9443

          k = 0.4614 0.4530 0.0000 (  2481 PWs)   bands (ev):

   -23.5580 -22.6107 -17.9475 -11.5547  -8.2042   0.7765   1.7678   2.1136

          k = 0.4637 0.5571 0.0000 (  2476 PWs)   bands (ev):

   -23.4923 -21.6639 -19.4626 -11.0990  -8.3415   1.0720   2.0136   3.0311

          k = 0.4660 0.6612 0.0000 (  2462 PWs)   bands (ev):

   -23.4438 -21.5937 -19.5898 -11.0271  -8.3676   1.0477   2.0110   2.5030

          k = 0.4683 0.7653 0.0000 (  2459 PWs)   bands (ev):

   -23.3511 -22.6511 -18.1383 -11.3922  -8.2474   0.2130   1.7851   2.2891

          k = 0.4427-0.3800 0.0000 (  2448 PWs)   bands (ev):

   -24.2584 -22.3044 -16.8173 -12.1142  -7.7296  -1.5654   0.6262   2.1021

          k = 0.4450-0.2758 0.0000 (  2458 PWs)   bands (ev):

   -25.1792 -21.4083 -16.1795 -12.8947  -6.8632  -2.2076  -0.6946   0.7541

          k = 0.4474-0.1717 0.0000 (  2462 PWs)   bands (ev):

   -25.8235 -20.2698 -16.4914 -13.5088  -5.8689  -1.6533  -1.3624  -0.1749

          k = 0.4497-0.0676 0.0000 (  2449 PWs)   bands (ev):

   -26.1593 -19.1025 -17.3720 -13.8490  -5.1426  -2.1029  -0.6758   0.0621

          k = 0.4520 0.0365 0.0000 (  2472 PWs)   bands (ev):

   -26.1774 -19.2386 -17.2035 -13.8751  -5.1821  -2.1245  -0.6971   0.0498

          k = 0.4544 0.1406 0.0000 (  2475 PWs)   bands (ev):

   -25.8787 -20.4127 -16.2556 -13.5861  -5.9426  -1.6995  -0.9114  -0.2327

          k =-0.5480-0.2937 0.0000 (  2494 PWs)   bands (ev):

   -23.9779 -23.0472 -16.1029 -12.1699  -8.0267  -1.7684   1.5386   1.5832

          k =-0.5457-0.1896 0.0000 (  2495 PWs)   bands (ev):

   -24.3883 -22.3631 -16.5884 -12.2683  -7.7394  -1.0386   0.4952   1.9705

          k =-0.5434-0.0854 0.0000 (  2481 PWs)   bands (ev):

   -24.7960 -21.1752 -17.7579 -12.4341  -7.1387  -0.1745   0.8185   1.3229

          k =-0.5410 0.0187 0.0000 (  2474 PWs)   bands (ev):

   -24.9241 -20.1720 -18.8203 -12.4856  -6.8021  -0.3897   1.0437   1.3905

          k =-0.5387 0.1228 0.0000 (  2464 PWs)   bands (ev):

   -24.7466 -21.0460 -17.9613 -12.3593  -7.1065  -0.1309   0.3072   1.3581

          k =-0.5364 0.2269 0.0000 (  2448 PWs)   bands (ev):

   -24.2767 -22.2814 -16.8246 -12.1253  -7.7171  -1.5604   0.6008   2.0763

          k =-0.5620-0.9184 0.0000 (  2430 PWs)   bands (ev):

   -23.7611 -23.0679 -16.3479 -11.9946  -8.0206  -2.2859   1.7214   1.7243

     the Fermi energy is    -9.8835 ev

!    total energy              =     -22.84239626 Ry
     Harris-Foulkes estimate   =     -22.84239627 Ry
     estimated scf accuracy    <          8.8E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -1266.01245967 Ry
     hartree contribution      =     632.00343962 Ry
     xc contribution           =      -6.94824452 Ry
     ewald contribution        =     618.11495067 Ry
     smearing contrib. (-TS)   =      -0.00008236 Ry

     convergence has been achieved in  28 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00339229   -0.00117588    0.00000000
     atom    2 type  1   force =     0.00339229    0.00117588    0.00000000

     Total force =     0.005077     Total SCF correction =     0.000001


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.64
  -0.00000932  -0.00007691   0.00000000         -1.37    -11.31      0.00
  -0.00007691  -0.00000383   0.00000000        -11.31     -0.56      0.00
   0.00000000   0.00000000   0.00000000          0.00      0.00      0.00


     number of scf cycles    =   5
     number of bfgs steps    =   4

     enthalpy old            =     -22.8412995021 Ry
     enthalpy new            =     -22.8423962614 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0099722508 bohr
     new conv_thr            =       0.0000000003 Ry

     new unit-cell volume =    558.15200 a.u.^3 (    82.70959 Ang^3 )
     density =      0.48227 g/cm^3

CELL_PARAMETERS (angstrom)
   2.442342314  -0.059450628   0.000000000
  -1.152554967   2.144609134   0.000000000
   0.000000000   0.000000000  16.000000000

ATOMIC_POSITIONS (angstrom)
C       -0.041494831  -0.019951025   0.000000000
C        0.006906060   1.389161879   0.000000000



     Writing output data file graphene_bc3_vc-relax_p002.save
     Check: negative starting charge=   -0.000388
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000388

     negative rho (up, down):  3.513E-04 0.000E+00
     extrapolated charge    7.97213, renormalised to    7.98000

     total cpu time spent up to now is      332.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.00E-06,  avg # of iterations = 18.5

     negative rho (up, down):  3.574E-04 0.000E+00

     total cpu time spent up to now is      338.1 secs

     total energy              =     -22.84321417 Ry
     Harris-Foulkes estimate   =     -24.08207877 Ry
     estimated scf accuracy    <       0.00002098 Ry

     iteration #  2     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  2.63E-07,  avg # of iterations = 18.6

     negative rho (up, down):  3.564E-04 0.000E+00

     total cpu time spent up to now is      343.9 secs

     total energy              =     -22.84254033 Ry
     Harris-Foulkes estimate   =     -22.84254549 Ry
     estimated scf accuracy    <       0.00001123 Ry

     iteration #  3     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.41E-07,  avg # of iterations =  3.7

     negative rho (up, down):  3.565E-04 0.000E+00

     total cpu time spent up to now is      345.8 secs

     total energy              =     -22.84253904 Ry
     Harris-Foulkes estimate   =     -22.84254108 Ry
     estimated scf accuracy    <       0.00000281 Ry

     iteration #  4     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.52E-08,  avg # of iterations =  4.7

     negative rho (up, down):  3.565E-04 0.000E+00

     total cpu time spent up to now is      348.4 secs

     total energy              =     -22.84254124 Ry
     Harris-Foulkes estimate   =     -22.84254141 Ry
     estimated scf accuracy    <       0.00000065 Ry

     iteration #  5     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.18E-09,  avg # of iterations =  3.1

     negative rho (up, down):  3.565E-04 0.000E+00

     total cpu time spent up to now is      350.4 secs

     total energy              =     -22.84254120 Ry
     Harris-Foulkes estimate   =     -22.84254138 Ry
     estimated scf accuracy    <       0.00000036 Ry

     iteration #  6     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.45E-09,  avg # of iterations =  1.9

     negative rho (up, down):  3.564E-04 0.000E+00

     total cpu time spent up to now is      352.1 secs

     total energy              =     -22.84254119 Ry
     Harris-Foulkes estimate   =     -22.84254124 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  7     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.36E-10,  avg # of iterations =  4.9

     negative rho (up, down):  3.564E-04 0.000E+00

     total cpu time spent up to now is      354.8 secs

     total energy              =     -22.84254126 Ry
     Harris-Foulkes estimate   =     -22.84254126 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  8     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.29E-10,  avg # of iterations =  3.8

     negative rho (up, down):  3.564E-04 0.000E+00

     total cpu time spent up to now is      357.1 secs

     total energy              =     -22.84254126 Ry
     Harris-Foulkes estimate   =     -22.84254126 Ry
     estimated scf accuracy    <          5.4E-09 Ry

     iteration #  9     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.80E-11,  avg # of iterations =  1.2

     negative rho (up, down):  3.565E-04 0.000E+00

     total cpu time spent up to now is      358.7 secs

     total energy              =     -22.84254126 Ry
     Harris-Foulkes estimate   =     -22.84254126 Ry
     estimated scf accuracy    <          3.5E-09 Ry

     iteration # 10     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.38E-11,  avg # of iterations =  3.8

     negative rho (up, down):  3.565E-04 0.000E+00

     total cpu time spent up to now is      360.8 secs

     total energy              =     -22.84254126 Ry
     Harris-Foulkes estimate   =     -22.84254126 Ry
     estimated scf accuracy    <          7.8E-10 Ry

     iteration # 11     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.77E-12,  avg # of iterations =  3.8

     negative rho (up, down):  3.565E-04 0.000E+00

     total cpu time spent up to now is      363.0 secs

     total energy              =     -22.84254126 Ry
     Harris-Foulkes estimate   =     -22.84254126 Ry
     estimated scf accuracy    <          4.5E-10 Ry

     iteration # 12     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.66E-12,  avg # of iterations =  1.0

     negative rho (up, down):  3.565E-04 0.000E+00

     total cpu time spent up to now is      364.5 secs

     total energy              =     -22.84254126 Ry
     Harris-Foulkes estimate   =     -22.84254126 Ry
     estimated scf accuracy    <          4.4E-10 Ry

     iteration # 13     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.48E-12,  avg # of iterations =  1.0

     negative rho (up, down):  3.565E-04 0.000E+00

     total cpu time spent up to now is      366.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2441 PWs)   bands (ev):

   -29.2646 -17.5010 -12.8258 -12.7050  -6.3915  -5.0225  -4.1096  -2.1691

          k = 0.0025 0.1042 0.0000 (  2455 PWs)   bands (ev):

   -29.0992 -17.3003 -13.4262 -13.0961  -6.1651  -4.7942  -3.8841  -1.9436

          k = 0.0051 0.2083 0.0000 (  2456 PWs)   bands (ev):

   -28.6046 -16.7034 -15.0445 -13.9171  -5.4864  -4.1089  -3.2105  -1.3105

          k = 0.0076 0.3125 0.0000 (  2457 PWs)   bands (ev):

   -27.7864 -17.1397 -15.7290 -14.8195  -4.3608  -2.9699  -2.3836  -1.9957

          k = 0.0101 0.4167 0.0000 (  2470 PWs)   bands (ev):

   -26.6557 -19.3509 -15.5700 -14.4272  -4.6965  -2.7765  -1.7372  -1.3210

          k = 0.0127 0.5209 0.0000 (  2483 PWs)   bands (ev):

   -25.2373 -21.4727 -16.0536 -12.9604  -6.8958  -1.9341  -0.7525   0.6915

          k =-0.0152-0.6250 0.0000 (  2494 PWs)   bands (ev):

   -23.8751 -23.0774 -16.2195 -12.0809  -8.0363  -2.0035   1.6291   1.6533

          k = 0.0915 0.0492 0.0000 (  2455 PWs)   bands (ev):

   -29.1003 -17.3017 -13.4632 -13.0591  -6.1668  -4.7959  -3.8858  -1.9456

          k = 0.0940 0.1533 0.0000 (  2459 PWs)   bands (ev):

   -28.7728 -16.9056 -14.4648 -13.7755  -5.7173  -4.3421  -3.4388  -1.4998

          k = 0.0965 0.2575 0.0000 (  2459 PWs)   bands (ev):

   -28.1190 -16.1328 -16.1163 -14.8339  -4.8166  -3.4312  -2.5499  -1.4232

          k = 0.0991 0.3617 0.0000 (  2455 PWs)   bands (ev):

   -27.1472 -18.1964 -15.7418 -14.9791  -3.6715  -3.4255  -2.0691  -1.2130

          k = 0.1016 0.4659 0.0000 (  2464 PWs)   bands (ev):

   -25.8737 -20.3352 -16.3809 -13.5620  -5.9006  -1.6885  -1.1020  -0.2233

          k = 0.1042 0.5700 0.0000 (  2483 PWs)   bands (ev):

   -24.3538 -22.3229 -16.7061 -12.2031  -7.7323  -1.2688   0.5268   2.0012

          k = 0.0763-0.5759 0.0000 (  2495 PWs)   bands (ev):

   -24.3278 -22.3548 -16.6966 -12.1901  -7.7457  -1.2788   0.5639   2.0423

          k = 0.0788-0.4717 0.0000 (  2475 PWs)   bands (ev):

   -25.8510 -20.3745 -16.3542 -13.5417  -5.9196  -1.6589  -1.1303  -0.1953

          k = 0.0813-0.3675 0.0000 (  2463 PWs)   bands (ev):

   -27.1296 -18.2371 -15.7035 -14.9611  -3.6792  -3.4054  -2.0458  -1.1921

          k = 0.0839-0.2634 0.0000 (  2453 PWs)   bands (ev):

   -28.1066 -16.1515 -16.1064 -14.8079  -4.8000  -3.4143  -2.5348  -1.4171

          k = 0.0864-0.1592 0.0000 (  2452 PWs)   bands (ev):

   -28.7654 -16.8972 -14.4084 -13.8292  -5.7073  -4.3320  -3.4291  -1.4901

          k = 0.0889-0.0550 0.0000 (  2430 PWs)   bands (ev):

   -29.0979 -17.2989 -13.3480 -13.1740  -6.1634  -4.7924  -3.8823  -1.9418

          k = 0.1829 0.0983 0.0000 (  2456 PWs)   bands (ev):

   -28.6093 -16.7092 -15.0949 -13.8624  -5.4929  -4.1153  -3.2170  -1.3035

          k = 0.1855 0.2025 0.0000 (  2459 PWs)   bands (ev):

   -28.1225 -16.1753 -16.1249 -14.7807  -4.8215  -3.4358  -2.5562  -1.4355

          k = 0.1880 0.3067 0.0000 (  2449 PWs)   bands (ev):

   -27.3151 -17.4392 -16.2185 -15.1698  -3.7014  -3.1746  -2.3000  -1.4546

          k = 0.1906 0.4108 0.0000 (  2454 PWs)   bands (ev):

   -26.2002 -19.1449 -17.3078 -13.8876  -5.1525  -2.1444  -0.7174   0.0275

          k = 0.1931 0.5150 0.0000 (  2469 PWs)   bands (ev):

   -24.8067 -21.0877 -17.8713 -12.4178  -7.1126  -0.1873   0.6069   1.3034

          k = 0.1956 0.6192 0.0000 (  2481 PWs)   bands (ev):

   -23.4599 -22.6493 -18.0402 -11.4714  -8.2362   0.5228   1.7829   2.2024

          k = 0.1677-0.5267 0.0000 (  2481 PWs)   bands (ev):

   -24.7565 -21.1603 -17.8418 -12.3792  -7.1453  -0.1207   0.5788   1.3658

          k = 0.1703-0.4226 0.0000 (  2472 PWs)   bands (ev):

   -26.1598 -19.2186 -17.2621 -13.8482  -5.1726  -2.0913  -0.6641   0.0766

          k = 0.1728-0.3184 0.0000 (  2460 PWs)   bands (ev):

   -27.2852 -17.4491 -16.2244 -15.1379  -3.6619  -3.1647  -2.2602  -1.4170

          k = 0.1753-0.2142 0.0000 (  2443 PWs)   bands (ev):

   -28.1027 -16.1071 -16.0853 -14.8775  -4.7949  -3.4094  -2.5286  -1.4004

          k = 0.1779-0.1100 0.0000 (  2438 PWs)   bands (ev):

   -28.5994 -16.6979 -14.9690 -13.9987  -5.4796  -4.1017  -3.2038  -1.3508

          k = 0.1804-0.0059 0.0000 (  2452 PWs)   bands (ev):

   -28.7689 -16.9015 -14.4291 -13.8102  -5.7122  -4.3369  -3.4339  -1.4954

          k = 0.2744 0.1475 0.0000 (  2457 PWs)   bands (ev):

   -27.7970 -17.1920 -15.7422 -14.7520  -4.3755  -2.9842  -2.4171  -1.9996

          k = 0.2770 0.2517 0.0000 (  2455 PWs)   bands (ev):

   -27.1566 -18.2529 -15.6673 -14.9912  -3.7013  -3.4358  -2.0808  -1.2171

          k = 0.2795 0.3558 0.0000 (  2454 PWs)   bands (ev):

   -26.2062 -19.1920 -17.2495 -13.8957  -5.1669  -2.1515  -0.7246   0.0241

          k = 0.2820 0.4600 0.0000 (  2461 PWs)   bands (ev):

   -24.9691 -20.1458 -18.8241 -12.5200  -6.7912  -0.4355   1.0039   1.3598

          k = 0.2846 0.5642 0.0000 (  2467 PWs)   bands (ev):

   -23.5141 -21.5959 -19.5356 -11.0846  -8.3442   1.0494   1.9715   2.7948

          k = 0.2871 0.6684 0.0000 (  2476 PWs)   bands (ev):

   -23.4347 -21.6906 -19.5194 -11.0374  -8.3809   1.0767   2.0679   2.7815

          k = 0.2592-0.4776 0.0000 (  2474 PWs)   bands (ev):

   -24.9002 -20.2102 -18.8266 -12.4580  -6.8170  -0.3495   1.0820   1.4204

          k = 0.2617-0.3734 0.0000 (  2449 PWs)   bands (ev):

   -26.1533 -19.1614 -17.3323 -13.8412  -5.1536  -2.0837  -0.6563   0.0806

          k = 0.2643-0.2692 0.0000 (  2441 PWs)   bands (ev):

   -27.1193 -18.1657 -15.7966 -14.9501  -3.6442  -3.3924  -2.0336  -1.1937

          k = 0.2668-0.1650 0.0000 (  2430 PWs)   bands (ev):

   -27.7748 -17.0684 -15.7167 -14.9094  -4.3455  -2.9553  -2.3461  -1.9885

          k = 0.2694-0.0609 0.0000 (  2443 PWs)   bands (ev):

   -28.1086 -16.1123 -16.0717 -14.8951  -4.8031  -3.4176  -2.5362  -1.4020

          k = 0.2719 0.0433 0.0000 (  2453 PWs)   bands (ev):

   -28.1160 -16.1832 -16.1184 -14.7712  -4.8130  -3.4274  -2.5484  -1.4305

          k = 0.3659 0.1966 0.0000 (  2470 PWs)   bands (ev):

   -26.6747 -19.3976 -15.4932 -14.4511  -4.7276  -2.7996  -1.6146  -1.3185

          k = 0.3684 0.3008 0.0000 (  2464 PWs)   bands (ev):

   -25.8919 -20.3844 -16.2999 -13.5861  -5.9285  -1.7073  -0.9504  -0.2421

          k = 0.3710 0.4050 0.0000 (  2469 PWs)   bands (ev):

   -24.8228 -21.1324 -17.8016 -12.4406  -7.1268  -0.2019   0.7734   1.3013

          k = 0.3735 0.5092 0.0000 (  2467 PWs)   bands (ev):

   -23.5292 -21.6220 -19.4912 -11.1058  -8.3390   1.0575   1.9698   2.9736

          k = 0.3760 0.6133 0.0000 (  2475 PWs)   bands (ev):

   -22.2767 -22.1579 -20.5314  -9.7119  -9.6404   0.7901   3.3589   3.5108

          k = 0.3786 0.7175 0.0000 (  2462 PWs)   bands (ev):

   -23.4201 -21.6537 -19.5750 -11.0217  -8.3765   1.0647   2.0680   2.5895

          k = 0.3507-0.4284 0.0000 (  2464 PWs)   bands (ev):

   -24.7395 -21.1034 -17.9272 -12.3613  -7.1194  -0.1051   0.3924   1.3764

          k = 0.3532-0.3242 0.0000 (  2462 PWs)   bands (ev):

   -25.8312 -20.3121 -16.4543 -13.5215  -5.8795  -1.6438  -1.2933  -0.1731

          k = 0.3558-0.2201 0.0000 (  2460 PWs)   bands (ev):

   -26.6349 -19.2897 -15.6678 -14.4061  -4.6533  -2.7521  -1.8905  -1.3081

          k = 0.3583-0.1159 0.0000 (  2441 PWs)   bands (ev):

   -27.1277 -18.1440 -15.8176 -14.9595  -3.6389  -3.4020  -2.0454  -1.2027

          k = 0.3608-0.0117 0.0000 (  2460 PWs)   bands (ev):

   -27.2995 -17.4385 -16.2285 -15.1545  -3.6813  -3.1657  -2.2796  -1.4355

          k = 0.3634 0.0925 0.0000 (  2463 PWs)   bands (ev):

   -27.1474 -18.2723 -15.6496 -14.9825  -3.7036  -3.4254  -2.0690  -1.2070

          k = 0.4574 0.2458 0.0000 (  2483 PWs)   bands (ev):

   -25.2688 -21.5072 -15.9713 -12.9995  -6.9174  -1.7702  -0.7882   0.6519

          k = 0.4599 0.3500 0.0000 (  2483 PWs)   bands (ev):

   -24.3900 -22.3521 -16.6252 -12.2465  -7.7457  -1.0967   0.4925   1.9658

          k = 0.4624 0.4542 0.0000 (  2481 PWs)   bands (ev):

   -23.5242 -22.6418 -17.9745 -11.5203  -8.2291   0.7087   1.7780   2.1455

          k = 0.4650 0.5583 0.0000 (  2476 PWs)   bands (ev):

   -23.4894 -21.6681 -19.4848 -11.0846  -8.3537   1.0710   2.0169   2.9653

          k = 0.4675 0.6625 0.0000 (  2462 PWs)   bands (ev):

   -23.4595 -21.6048 -19.5851 -11.0477  -8.3546   1.0510   2.0185   2.5968

          k = 0.4701 0.7667 0.0000 (  2459 PWs)   bands (ev):

   -23.3983 -22.6401 -18.1226 -11.4348  -8.2221   0.3184   1.7849   2.2604

          k = 0.4422-0.3792 0.0000 (  2448 PWs)   bands (ev):

   -24.2911 -22.3117 -16.7964 -12.1564  -7.7117  -1.4660   0.6002   2.0747

          k = 0.4447-0.2751 0.0000 (  2458 PWs)   bands (ev):

   -25.2036 -21.4256 -16.1559 -12.9282  -6.8565  -2.1136  -0.7140   0.7326

          k = 0.4472-0.1709 0.0000 (  2462 PWs)   bands (ev):

   -25.8422 -20.2924 -16.4683 -13.5321  -5.8684  -1.6581  -1.2814  -0.1867

          k = 0.4498-0.0667 0.0000 (  2449 PWs)   bands (ev):

   -26.1726 -19.1220 -17.3591 -13.8618  -5.1401  -2.1098  -0.6828   0.0545

          k = 0.4523 0.0375 0.0000 (  2472 PWs)   bands (ev):

   -26.1851 -19.2270 -17.2299 -13.8769  -5.1735  -2.1244  -0.6975   0.0485

          k = 0.4548 0.1416 0.0000 (  2475 PWs)   bands (ev):

   -25.8801 -20.4042 -16.2871 -13.5764  -5.9366  -1.6925  -0.9670  -0.2302

          k =-0.5488-0.2950 0.0000 (  2494 PWs)   bands (ev):

   -23.9437 -23.0749 -16.1353 -12.1341  -8.0455  -1.8327   1.5704   1.6051

          k =-0.5463-0.1908 0.0000 (  2495 PWs)   bands (ev):

   -24.3767 -22.3683 -16.6205 -12.2405  -7.7517  -1.1026   0.5116   1.9848

          k =-0.5438-0.0866 0.0000 (  2481 PWs)   bands (ev):

   -24.7969 -21.1687 -17.7879 -12.4225  -7.1405  -0.1684   0.7569   1.3337

          k =-0.5412 0.0176 0.0000 (  2474 PWs)   bands (ev):

   -24.9335 -20.1741 -18.8311 -12.4912  -6.7988  -0.3917   1.0431   1.3893

          k =-0.5387 0.1217 0.0000 (  2464 PWs)   bands (ev):

   -24.7638 -21.0669 -17.9432 -12.3817  -7.1005  -0.1377   0.4043   1.3563

          k =-0.5362 0.2259 0.0000 (  2448 PWs)   bands (ev):

   -24.3038 -22.2960 -16.8012 -12.1633  -7.7043  -1.4618   0.5822   2.0573

          k =-0.5641-0.9200 0.0000 (  2430 PWs)   bands (ev):

   -23.8100 -23.0615 -16.3230 -12.0404  -8.0028  -2.1882   1.6910   1.7055

     the Fermi energy is    -9.8759 ev

!    total energy              =     -22.84254126 Ry
     Harris-Foulkes estimate   =     -22.84254126 Ry
     estimated scf accuracy    <          2.6E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -1267.26265471 Ry
     hartree contribution      =     632.62790068 Ry
     xc contribution           =      -6.95034151 Ry
     ewald contribution        =     618.74264761 Ry
     smearing contrib. (-TS)   =      -0.00009332 Ry

     convergence has been achieved in  13 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00169813   -0.00132943    0.00000000
     atom    2 type  1   force =    -0.00169813    0.00132943    0.00000000

     Total force =     0.003050     Total SCF correction =     0.000002


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.19
  -0.00000095  -0.00004874   0.00000000         -0.14     -7.17      0.00
  -0.00004874   0.00000483   0.00000000         -7.17      0.71      0.00
   0.00000000   0.00000000   0.00000000          0.00      0.00      0.00


     number of scf cycles    =   6
     number of bfgs steps    =   5

     enthalpy old            =     -22.8423962614 Ry
     enthalpy new            =     -22.8425412618 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0109791625 bohr
     new conv_thr            =       0.0000000001 Ry

     new unit-cell volume =    557.91602 a.u.^3 (    82.67462 Ang^3 )
     density =      0.48248 g/cm^3

CELL_PARAMETERS (angstrom)
   2.441894807  -0.064748545   0.000000000
  -1.157235637   2.146731808   0.000000000
   0.000000000   0.000000000  16.000000000

ATOMIC_POSITIONS (angstrom)
C       -0.040692835  -0.020602206   0.000000000
C        0.002947782   1.389644071   0.000000000



     Writing output data file graphene_bc3_vc-relax_p002.save
     Check: negative starting charge=   -0.000388
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000388

     negative rho (up, down):  3.568E-04 0.000E+00
     extrapolated charge    7.97662, renormalised to    7.98000

     total cpu time spent up to now is      367.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.00E-06,  avg # of iterations = 10.7

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

     Davidson diagonalization with overlap
     ethr =  4.60E-08,  avg # of iterations =  6.0

     negative rho (up, down):  3.607E-04 0.000E+00

     total cpu time spent up to now is      375.1 secs

     total energy              =     -22.84290207 Ry
     Harris-Foulkes estimate   =     -23.37568368 Ry
     estimated scf accuracy    <       0.00000610 Ry

     iteration #  2     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  7.64E-08,  avg # of iterations =  9.7

     negative rho (up, down):  3.605E-04 0.000E+00

     total cpu time spent up to now is      378.9 secs

     total energy              =     -22.84263256 Ry
     Harris-Foulkes estimate   =     -22.84263387 Ry
     estimated scf accuracy    <       0.00000257 Ry

     iteration #  3     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.22E-08,  avg # of iterations =  2.6

     negative rho (up, down):  3.610E-04 0.000E+00

     total cpu time spent up to now is      380.8 secs

     total energy              =     -22.84263251 Ry
     Harris-Foulkes estimate   =     -22.84263285 Ry
     estimated scf accuracy    <       0.00000048 Ry

     iteration #  4     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.04E-09,  avg # of iterations =  5.0

     negative rho (up, down):  3.610E-04 0.000E+00

     total cpu time spent up to now is      383.4 secs

     total energy              =     -22.84263299 Ry
     Harris-Foulkes estimate   =     -22.84263300 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  5     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.33E-09,  avg # of iterations =  2.8

     negative rho (up, down):  3.610E-04 0.000E+00

     total cpu time spent up to now is      385.4 secs

     total energy              =     -22.84263298 Ry
     Harris-Foulkes estimate   =     -22.84263301 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  6     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-09,  avg # of iterations =  1.0

     negative rho (up, down):  3.609E-04 0.000E+00

     total cpu time spent up to now is      387.0 secs

     total energy              =     -22.84263296 Ry
     Harris-Foulkes estimate   =     -22.84263299 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  7     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.45E-10,  avg # of iterations =  3.7

     negative rho (up, down):  3.609E-04 0.000E+00

     total cpu time spent up to now is      389.0 secs

     total energy              =     -22.84263297 Ry
     Harris-Foulkes estimate   =     -22.84263297 Ry
     estimated scf accuracy    <          6.1E-09 Ry

     iteration #  8     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.58E-11,  avg # of iterations =  4.2

     negative rho (up, down):  3.609E-04 0.000E+00

     total cpu time spent up to now is      391.5 secs

     total energy              =     -22.84263298 Ry
     Harris-Foulkes estimate   =     -22.84263298 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     iteration #  9     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.66E-11,  avg # of iterations =  1.9

     negative rho (up, down):  3.610E-04 0.000E+00

     total cpu time spent up to now is      393.2 secs

     total energy              =     -22.84263298 Ry
     Harris-Foulkes estimate   =     -22.84263298 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration # 10     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.72E-11,  avg # of iterations =  1.2

     negative rho (up, down):  3.610E-04 0.000E+00

     total cpu time spent up to now is      394.9 secs

     total energy              =     -22.84263298 Ry
     Harris-Foulkes estimate   =     -22.84263298 Ry
     estimated scf accuracy    <          3.7E-10 Ry

     iteration # 11     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.70E-12,  avg # of iterations =  4.3

     negative rho (up, down):  3.610E-04 0.000E+00

     total cpu time spent up to now is      397.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2441 PWs)   bands (ev):

   -29.2698 -17.5056 -12.7939 -12.7372  -6.3944  -5.0260  -4.1122  -2.1733

          k = 0.0028 0.1042 0.0000 (  2455 PWs)   bands (ev):

   -29.1043 -17.3048 -13.4011 -13.1223  -6.1679  -4.7976  -3.8865  -1.9480

          k = 0.0055 0.2084 0.0000 (  2456 PWs)   bands (ev):

   -28.6093 -16.7078 -15.0295 -13.9356  -5.4887  -4.1118  -3.2125  -1.3176

          k = 0.0083 0.3126 0.0000 (  2457 PWs)   bands (ev):

   -27.7905 -17.1297 -15.7334 -14.8357  -4.3625  -2.9723  -2.3779  -1.9922

          k = 0.0111 0.4168 0.0000 (  2470 PWs)   bands (ev):

   -26.6590 -19.3445 -15.5851 -14.4321  -4.6858  -2.7770  -1.7416  -1.3234

          k = 0.0138 0.5210 0.0000 (  2483 PWs)   bands (ev):

   -25.2398 -21.4686 -16.0683 -12.9672  -6.8829  -1.9374  -0.7516   0.6907

          k =-0.0166-0.6252 0.0000 (  2494 PWs)   bands (ev):

   -23.8807 -23.0708 -16.2341 -12.0911  -8.0200  -2.0062   1.6306   1.6566

          k = 0.0916 0.0494 0.0000 (  2455 PWs)   bands (ev):

   -29.1049 -17.3054 -13.4390 -13.0838  -6.1686  -4.7983  -3.8872  -1.9488

          k = 0.0944 0.1536 0.0000 (  2459 PWs)   bands (ev):

   -28.7757 -16.9076 -14.4399 -13.8016  -5.7171  -4.3424  -3.4382  -1.5008

          k = 0.0971 0.2578 0.0000 (  2459 PWs)   bands (ev):

   -28.1201 -16.1297 -16.1144 -14.8428  -4.8140  -3.4290  -2.5470  -1.4123

          k = 0.0999 0.3620 0.0000 (  2455 PWs)   bands (ev):

   -27.1461 -18.1995 -15.7463 -14.9785  -3.6663  -3.4185  -2.0640  -1.2075

          k = 0.1027 0.4662 0.0000 (  2464 PWs)   bands (ev):

   -25.8703 -20.3408 -16.3879 -13.5618  -5.8947  -1.6804  -1.1142  -0.2164

          k = 0.1054 0.5704 0.0000 (  2483 PWs)   bands (ev):

   -24.3495 -22.3276 -16.7176 -12.2081  -7.7213  -1.2750   0.5390   2.0148

          k = 0.0750-0.5758 0.0000 (  2495 PWs)   bands (ev):

   -24.3378 -22.3419 -16.7134 -12.2024  -7.7274  -1.2795   0.5554   2.0320

          k = 0.0778-0.4716 0.0000 (  2475 PWs)   bands (ev):

   -25.8602 -20.3586 -16.3761 -13.5527  -5.9032  -1.6672  -1.1268  -0.2037

          k = 0.0806-0.3674 0.0000 (  2463 PWs)   bands (ev):

   -27.1382 -18.2178 -15.7292 -14.9704  -3.6698  -3.4097  -2.0537  -1.1986

          k = 0.0833-0.2632 0.0000 (  2453 PWs)   bands (ev):

   -28.1145 -16.1351 -16.1127 -14.8313  -4.8066  -3.4214  -2.5406  -1.4097

          k = 0.0861-0.1590 0.0000 (  2452 PWs)   bands (ev):

   -28.7724 -16.9039 -14.4129 -13.8273  -5.7126  -4.3379  -3.4339  -1.4964

          k = 0.0888-0.0548 0.0000 (  2430 PWs)   bands (ev):

   -29.1038 -17.3041 -13.3896 -13.1326  -6.1671  -4.7968  -3.8858  -1.9472

          k = 0.1832 0.0988 0.0000 (  2456 PWs)   bands (ev):

   -28.6117 -16.7102 -15.0683 -13.8930  -5.4918  -4.1149  -3.2154  -1.3076

          k = 0.1860 0.2030 0.0000 (  2459 PWs)   bands (ev):

   -28.1218 -16.1547 -16.1219 -14.8076  -4.8163  -3.4312  -2.5500  -1.4203

          k = 0.1887 0.3072 0.0000 (  2449 PWs)   bands (ev):

   -27.3110 -17.4363 -16.2303 -15.1648  -3.6919  -3.1646  -2.2909  -1.4452

          k = 0.1915 0.4114 0.0000 (  2454 PWs)   bands (ev):

   -26.1924 -19.1585 -17.3088 -13.8808  -5.1495  -2.1302  -0.7037   0.0404

          k = 0.1943 0.5156 0.0000 (  2469 PWs)   bands (ev):

   -24.7954 -21.1032 -17.8765 -12.4131  -7.1107  -0.1679   0.5944   1.3242

          k = 0.1970 0.6198 0.0000 (  2481 PWs)   bands (ev):

   -23.4650 -22.6428 -18.0533 -11.4811  -8.2215   0.5188   1.7840   2.2038

          k = 0.1666-0.5264 0.0000 (  2481 PWs)   bands (ev):

   -24.7730 -21.1358 -17.8633 -12.3958  -7.1255  -0.1382   0.5817   1.3496

          k = 0.1694-0.4222 0.0000 (  2472 PWs)   bands (ev):

   -26.1743 -19.1917 -17.2885 -13.8632  -5.1588  -2.1065  -0.6798   0.0625

          k = 0.1722-0.3180 0.0000 (  2460 PWs)   bands (ev):

   -27.2976 -17.4403 -16.2337 -15.1506  -3.6743  -3.1605  -2.2731  -1.4283

          k = 0.1749-0.2138 0.0000 (  2443 PWs)   bands (ev):

   -28.1130 -16.1217 -16.1059 -14.8514  -4.8044  -3.4194  -2.5377  -1.4050

          k = 0.1777-0.1096 0.0000 (  2438 PWs)   bands (ev):

   -28.6073 -16.7051 -15.0123 -13.9532  -5.4858  -4.1089  -3.2095  -1.3202

          k = 0.1804-0.0054 0.0000 (  2452 PWs)   bands (ev):

   -28.7742 -16.9056 -14.4404 -13.7995  -5.7149  -4.3402  -3.4361  -1.4983

          k = 0.2748 0.1481 0.0000 (  2457 PWs)   bands (ev):

   -27.7959 -17.1653 -15.7386 -14.7900  -4.3693  -2.9791  -2.3961  -1.9975

          k = 0.2776 0.2523 0.0000 (  2455 PWs)   bands (ev):

   -27.1508 -18.2345 -15.7003 -14.9830  -3.6832  -3.4252  -2.0697  -1.2101

          k = 0.2803 0.3565 0.0000 (  2454 PWs)   bands (ev):

   -26.1954 -19.1866 -17.2742 -13.8836  -5.1594  -2.1337  -0.7071   0.0387

          k = 0.2831 0.4607 0.0000 (  2461 PWs)   bands (ev):

   -24.9530 -20.1609 -18.8344 -12.5063  -6.7928  -0.4115   1.0256   1.3754

          k = 0.2859 0.5649 0.0000 (  2467 PWs)   bands (ev):

   -23.4951 -21.6172 -19.5435 -11.0782  -8.3449   1.0554   1.9995   2.7881

          k = 0.2886 0.6691 0.0000 (  2476 PWs)   bands (ev):

   -23.4596 -21.6597 -19.5362 -11.0571  -8.3615   1.0677   2.0431   2.7822

          k = 0.2582-0.4771 0.0000 (  2474 PWs)   bands (ev):

   -24.9222 -20.1896 -18.8358 -12.4785  -6.8048  -0.3731   1.0605   1.4027

          k = 0.2610-0.3729 0.0000 (  2449 PWs)   bands (ev):

   -26.1717 -19.1727 -17.3116 -13.8591  -5.1539  -2.1034  -0.6765   0.0638

          k = 0.2638-0.2687 0.0000 (  2441 PWs)   bands (ev):

   -27.1341 -18.1952 -15.7583 -14.9645  -3.6580  -3.4060  -2.0492  -1.1946

          k = 0.2665-0.1645 0.0000 (  2430 PWs)   bands (ev):

   -27.7860 -17.1099 -15.7271 -14.8600  -4.3559  -2.9659  -2.3646  -1.9921

          k = 0.2693-0.0603 0.0000 (  2443 PWs)   bands (ev):

   -28.1160 -16.1233 -16.1077 -14.8512  -4.8082  -3.4231  -2.5410  -1.4093

          k = 0.2720 0.0439 0.0000 (  2453 PWs)   bands (ev):

   -28.1193 -16.1640 -16.1191 -14.7965  -4.8126  -3.4275  -2.5463  -1.4218

          k = 0.3664 0.1975 0.0000 (  2470 PWs)   bands (ev):

   -26.6685 -19.3746 -15.5370 -14.4408  -4.7085  -2.7881  -1.6750  -1.3239

          k = 0.3692 0.3017 0.0000 (  2464 PWs)   bands (ev):

   -25.8793 -20.3711 -16.3394 -13.5699  -5.9161  -1.6893  -1.0376  -0.2260

          k = 0.3719 0.4059 0.0000 (  2469 PWs)   bands (ev):

   -24.8031 -21.1310 -17.8352 -12.4198  -7.1255  -0.1754   0.6785   1.3213

          k = 0.3747 0.5101 0.0000 (  2467 PWs)   bands (ev):

   -23.5012 -21.6365 -19.5161 -11.0833  -8.3497   1.0609   1.9984   2.8848

          k = 0.3775 0.6143 0.0000 (  2475 PWs)   bands (ev):

   -22.2463 -22.1928 -20.5367  -9.6932  -9.6597   0.7904   3.4118   3.4787

          k = 0.3802 0.7185 0.0000 (  2462 PWs)   bands (ev):

   -23.4522 -21.6504 -19.5540 -11.0452  -8.3669   1.0644   2.0431   2.7055

          k = 0.3498-0.4277 0.0000 (  2464 PWs)   bands (ev):

   -24.7657 -21.1178 -17.8917 -12.3841  -7.1228  -0.1317   0.5079   1.3570

          k = 0.3526-0.3235 0.0000 (  2462 PWs)   bands (ev):

   -25.8521 -20.3386 -16.4087 -13.5409  -5.8947  -1.6601  -1.1916  -0.1956

          k = 0.3554-0.2193 0.0000 (  2460 PWs)   bands (ev):

   -26.6507 -19.3262 -15.6152 -14.4206  -4.6756  -2.7668  -1.7990  -1.3184

          k = 0.3581-0.1151 0.0000 (  2441 PWs)   bands (ev):

   -27.1383 -18.1875 -15.7651 -14.9682  -3.6584  -3.4108  -2.0536  -1.2023

          k = 0.3609-0.0109 0.0000 (  2460 PWs)   bands (ev):

   -27.3048 -17.4481 -16.2212 -15.1571  -3.6833  -3.1676  -2.2821  -1.4366

          k = 0.3637 0.0933 0.0000 (  2463 PWs)   bands (ev):

   -27.1472 -18.2449 -15.6903 -14.9786  -3.6872  -3.4212  -2.0647  -1.2051

          k = 0.4580 0.2469 0.0000 (  2483 PWs)   bands (ev):

   -25.2551 -21.4917 -16.0186 -12.9798  -6.9053  -1.8548  -0.7688   0.6724

          k = 0.4608 0.3511 0.0000 (  2483 PWs)   bands (ev):

   -24.3657 -22.3491 -16.6695 -12.2205  -7.7419  -1.1890   0.5225   1.9979

          k = 0.4635 0.4553 0.0000 (  2481 PWs)   bands (ev):

   -23.4901 -22.6515 -18.0135 -11.4940  -8.2338   0.6126   1.7837   2.1784

          k = 0.4663 0.5595 0.0000 (  2476 PWs)   bands (ev):

   -23.4840 -21.6588 -19.5106 -11.0705  -8.3616   1.0687   2.0208   2.8733

          k = 0.4691 0.6637 0.0000 (  2462 PWs)   bands (ev):

   -23.4706 -21.6303 -19.5557 -11.0536  -8.3623   1.0600   2.0220   2.7075

          k = 0.4718 0.7679 0.0000 (  2459 PWs)   bands (ev):

   -23.4334 -22.6506 -18.0799 -11.4552  -8.2315   0.4379   1.7865   2.2292

          k = 0.4414-0.3783 0.0000 (  2448 PWs)   bands (ev):

   -24.3212 -22.3307 -16.7462 -12.1798  -7.7274  -1.3538   0.5706   2.0465

          k = 0.4442-0.2741 0.0000 (  2458 PWs)   bands (ev):

   -25.2258 -21.4550 -16.1012 -12.9477  -6.8788  -2.0079  -0.7358   0.7069

          k = 0.4470-0.1699 0.0000 (  2462 PWs)   bands (ev):

   -25.8576 -20.3300 -16.4143 -13.5450  -5.8921  -1.6663  -1.1836  -0.2022

          k = 0.4497-0.0657 0.0000 (  2449 PWs)   bands (ev):

   -26.1813 -19.1594 -17.3178 -13.8670  -5.1537  -2.1155  -0.6886   0.0535

          k = 0.4525 0.0385 0.0000 (  2472 PWs)   bands (ev):

   -26.1870 -19.2063 -17.2604 -13.8739  -5.1684  -2.1221  -0.6954   0.0504

          k = 0.4553 0.1427 0.0000 (  2475 PWs)   bands (ev):

   -25.8746 -20.3802 -16.3332 -13.5649  -5.9220  -1.6824  -1.0421  -0.2208

          k =-0.5496-0.2963 0.0000 (  2494 PWs)   bands (ev):

   -23.9081 -23.0814 -16.1839 -12.1059  -8.0412  -1.9211   1.6040   1.6311

          k =-0.5469-0.1921 0.0000 (  2495 PWs)   bands (ev):

   -24.3602 -22.3560 -16.6673 -12.2173  -7.7457  -1.1906   0.5304   2.0054

          k =-0.5441-0.0879 0.0000 (  2481 PWs)   bands (ev):

   -24.7926 -21.1475 -17.8277 -12.4100  -7.1358  -0.1606   0.6755   1.3307

          k =-0.5413 0.0163 0.0000 (  2474 PWs)   bands (ev):

   -24.9385 -20.1819 -18.8271 -12.4902  -6.8050  -0.3926   1.0438   1.3903

          k =-0.5386 0.1205 0.0000 (  2464 PWs)   bands (ev):

   -24.7776 -21.1018 -17.8973 -12.3916  -7.1184  -0.1465   0.5170   1.3444

          k =-0.5358 0.2247 0.0000 (  2448 PWs)   bands (ev):

   -24.3274 -22.3233 -16.7482 -12.1823  -7.7252  -1.3509   0.5620   2.0380

          k =-0.5662-0.9215 0.0000 (  2430 PWs)   bands (ev):

   -23.8478 -23.0750 -16.2677 -12.0635  -8.0231  -2.0794   1.6572   1.6781

     the Fermi energy is    -9.8740 ev

!    total energy              =     -22.84263298 Ry
     Harris-Foulkes estimate   =     -22.84263298 Ry
     estimated scf accuracy    <          1.2E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -1267.80088766 Ry
     hartree contribution      =     632.89671128 Ry
     xc contribution           =      -6.95127735 Ry
     ewald contribution        =     619.01291708 Ry
     smearing contrib. (-TS)   =      -0.00009632 Ry

     convergence has been achieved in  11 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00051104    0.00168520    0.00000000
     atom    2 type  1   force =    -0.00051104   -0.00168520    0.00000000

     Total force =     0.002490     Total SCF correction =     0.000001


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.57
   0.00000549  -0.00002232   0.00000000          0.81     -3.28      0.00
  -0.00002232   0.00000613   0.00000000         -3.28      0.90      0.00
   0.00000000   0.00000000   0.00000000          0.00      0.00      0.00


     number of scf cycles    =   7
     number of bfgs steps    =   6

     enthalpy old            =     -22.8425412618 Ry
     enthalpy new            =     -22.8426329755 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0099109475 bohr
     new conv_thr            =            1.0E-10 Ry

     new unit-cell volume =    558.20418 a.u.^3 (    82.71732 Ang^3 )
     density =      0.48223 g/cm^3

CELL_PARAMETERS (angstrom)
   2.442581176  -0.069555463   0.000000000
  -1.161974550   2.149633559   0.000000000
   0.000000000   0.000000000  16.000000000

ATOMIC_POSITIONS (angstrom)
C       -0.040353948  -0.019750082   0.000000000
C       -0.000255166   1.389269482   0.000000000



     Writing output data file graphene_bc3_vc-relax_p002.save
     Check: negative starting charge=   -0.000388
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000387

     negative rho (up, down):  3.606E-04 0.000E+00
     extrapolated charge    7.98413, renormalised to    7.98000

     total cpu time spent up to now is      398.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.00E-06,  avg # of iterations = 18.9

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

     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  8.14E-08,  avg # of iterations =  7.7

     negative rho (up, down):  3.610E-04 0.000E+00

     total cpu time spent up to now is      407.2 secs

     total energy              =     -22.84236846 Ry
     Harris-Foulkes estimate   =     -22.19217622 Ry
     estimated scf accuracy    <       0.00000955 Ry

     iteration #  2     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.20E-07,  avg # of iterations = 14.0

     negative rho (up, down):  3.625E-04 0.000E+00

     total cpu time spent up to now is      411.6 secs

     total energy              =     -22.84265590 Ry
     Harris-Foulkes estimate   =     -22.84265831 Ry
     estimated scf accuracy    <       0.00000402 Ry

     iteration #  3     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.03E-08,  avg # of iterations =  2.1

     negative rho (up, down):  3.634E-04 0.000E+00

     total cpu time spent up to now is      413.4 secs

     total energy              =     -22.84265551 Ry
     Harris-Foulkes estimate   =     -22.84265639 Ry
     estimated scf accuracy    <       0.00000074 Ry

     iteration #  4     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.22E-09,  avg # of iterations =  4.9

     negative rho (up, down):  3.634E-04 0.000E+00

     total cpu time spent up to now is      416.2 secs

     total energy              =     -22.84265621 Ry
     Harris-Foulkes estimate   =     -22.84265624 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  5     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.79E-09,  avg # of iterations =  3.1

     negative rho (up, down):  3.634E-04 0.000E+00

     total cpu time spent up to now is      418.2 secs

     total energy              =     -22.84265620 Ry
     Harris-Foulkes estimate   =     -22.84265624 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  6     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.01E-09,  avg # of iterations =  2.2

     negative rho (up, down):  3.635E-04 0.000E+00

     total cpu time spent up to now is      420.0 secs

     total energy              =     -22.84265620 Ry
     Harris-Foulkes estimate   =     -22.84265621 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  7     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.81E-10,  avg # of iterations =  5.0

     negative rho (up, down):  3.635E-04 0.000E+00

     total cpu time spent up to now is      422.8 secs

     total energy              =     -22.84265622 Ry
     Harris-Foulkes estimate   =     -22.84265622 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     iteration #  8     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-11,  avg # of iterations =  4.3

     negative rho (up, down):  3.635E-04 0.000E+00

     total cpu time spent up to now is      425.2 secs

     total energy              =     -22.84265622 Ry
     Harris-Foulkes estimate   =     -22.84265622 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     iteration #  9     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.45E-11,  avg # of iterations =  1.0

     negative rho (up, down):  3.635E-04 0.000E+00

     total cpu time spent up to now is      426.7 secs

     total energy              =     -22.84265622 Ry
     Harris-Foulkes estimate   =     -22.84265622 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration # 10     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-11,  avg # of iterations =  1.8

     negative rho (up, down):  3.635E-04 0.000E+00

     total cpu time spent up to now is      428.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2441 PWs)   bands (ev):

   -29.2630 -17.4998 -12.7811 -12.7494  -6.3917  -5.0238  -4.1101  -2.1709

          k = 0.0030 0.1042 0.0000 (  2455 PWs)   bands (ev):

   -29.0976 -17.2990 -13.4203 -13.1014  -6.1652  -4.7954  -3.8845  -1.9457

          k = 0.0059 0.2083 0.0000 (  2456 PWs)   bands (ev):

   -28.6029 -16.7019 -15.0438 -13.9172  -5.4863  -4.1099  -3.2104  -1.3125

          k = 0.0089 0.3125 0.0000 (  2457 PWs)   bands (ev):

   -27.7845 -17.1386 -15.7272 -14.8204  -4.3603  -2.9708  -2.3829  -1.9967

          k = 0.0119 0.4167 0.0000 (  2470 PWs)   bands (ev):

   -26.6536 -19.3494 -15.5719 -14.4249  -4.6964  -2.7758  -1.7449  -1.3238

          k = 0.0148 0.5209 0.0000 (  2483 PWs)   bands (ev):

   -25.2347 -21.4712 -16.0561 -12.9570  -6.8966  -1.9435  -0.7514   0.6891

          k =-0.0178-0.6250 0.0000 (  2494 PWs)   bands (ev):

   -23.8702 -23.0782 -16.2223 -12.0764  -8.0382  -2.0132   1.6318   1.6530

          k = 0.0917 0.0496 0.0000 (  2455 PWs)   bands (ev):

   -29.0975 -17.2990 -13.4100 -13.1121  -6.1652  -4.7954  -3.8844  -1.9454

          k = 0.0946 0.1537 0.0000 (  2459 PWs)   bands (ev):

   -28.7674 -16.8998 -14.4431 -13.7950  -5.7121  -4.3379  -3.4339  -1.4959

          k = 0.0976 0.2579 0.0000 (  2459 PWs)   bands (ev):

   -28.1108 -16.1444 -16.1108 -14.8163  -4.8076  -3.4228  -2.5422  -1.4222

          k = 0.1006 0.3621 0.0000 (  2455 PWs)   bands (ev):

   -27.1361 -18.2178 -15.7213 -14.9674  -3.6764  -3.4151  -2.0568  -1.2024

          k = 0.1035 0.4663 0.0000 (  2464 PWs)   bands (ev):

   -25.8596 -20.3546 -16.3683 -13.5483  -5.9123  -1.6719  -1.1246  -0.2095

          k = 0.1065 0.5704 0.0000 (  2483 PWs)   bands (ev):

   -24.3371 -22.3387 -16.7035 -12.1918  -7.7415  -1.2835   0.5481   2.0226

          k = 0.0739-0.5755 0.0000 (  2495 PWs)   bands (ev):

   -24.3382 -22.3373 -16.7042 -12.1932  -7.7398  -1.2840   0.5460   2.0215

          k = 0.0768-0.4713 0.0000 (  2475 PWs)   bands (ev):

   -25.8606 -20.3522 -16.3709 -13.5501  -5.9089  -1.6739  -1.1255  -0.2098

          k = 0.0798-0.3671 0.0000 (  2463 PWs)   bands (ev):

   -27.1368 -18.2136 -15.7262 -14.9690  -3.6735  -3.4160  -2.0585  -1.2043

          k = 0.0828-0.2630 0.0000 (  2453 PWs)   bands (ev):

   -28.1113 -16.1367 -16.1110 -14.8257  -4.8086  -3.4241  -2.5430  -1.4193

          k = 0.0857-0.1588 0.0000 (  2452 PWs)   bands (ev):

   -28.7677 -16.9005 -14.4280 -13.8108  -5.7127  -4.3385  -3.4345  -1.4966

          k = 0.0887-0.0546 0.0000 (  2430 PWs)   bands (ev):

   -29.0976 -17.2993 -13.3961 -13.1255  -6.1654  -4.7956  -3.8847  -1.9460

          k = 0.1834 0.0991 0.0000 (  2456 PWs)   bands (ev):

   -28.6028 -16.7021 -15.0357 -13.9263  -5.4863  -4.1100  -3.2105  -1.3106

          k = 0.1863 0.2033 0.0000 (  2459 PWs)   bands (ev):

   -28.1108 -16.1401 -16.1107 -14.8216  -4.8076  -3.4228  -2.5423  -1.4206

          k = 0.1893 0.3075 0.0000 (  2449 PWs)   bands (ev):

   -27.2979 -17.4509 -16.2138 -15.1509  -3.6804  -3.1731  -2.2793  -1.4351

          k = 0.1923 0.4116 0.0000 (  2454 PWs)   bands (ev):

   -26.1773 -19.1854 -17.2811 -13.8641  -5.1665  -2.1159  -0.6893   0.0536

          k = 0.1952 0.5158 0.0000 (  2469 PWs)   bands (ev):

   -24.7781 -21.1255 -17.8564 -12.3936  -7.1332  -0.1508   0.5845   1.3376

          k = 0.1982 0.6200 0.0000 (  2481 PWs)   bands (ev):

   -23.4539 -22.6518 -18.0420 -11.4670  -8.2391   0.5122   1.7836   2.2049

          k = 0.1656-0.5259 0.0000 (  2481 PWs)   bands (ev):

   -24.7803 -21.1209 -17.8597 -12.3975  -7.1275  -0.1550   0.5820   1.3378

          k = 0.1685-0.4218 0.0000 (  2472 PWs)   bands (ev):

   -26.1788 -19.1772 -17.2897 -13.8678  -5.1601  -2.1189  -0.6927   0.0498

          k = 0.1715-0.3176 0.0000 (  2460 PWs)   bands (ev):

   -27.2990 -17.4375 -16.2283 -15.1539  -3.6826  -3.1676  -2.2818  -1.4376

          k = 0.1745-0.2134 0.0000 (  2443 PWs)   bands (ev):

   -28.1115 -16.1304 -16.1110 -14.8338  -4.8091  -3.4244  -2.5441  -1.4172

          k = 0.1774-0.1092 0.0000 (  2438 PWs)   bands (ev):

   -28.6032 -16.7031 -15.0276 -13.9348  -5.4870  -4.1105  -3.2112  -1.3173

          k = 0.1804-0.0051 0.0000 (  2452 PWs)   bands (ev):

   -28.7676 -16.9006 -14.4175 -13.8218  -5.7127  -4.3386  -3.4346  -1.4971

          k = 0.2750 0.1487 0.0000 (  2457 PWs)   bands (ev):

   -27.7843 -17.1327 -15.7278 -14.8279  -4.3604  -2.9707  -2.3815  -1.9948

          k = 0.2780 0.2528 0.0000 (  2455 PWs)   bands (ev):

   -27.1359 -18.2133 -15.7271 -14.9680  -3.6748  -3.4142  -2.0568  -1.2021

          k = 0.2810 0.3570 0.0000 (  2454 PWs)   bands (ev):

   -26.1772 -19.1823 -17.2849 -13.8647  -5.1648  -2.1158  -0.6892   0.0536

          k = 0.2839 0.4612 0.0000 (  2461 PWs)   bands (ev):

   -24.9314 -20.1849 -18.8193 -12.4839  -6.8098  -0.3895   1.0464   1.3916

          k = 0.2869 0.5654 0.0000 (  2467 PWs)   bands (ev):

   -23.4695 -21.6476 -19.5259 -11.0547  -8.3685   1.0650   2.0235   2.7776

          k = 0.2899 0.6695 0.0000 (  2476 PWs)   bands (ev):

   -23.4734 -21.6406 -19.5294 -11.0607  -8.3617   1.0617   2.0167   2.7789

          k = 0.2572-0.4764 0.0000 (  2474 PWs)   bands (ev):

   -24.9342 -20.1725 -18.8299 -12.4907  -6.8008  -0.3944   1.0408   1.3862

          k = 0.2602-0.3722 0.0000 (  2449 PWs)   bands (ev):

   -26.1792 -19.1735 -17.2934 -13.8700  -5.1576  -2.1195  -0.6931   0.0495

          k = 0.2632-0.2680 0.0000 (  2441 PWs)   bands (ev):

   -27.1373 -18.2075 -15.7332 -14.9718  -3.6727  -3.4147  -2.0597  -1.2024

          k = 0.2661-0.1639 0.0000 (  2430 PWs)   bands (ev):

   -27.7851 -17.1283 -15.7300 -14.8321  -4.3620  -2.9723  -2.3832  -1.9926

          k = 0.2691-0.0597 0.0000 (  2443 PWs)   bands (ev):

   -28.1114 -16.1273 -16.1101 -14.8384  -4.8092  -3.4244  -2.5442  -1.4155

          k = 0.2721 0.0445 0.0000 (  2453 PWs)   bands (ev):

   -28.1111 -16.1292 -16.1101 -14.8356  -4.8086  -3.4240  -2.5432  -1.4159

          k = 0.3667 0.1982 0.0000 (  2470 PWs)   bands (ev):

   -26.6532 -19.3450 -15.5783 -14.4263  -4.6920  -2.7755  -1.7479  -1.3238

          k = 0.3697 0.3024 0.0000 (  2464 PWs)   bands (ev):

   -25.8594 -20.3508 -16.3738 -13.5500  -5.9078  -1.6717  -1.1272  -0.2105

          k = 0.3727 0.4066 0.0000 (  2469 PWs)   bands (ev):

   -24.7781 -21.1219 -17.8609 -12.3958  -7.1288  -0.1505   0.5818   1.3372

          k = 0.3756 0.5108 0.0000 (  2467 PWs)   bands (ev):

   -23.4701 -21.6439 -19.5293 -11.0575  -8.3645   1.0641   2.0237   2.7755

          k = 0.3786 0.6149 0.0000 (  2475 PWs)   bands (ev):

   -22.2262 -22.2074 -20.5304  -9.6860  -9.6658   0.7897   3.4317   3.4551

          k = 0.3816 0.7191 0.0000 (  2462 PWs)   bands (ev):

   -23.4764 -21.6332 -19.5342 -11.0694  -8.3512   1.0605   2.0172   2.7878

          k = 0.3489-0.4268 0.0000 (  2464 PWs)   bands (ev):

   -24.7817 -21.1160 -17.8643 -12.4055  -7.1183  -0.1560   0.5933   1.3349

          k = 0.3519-0.3226 0.0000 (  2462 PWs)   bands (ev):

   -25.8617 -20.3473 -16.3767 -13.5573  -5.9011  -1.6754  -1.1155  -0.2127

          k = 0.3549-0.2185 0.0000 (  2460 PWs)   bands (ev):

   -26.6547 -19.3428 -15.5804 -14.4309  -4.6889  -2.7776  -1.7379  -1.3245

          k = 0.3578-0.1143 0.0000 (  2441 PWs)   bands (ev):

   -27.1372 -18.2062 -15.7347 -14.9722  -3.6711  -3.4145  -2.0597  -1.2030

          k = 0.3608-0.0101 0.0000 (  2460 PWs)   bands (ev):

   -27.2988 -17.4300 -16.2366 -15.1546  -3.6826  -3.1639  -2.2819  -1.4379

          k = 0.3638 0.0941 0.0000 (  2463 PWs)   bands (ev):

   -27.1364 -18.2078 -15.7336 -14.9700  -3.6702  -3.4148  -2.0583  -1.2042

          k = 0.4584 0.2478 0.0000 (  2483 PWs)   bands (ev):

   -25.2344 -21.4675 -16.0620 -12.9602  -6.8899  -1.9462  -0.7510   0.6911

          k = 0.4614 0.3520 0.0000 (  2483 PWs)   bands (ev):

   -24.3375 -22.3347 -16.7089 -12.1963  -7.7337  -1.2861   0.5480   2.0222

          k = 0.4643 0.4561 0.0000 (  2481 PWs)   bands (ev):

   -23.4569 -22.6450 -18.0468 -11.4725  -8.2305   0.5091   1.7823   2.2047

          k = 0.4673 0.5603 0.0000 (  2476 PWs)   bands (ev):

   -23.4739 -21.6355 -19.5345 -11.0654  -8.3546   1.0594   2.0159   2.7771

          k = 0.4703 0.6645 0.0000 (  2462 PWs)   bands (ev):

   -23.4763 -21.6318 -19.5358 -11.0714  -8.3481   1.0592   2.0162   2.7883

          k = 0.4732 0.7687 0.0000 (  2459 PWs)   bands (ev):

   -23.4682 -22.6330 -18.0477 -11.4859  -8.2173   0.5237   1.7813   2.1961

          k = 0.4406-0.3773 0.0000 (  2448 PWs)   bands (ev):

   -24.3426 -22.3292 -16.7096 -12.2088  -7.7220  -1.2712   0.5426   2.0163

          k = 0.4436-0.2731 0.0000 (  2458 PWs)   bands (ev):

   -25.2371 -21.4652 -16.0625 -12.9692  -6.8827  -1.9316  -0.7547   0.6870

          k = 0.4465-0.1689 0.0000 (  2462 PWs)   bands (ev):

   -25.8615 -20.3470 -16.3773 -13.5578  -5.8996  -1.6758  -1.1169  -0.2128

          k = 0.4495-0.0647 0.0000 (  2449 PWs)   bands (ev):

   -26.1789 -19.1707 -17.2968 -13.8710  -5.1542  -2.1196  -0.6933   0.0488

          k = 0.4525 0.0394 0.0000 (  2472 PWs)   bands (ev):

   -26.1784 -19.1712 -17.2970 -13.8694  -5.1550  -2.1189  -0.6927   0.0491

          k = 0.4554 0.1436 0.0000 (  2475 PWs)   bands (ev):

   -25.8601 -20.3482 -16.3770 -13.5524  -5.9029  -1.6741  -1.1295  -0.2101

          k =-0.5501-0.2973 0.0000 (  2494 PWs)   bands (ev):

   -23.8730 -23.0717 -16.2280 -12.0820  -8.0289  -2.0157   1.6321   1.6536

          k =-0.5471-0.1932 0.0000 (  2495 PWs)   bands (ev):

   -24.3385 -22.3332 -16.7096 -12.1981  -7.7313  -1.2871   0.5462   2.0203

          k =-0.5442-0.0890 0.0000 (  2481 PWs)   bands (ev):

   -24.7800 -21.1167 -17.8652 -12.4009  -7.1206  -0.1551   0.5771   1.3354

          k =-0.5412 0.0152 0.0000 (  2474 PWs)   bands (ev):

   -24.9338 -20.1672 -18.8360 -12.4928  -6.7960  -0.3946   1.0398   1.3849

          k =-0.5382 0.1194 0.0000 (  2464 PWs)   bands (ev):

   -24.7814 -21.1154 -17.8653 -12.4066  -7.1158  -0.1564   0.5910   1.3332

          k =-0.5353 0.2235 0.0000 (  2448 PWs)   bands (ev):

   -24.3425 -22.3293 -16.7097 -12.2092  -7.7214  -1.2718   0.5430   2.0170

          k =-0.5679-0.9224 0.0000 (  2430 PWs)   bands (ev):

   -23.8840 -23.0605 -16.2276 -12.0961  -8.0165  -1.9997   1.6238   1.6519

     the Fermi energy is    -9.8731 ev

!    total energy              =     -22.84265622 Ry
     Harris-Foulkes estimate   =     -22.84265622 Ry
     estimated scf accuracy    <          1.4E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -1267.14408691 Ry
     hartree contribution      =     632.56859114 Ry
     xc contribution           =      -6.95016487 Ry
     ewald contribution        =     618.68310126 Ry
     smearing contrib. (-TS)   =      -0.00009683 Ry

     convergence has been achieved in  10 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00101716   -0.00179049    0.00000000
     atom    2 type  1   force =    -0.00101716    0.00179049    0.00000000

     Total force =     0.002912     Total SCF correction =     0.000003


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.11
  -0.00000114   0.00000306   0.00000000         -0.17      0.45      0.00
   0.00000306   0.00000343   0.00000000          0.45      0.50      0.00
   0.00000000   0.00000000   0.00000000          0.00      0.00      0.00


     number of scf cycles    =   8
     number of bfgs steps    =   7

     enthalpy old            =     -22.8426329755 Ry
     enthalpy new            =     -22.8426562163 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0010785808 bohr
     new conv_thr            =            1.0E-10 Ry

     new unit-cell volume =    558.28428 a.u.^3 (    82.72919 Ang^3 )
     density =      0.48216 g/cm^3

CELL_PARAMETERS (angstrom)
   2.442616005  -0.069259057   0.000000000
  -1.161723477   2.149758504   0.000000000
   0.000000000   0.000000000  16.000000000

ATOMIC_POSITIONS (angstrom)
C       -0.040122633  -0.020277962   0.000000000
C       -0.000314027   1.389964372   0.000000000



     Writing output data file graphene_bc3_vc-relax_p002.save
     Check: negative starting charge=   -0.000387
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000387

     negative rho (up, down):  3.636E-04 0.000E+00
     extrapolated charge    7.98115, renormalised to    7.98000

     total cpu time spent up to now is      429.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.8

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

     Davidson diagonalization with overlap
     ethr =  5.26E-09,  avg # of iterations =  8.1

     negative rho (up, down):  3.627E-04 0.000E+00

     total cpu time spent up to now is      435.1 secs

     total energy              =     -22.84257441 Ry
     Harris-Foulkes estimate   =     -22.66192220 Ry
     estimated scf accuracy    <       0.00000113 Ry

     iteration #  2     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-08,  avg # of iterations =  5.2

     negative rho (up, down):  3.629E-04 0.000E+00

     total cpu time spent up to now is      437.8 secs

     total energy              =     -22.84265851 Ry
     Harris-Foulkes estimate   =     -22.84265902 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration #  3     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.66E-09,  avg # of iterations =  3.3

     negative rho (up, down):  3.629E-04 0.000E+00

     total cpu time spent up to now is      439.7 secs

     total energy              =     -22.84265855 Ry
     Harris-Foulkes estimate   =     -22.84265857 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.45E-10,  avg # of iterations =  5.2

     negative rho (up, down):  3.629E-04 0.000E+00

     total cpu time spent up to now is      442.4 secs

     total energy              =     -22.84265858 Ry
     Harris-Foulkes estimate   =     -22.84265859 Ry
     estimated scf accuracy    <          4.7E-09 Ry

     iteration #  5     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.89E-11,  avg # of iterations =  3.3

     negative rho (up, down):  3.629E-04 0.000E+00

     total cpu time spent up to now is      444.8 secs

     total energy              =     -22.84265858 Ry
     Harris-Foulkes estimate   =     -22.84265858 Ry
     estimated scf accuracy    <          2.2E-10 Ry

     iteration #  6     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.79E-12,  avg # of iterations =  6.0

     negative rho (up, down):  3.629E-04 0.000E+00

     total cpu time spent up to now is      448.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2441 PWs)   bands (ev):

   -29.2613 -17.4983 -12.7681 -12.7626  -6.3908  -5.0229  -4.1093  -2.1701

          k = 0.0030 0.1042 0.0000 (  2455 PWs)   bands (ev):

   -29.0959 -17.2976 -13.4066 -13.1157  -6.1645  -4.7946  -3.8838  -1.9449

          k = 0.0059 0.2083 0.0000 (  2456 PWs)   bands (ev):

   -28.6012 -16.7010 -15.0338 -13.9282  -5.4857  -4.1093  -3.2102  -1.3152

          k = 0.0089 0.3125 0.0000 (  2457 PWs)   bands (ev):

   -27.7830 -17.1314 -15.7271 -14.8287  -4.3602  -2.9707  -2.3827  -1.9945

          k = 0.0118 0.4166 0.0000 (  2470 PWs)   bands (ev):

   -26.6521 -19.3439 -15.5784 -14.4262  -4.6921  -2.7759  -1.7482  -1.3243

          k = 0.0148 0.5208 0.0000 (  2483 PWs)   bands (ev):

   -25.2338 -21.4662 -16.0617 -12.9613  -6.8886  -1.9459  -0.7519   0.6883

          k =-0.0177-0.6250 0.0000 (  2494 PWs)   bands (ev):

   -23.8745 -23.0683 -16.2275 -12.0844  -8.0263  -2.0152   1.6295   1.6529

          k = 0.0917 0.0495 0.0000 (  2455 PWs)   bands (ev):

   -29.0959 -17.2976 -13.4108 -13.1114  -6.1645  -4.7946  -3.8838  -1.9447

          k = 0.0946 0.1537 0.0000 (  2459 PWs)   bands (ev):

   -28.7658 -16.8987 -14.4308 -13.8080  -5.7116  -4.3374  -3.4335  -1.4956

          k = 0.0976 0.2579 0.0000 (  2459 PWs)   bands (ev):

   -28.1094 -16.1339 -16.1096 -14.8285  -4.8075  -3.4229  -2.5424  -1.4200

          k = 0.1005 0.3620 0.0000 (  2455 PWs)   bands (ev):

   -27.1348 -18.2100 -15.7299 -14.9683  -3.6735  -3.4141  -2.0575  -1.2030

          k = 0.1035 0.4662 0.0000 (  2464 PWs)   bands (ev):

   -25.8586 -20.3487 -16.3747 -13.5514  -5.9053  -1.6731  -1.1283  -0.2106

          k = 0.1064 0.5703 0.0000 (  2483 PWs)   bands (ev):

   -24.3377 -22.3323 -16.7087 -12.1988  -7.7306  -1.2861   0.5465   2.0206

          k = 0.0740-0.5754 0.0000 (  2495 PWs)   bands (ev):

   -24.3382 -22.3318 -16.7089 -12.1994  -7.7301  -1.2863   0.5456   2.0205

          k = 0.0769-0.4713 0.0000 (  2475 PWs)   bands (ev):

   -25.8591 -20.3479 -16.3758 -13.5520  -5.9043  -1.6738  -1.1283  -0.2106

          k = 0.0799-0.3671 0.0000 (  2463 PWs)   bands (ev):

   -27.1351 -18.2087 -15.7317 -14.9688  -3.6729  -3.4146  -2.0582  -1.2038

          k = 0.0828-0.2629 0.0000 (  2453 PWs)   bands (ev):

   -28.1096 -16.1317 -16.1095 -14.8313  -4.8079  -3.4235  -2.5427  -1.4195

          k = 0.0858-0.1588 0.0000 (  2452 PWs)   bands (ev):

   -28.7659 -16.8990 -14.4267 -13.8119  -5.7118  -4.3376  -3.4338  -1.4958

          k = 0.0887-0.0546 0.0000 (  2430 PWs)   bands (ev):

   -29.0959 -17.2977 -13.4080 -13.1134  -6.1645  -4.7946  -3.8839  -1.9450

          k = 0.1833 0.0991 0.0000 (  2456 PWs)   bands (ev):

   -28.6013 -16.7009 -15.0370 -13.9246  -5.4857  -4.1094  -3.2101  -1.3101

          k = 0.1863 0.2032 0.0000 (  2459 PWs)   bands (ev):

   -28.1094 -16.1356 -16.1097 -14.8264  -4.8075  -3.4229  -2.5423  -1.4203

          k = 0.1893 0.3074 0.0000 (  2449 PWs)   bands (ev):

   -27.2967 -17.4407 -16.2240 -15.1515  -3.6808  -3.1698  -2.2801  -1.4359

          k = 0.1922 0.4116 0.0000 (  2454 PWs)   bands (ev):

   -26.1764 -19.1765 -17.2897 -13.8663  -5.1606  -2.1170  -0.6907   0.0517

          k = 0.1952 0.5157 0.0000 (  2469 PWs)   bands (ev):

   -24.7780 -21.1186 -17.8621 -12.3987  -7.1243  -0.1529   0.5799   1.3353

          k = 0.1981 0.6199 0.0000 (  2481 PWs)   bands (ev):

   -23.4585 -22.6415 -18.0463 -11.4749  -8.2278   0.5093   1.7816   2.2019

          k = 0.1656-0.5259 0.0000 (  2481 PWs)   bands (ev):

   -24.7789 -21.1170 -17.8632 -12.4000  -7.1226  -0.1545   0.5792   1.3370

          k = 0.1686-0.4217 0.0000 (  2472 PWs)   bands (ev):

   -26.1771 -19.1741 -17.2926 -13.8675  -5.1591  -2.1182  -0.6922   0.0504

          k = 0.1715-0.3176 0.0000 (  2460 PWs)   bands (ev):

   -27.2972 -17.4370 -16.2281 -15.1525  -3.6817  -3.1687  -2.2811  -1.4368

          k = 0.1745-0.2134 0.0000 (  2443 PWs)   bands (ev):

   -28.1097 -16.1333 -16.1099 -14.8290  -4.8081  -3.4236  -2.5430  -1.4201

          k = 0.1774-0.1092 0.0000 (  2438 PWs)   bands (ev):

   -28.6015 -16.7012 -15.0357 -13.9255  -5.4860  -4.1096  -3.2104  -1.3144

          k = 0.1804-0.0051 0.0000 (  2452 PWs)   bands (ev):

   -28.7660 -16.8990 -14.4307 -13.8077  -5.7118  -4.3376  -3.4338  -1.4958

          k = 0.2750 0.1486 0.0000 (  2457 PWs)   bands (ev):

   -27.7831 -17.1338 -15.7269 -14.8257  -4.3602  -2.9706  -2.3833  -1.9951

          k = 0.2780 0.2528 0.0000 (  2455 PWs)   bands (ev):

   -27.1349 -18.2119 -15.7275 -14.9681  -3.6742  -3.4145  -2.0576  -1.2029

          k = 0.2809 0.3569 0.0000 (  2454 PWs)   bands (ev):

   -26.1765 -19.1779 -17.2881 -13.8661  -5.1613  -2.1170  -0.6907   0.0517

          k = 0.2839 0.4611 0.0000 (  2461 PWs)   bands (ev):

   -24.9311 -20.1762 -18.8262 -12.4874  -6.8035  -0.3917   1.0431   1.3885

          k = 0.2868 0.5653 0.0000 (  2467 PWs)   bands (ev):

   -23.4713 -21.6387 -19.5309 -11.0621  -8.3586   1.0614   2.0198   2.7751

          k = 0.2898 0.6694 0.0000 (  2476 PWs)   bands (ev):

   -23.4727 -21.6364 -19.5319 -11.0639  -8.3569   1.0605   2.0172   2.7752

          k = 0.2573-0.4763 0.0000 (  2474 PWs)   bands (ev):

   -24.9323 -20.1725 -18.8291 -12.4896  -6.8015  -0.3936   1.0411   1.3866

          k = 0.2603-0.3722 0.0000 (  2449 PWs)   bands (ev):

   -26.1773 -19.1758 -17.2899 -13.8678  -5.1601  -2.1185  -0.6924   0.0501

          k = 0.2632-0.2680 0.0000 (  2441 PWs)   bands (ev):

   -27.1355 -18.2107 -15.7282 -14.9693  -3.6744  -3.4151  -2.0588  -1.2022

          k = 0.2662-0.1639 0.0000 (  2430 PWs)   bands (ev):

   -27.7834 -17.1332 -15.7276 -14.8251  -4.3608  -2.9713  -2.3845  -1.9950

          k = 0.2691-0.0597 0.0000 (  2443 PWs)   bands (ev):

   -28.1098 -16.1347 -16.1101 -14.8273  -4.8081  -3.4236  -2.5430  -1.4210

          k = 0.2721 0.0445 0.0000 (  2453 PWs)   bands (ev):

   -28.1097 -16.1347 -16.1098 -14.8275  -4.8079  -3.4234  -2.5426  -1.4206

          k = 0.3667 0.1982 0.0000 (  2470 PWs)   bands (ev):

   -26.6523 -19.3457 -15.5758 -14.4258  -4.6938  -2.7759  -1.7466  -1.3242

          k = 0.3696 0.3023 0.0000 (  2464 PWs)   bands (ev):

   -25.8588 -20.3502 -16.3724 -13.5507  -5.9071  -1.6732  -1.1269  -0.2116

          k = 0.3726 0.4065 0.0000 (  2469 PWs)   bands (ev):

   -24.7780 -21.1200 -17.8602 -12.3979  -7.1260  -0.1530   0.5812   1.3354

          k = 0.3756 0.5106 0.0000 (  2467 PWs)   bands (ev):

   -23.4711 -21.6402 -19.5295 -11.0611  -8.3602   1.0618   2.0197   2.7778

          k = 0.3785 0.6148 0.0000 (  2475 PWs)   bands (ev):

   -22.2184 -22.2140 -20.5289  -9.6777  -9.6741   0.7893   3.4380   3.4449

          k = 0.3815 0.7190 0.0000 (  2462 PWs)   bands (ev):

   -23.4732 -21.6371 -19.5305 -11.0644  -8.3569   1.0611   2.0172   2.7821

          k = 0.3490-0.4268 0.0000 (  2464 PWs)   bands (ev):

   -24.7793 -21.1186 -17.8605 -12.4009  -7.1239  -0.1552   0.5868   1.3345

          k = 0.3519-0.3226 0.0000 (  2462 PWs)   bands (ev):

   -25.8597 -20.3497 -16.3724 -13.5531  -5.9063  -1.6746  -1.1210  -0.2119

          k = 0.3549-0.2185 0.0000 (  2460 PWs)   bands (ev):

   -26.6529 -19.3457 -15.5751 -14.4273  -4.6940  -2.7767  -1.7413  -1.3241

          k = 0.3578-0.1143 0.0000 (  2441 PWs)   bands (ev):

   -27.1356 -18.2112 -15.7276 -14.9691  -3.6750  -3.4152  -2.0586  -1.2021

          k = 0.3608-0.0102 0.0000 (  2460 PWs)   bands (ev):

   -27.2974 -17.4398 -16.2249 -15.1523  -3.6818  -3.1701  -2.2811  -1.4368

          k = 0.3637 0.0940 0.0000 (  2463 PWs)   bands (ev):

   -27.1352 -18.2110 -15.7287 -14.9685  -3.6742  -3.4150  -2.0580  -1.2034

          k = 0.4584 0.2477 0.0000 (  2483 PWs)   bands (ev):

   -25.2339 -21.4677 -16.0593 -12.9602  -6.8912  -1.9445  -0.7520   0.6898

          k = 0.4613 0.3519 0.0000 (  2483 PWs)   bands (ev):

   -24.3376 -22.3339 -16.7065 -12.1972  -7.7336  -1.2848   0.5462   2.0201

          k = 0.4643 0.4560 0.0000 (  2481 PWs)   bands (ev):

   -23.4574 -22.6441 -18.0443 -11.4729  -8.2311   0.5110   1.7816   2.2027

          k = 0.4672 0.5602 0.0000 (  2476 PWs)   bands (ev):

   -23.4726 -21.6383 -19.5299 -11.0622  -8.3595   1.0612   2.0175   2.7770

          k = 0.4702 0.6643 0.0000 (  2462 PWs)   bands (ev):

   -23.4733 -21.6375 -19.5299 -11.0636  -8.3580   1.0615   2.0175   2.7820

          k = 0.4731 0.7685 0.0000 (  2459 PWs)   bands (ev):

   -23.4610 -22.6405 -18.0437 -11.4766  -8.2285   0.5175   1.7819   2.1986

          k = 0.4406-0.3773 0.0000 (  2448 PWs)   bands (ev):

   -24.3393 -22.3324 -16.7055 -12.2008  -7.7315  -1.2776   0.5439   2.0175

          k = 0.4436-0.2731 0.0000 (  2458 PWs)   bands (ev):

   -25.2349 -21.4674 -16.0581 -12.9630  -6.8906  -1.9373  -0.7537   0.6879

          k = 0.4466-0.1689 0.0000 (  2462 PWs)   bands (ev):

   -25.8598 -20.3498 -16.3722 -13.5529  -5.9069  -1.6746  -1.1204  -0.2122

          k = 0.4495-0.0648 0.0000 (  2449 PWs)   bands (ev):

   -26.1774 -19.1767 -17.2887 -13.8674  -5.1614  -2.1185  -0.6924   0.0503

          k = 0.4525 0.0394 0.0000 (  2472 PWs)   bands (ev):

   -26.1773 -19.1764 -17.2897 -13.8670  -5.1611  -2.1182  -0.6921   0.0505

          k = 0.4554 0.1435 0.0000 (  2475 PWs)   bands (ev):

   -25.8593 -20.3496 -16.3733 -13.5512  -5.9066  -1.6738  -1.1265  -0.2108

          k =-0.5500-0.2972 0.0000 (  2494 PWs)   bands (ev):

   -23.8736 -23.0707 -16.2252 -12.0823  -8.0298  -2.0139   1.6303   1.6520

          k =-0.5471-0.1931 0.0000 (  2495 PWs)   bands (ev):

   -24.3382 -22.3334 -16.7067 -12.1976  -7.7334  -1.2847   0.5454   2.0192

          k =-0.5441-0.0889 0.0000 (  2481 PWs)   bands (ev):

   -24.7791 -21.1186 -17.8610 -12.3988  -7.1253  -0.1546   0.5815   1.3345

          k =-0.5412 0.0152 0.0000 (  2474 PWs)   bands (ev):

   -24.9325 -20.1745 -18.8267 -12.4888  -6.8033  -0.3936   1.0413   1.3870

          k =-0.5382 0.1194 0.0000 (  2464 PWs)   bands (ev):

   -24.7795 -21.1188 -17.8602 -12.4005  -7.1248  -0.1551   0.5877   1.3333

          k =-0.5353 0.2236 0.0000 (  2448 PWs)   bands (ev):

   -24.3394 -22.3324 -16.7055 -12.2007  -7.7317  -1.2774   0.5441   2.0180

          k =-0.5678-0.9222 0.0000 (  2430 PWs)   bands (ev):

   -23.8770 -23.0672 -16.2234 -12.0864  -8.0277  -2.0061   1.6261   1.6521

     the Fermi energy is    -9.8729 ev

!    total energy              =     -22.84265858 Ry
     Harris-Foulkes estimate   =     -22.84265858 Ry
     estimated scf accuracy    <          2.8E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -1266.96157694 Ry
     hartree contribution      =     632.47740930 Ry
     xc contribution           =      -6.94985072 Ry
     ewald contribution        =     618.59145689 Ry
     smearing contrib. (-TS)   =      -0.00009712 Ry

     convergence has been achieved in   6 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00009027    0.00049831    0.00000000
     atom    2 type  1   force =     0.00009027   -0.00049831    0.00000000

     Total force =     0.000716     Total SCF correction =     0.000001


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.02
  -0.00000023   0.00000060   0.00000000         -0.03      0.09      0.00
   0.00000060  -0.00000009   0.00000000          0.09     -0.01      0.00
   0.00000000   0.00000000   0.00000000          0.00      0.00      0.00


     bfgs converged in   9 scf cycles and   8 bfgs steps
     (criteria: energy <  1.0E-04 Ry, force <  1.0E-03Ry/Bohr, cell <  5.0E-01kbar)

     End of BFGS Geometry Optimization

     Final enthalpy =     -22.8426585847 Ry
Begin final coordinates
     new unit-cell volume =    558.28428 a.u.^3 (    82.72919 Ang^3 )
     density =      0.48216 g/cm^3

CELL_PARAMETERS (angstrom)
   2.442616005  -0.069259057   0.000000000
  -1.161723477   2.149758504   0.000000000
   0.000000000   0.000000000  16.000000000

ATOMIC_POSITIONS (angstrom)
C       -0.040122633  -0.020277962   0.000000000
C       -0.000314027   1.389964372   0.000000000
End final coordinates



     A final scf calculation at the relaxed structure.
     The G-vectors are recalculated for the final unit cell
     Results may differ from those at the preceding step.

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          52      52     21                 4076     4076     951
     Max          54      54     22                 4092     4092     964
     Sum         211     211     85                16333    16333    3827



     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.0000  a.u.
     unit-cell volume          =     558.2843 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         7.98
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      36.0000  Ry
     charge density cutoff     =     144.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     Effective Screening Medium Method
     =================================
     Boundary Conditions: Vacuum-Slab-Metal
     grid points for fit at edges     =        4 


     celldm(1)=   4.999998  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) = (   0.923175  -0.026176   0.000000 )  
               a(2) = (  -0.439068   0.812491   0.000000 )  
               a(3) = (   0.000000   0.000000   6.047126 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.100074  0.594477 -0.000000 )  
               b(2) = (  0.035441  1.249935 -0.000000 )  
               b(3) = ( -0.000000 -0.000000  0.165368 )  


     PseudoPot. # 1 for C  read from file:
     /Users/otani/ESPRESSO/qe-6.1_stress/pseudo/C.pz-van_ak.UPF
     MD5 check sum: d40b4001ce20bbb1180eafeb54b8064c
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  721 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
        C              4.00    12.01070     C ( 1.00)

      2 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (  -0.0151642  -0.0076640   0.0000000  )
         2           C   tau(   2) = (  -0.0001187   0.5253306   0.0000000  )

     number of k points=    74  Methfessel-Paxton smearing, width (Ry)=  0.0300
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0138889
        k(    2) = (   0.0029534   0.1041612   0.0000000), wk =   0.0277778
        k(    3) = (   0.0059069   0.2083225   0.0000000), wk =   0.0277778
        k(    4) = (   0.0088603   0.3124837   0.0000000), wk =   0.0277778
        k(    5) = (   0.0118137   0.4166449   0.0000000), wk =   0.0277778
        k(    6) = (   0.0147672   0.5208062   0.0000000), wk =   0.0277778
        k(    7) = (  -0.0177206  -0.6249674   0.0000000), wk =   0.0138889
        k(    8) = (   0.0916728   0.0495397   0.0000000), wk =   0.0277778
        k(    9) = (   0.0946263   0.1537010   0.0000000), wk =   0.0277778
        k(   10) = (   0.0975797   0.2578622   0.0000000), wk =   0.0277778
        k(   11) = (   0.1005331   0.3620234   0.0000000), wk =   0.0277778
        k(   12) = (   0.1034866   0.4661847   0.0000000), wk =   0.0277778
        k(   13) = (   0.1064400   0.5703459   0.0000000), wk =   0.0277778
        k(   14) = (   0.0739522  -0.5754277   0.0000000), wk =   0.0277778
        k(   15) = (   0.0769056  -0.4712664   0.0000000), wk =   0.0277778
        k(   16) = (   0.0798591  -0.3671052   0.0000000), wk =   0.0277778
        k(   17) = (   0.0828125  -0.2629440   0.0000000), wk =   0.0277778
        k(   18) = (   0.0857659  -0.1587827   0.0000000), wk =   0.0277778
        k(   19) = (   0.0887194  -0.0546215   0.0000000), wk =   0.0277778
        k(   20) = (   0.1833456   0.0990795   0.0000000), wk =   0.0277778
        k(   21) = (   0.1862991   0.2032407   0.0000000), wk =   0.0277778
        k(   22) = (   0.1892525   0.3074019   0.0000000), wk =   0.0277778
        k(   23) = (   0.1922059   0.4115632   0.0000000), wk =   0.0277778
        k(   24) = (   0.1951594   0.5157244   0.0000000), wk =   0.0277778
        k(   25) = (   0.1981128   0.6198856   0.0000000), wk =   0.0277778
        k(   26) = (   0.1656250  -0.5258879   0.0000000), wk =   0.0277778
        k(   27) = (   0.1685785  -0.4217267   0.0000000), wk =   0.0277778
        k(   28) = (   0.1715319  -0.3175655   0.0000000), wk =   0.0277778
        k(   29) = (   0.1744853  -0.2134042   0.0000000), wk =   0.0277778
        k(   30) = (   0.1774388  -0.1092430   0.0000000), wk =   0.0277778
        k(   31) = (   0.1803922  -0.0050818   0.0000000), wk =   0.0277778
        k(   32) = (   0.2750185   0.1486192   0.0000000), wk =   0.0277778
        k(   33) = (   0.2779719   0.2527804   0.0000000), wk =   0.0277778
        k(   34) = (   0.2809253   0.3569417   0.0000000), wk =   0.0277778
        k(   35) = (   0.2838788   0.4611029   0.0000000), wk =   0.0277778
        k(   36) = (   0.2868322   0.5652641   0.0000000), wk =   0.0277778
        k(   37) = (   0.2897856   0.6694254   0.0000000), wk =   0.0277778
        k(   38) = (   0.2572978  -0.4763482   0.0000000), wk =   0.0277778
        k(   39) = (   0.2602513  -0.3721870   0.0000000), wk =   0.0277778
        k(   40) = (   0.2632047  -0.2680257   0.0000000), wk =   0.0277778
        k(   41) = (   0.2661581  -0.1638645   0.0000000), wk =   0.0277778
        k(   42) = (   0.2691116  -0.0597033   0.0000000), wk =   0.0277778
        k(   43) = (   0.2720650   0.0444580   0.0000000), wk =   0.0277778
        k(   44) = (   0.3666913   0.1981589   0.0000000), wk =   0.0277778
        k(   45) = (   0.3696447   0.3023202   0.0000000), wk =   0.0277778
        k(   46) = (   0.3725981   0.4064814   0.0000000), wk =   0.0277778
        k(   47) = (   0.3755516   0.5106426   0.0000000), wk =   0.0277778
        k(   48) = (   0.3785050   0.6148039   0.0000000), wk =   0.0277778
        k(   49) = (   0.3814584   0.7189651   0.0000000), wk =   0.0277778
        k(   50) = (   0.3489707  -0.4268084   0.0000000), wk =   0.0277778
        k(   51) = (   0.3519241  -0.3226472   0.0000000), wk =   0.0277778
        k(   52) = (   0.3548775  -0.2184860   0.0000000), wk =   0.0277778
        k(   53) = (   0.3578310  -0.1143248   0.0000000), wk =   0.0277778
        k(   54) = (   0.3607844  -0.0101635   0.0000000), wk =   0.0277778
        k(   55) = (   0.3637378   0.0939977   0.0000000), wk =   0.0277778
        k(   56) = (   0.4583641   0.2476987   0.0000000), wk =   0.0277778
        k(   57) = (   0.4613175   0.3518599   0.0000000), wk =   0.0277778
        k(   58) = (   0.4642710   0.4560211   0.0000000), wk =   0.0277778
        k(   59) = (   0.4672244   0.5601824   0.0000000), wk =   0.0277778
        k(   60) = (   0.4701778   0.6643436   0.0000000), wk =   0.0277778
        k(   61) = (   0.4731313   0.7685048   0.0000000), wk =   0.0277778
        k(   62) = (   0.4406435  -0.3772687   0.0000000), wk =   0.0277778
        k(   63) = (   0.4435969  -0.2731075   0.0000000), wk =   0.0277778
        k(   64) = (   0.4465503  -0.1689463   0.0000000), wk =   0.0277778
        k(   65) = (   0.4495038  -0.0647850   0.0000000), wk =   0.0277778
        k(   66) = (   0.4524572   0.0393762   0.0000000), wk =   0.0277778
        k(   67) = (   0.4554107   0.1435374   0.0000000), wk =   0.0277778
        k(   68) = (  -0.5500369  -0.2972384   0.0000000), wk =   0.0138889
        k(   69) = (  -0.5470835  -0.1930772   0.0000000), wk =   0.0277778
        k(   70) = (  -0.5441300  -0.0889159   0.0000000), wk =   0.0277778
        k(   71) = (  -0.5411766   0.0152453   0.0000000), wk =   0.0277778
        k(   72) = (  -0.5382232   0.1194065   0.0000000), wk =   0.0277778
        k(   73) = (  -0.5352697   0.2235677   0.0000000), wk =   0.0277778
        k(   74) = (  -0.5677575  -0.9222058   0.0000000), wk =   0.0138889

     Dense  grid:    16333 G-vectors     FFT dimensions: (  18,  18, 120)

     Estimated max dynamical RAM per process >       7.61MB

     Estimated total allocated dynamical RAM >      30.46MB

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.000136

     starting charge    7.99993, renormalised to    7.98000

     negative rho (up, down):  1.356E-04 0.000E+00
     Starting wfc are    8 randomized atomic wfcs

     Writing output data file graphene_bc3_vc-relax_p002.save

     total cpu time spent up to now is      449.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     ethr =  1.00E-06,  avg # of iterations = 20.0

     negative rho (up, down):  5.334E-04 0.000E+00

     total cpu time spent up to now is      462.6 secs

     total energy              =     -22.80032233 Ry
     Harris-Foulkes estimate   =     -22.95416430 Ry
     estimated scf accuracy    <       0.23719968 Ry

     iteration #  2     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.97E-03,  avg # of iterations =  2.9

     negative rho (up, down):  6.376E-04 0.000E+00

     total cpu time spent up to now is      464.4 secs

     total energy              =     -22.81920330 Ry
     Harris-Foulkes estimate   =     -22.82159290 Ry
     estimated scf accuracy    <       0.00466680 Ry

     iteration #  3     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  5.85E-05,  avg # of iterations = 20.0

     negative rho (up, down):  6.146E-04 0.000E+00

     total cpu time spent up to now is      472.2 secs

     total energy              =     -22.84164646 Ry
     Harris-Foulkes estimate   =     -22.84519923 Ry
     estimated scf accuracy    <       0.00934239 Ry

     iteration #  4     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  5.85E-05,  avg # of iterations = 17.3

     negative rho (up, down):  6.799E-04 0.000E+00

     total cpu time spent up to now is      476.7 secs

     total energy              =     -22.83959304 Ry
     Harris-Foulkes estimate   =     -22.84189605 Ry
     estimated scf accuracy    <       0.00334871 Ry

     iteration #  5     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  4.20E-05,  avg # of iterations =  8.6

     negative rho (up, down):  6.674E-04 0.000E+00

     total cpu time spent up to now is      479.9 secs

     total energy              =     -22.84064511 Ry
     Harris-Foulkes estimate   =     -22.84108698 Ry
     estimated scf accuracy    <       0.00074551 Ry

     iteration #  6     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  9.34E-06,  avg # of iterations = 13.9

     negative rho (up, down):  6.575E-04 0.000E+00

     total cpu time spent up to now is      483.5 secs

     total energy              =     -22.84072876 Ry
     Harris-Foulkes estimate   =     -22.84076872 Ry
     estimated scf accuracy    <       0.00006020 Ry

     iteration #  7     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  7.54E-07,  avg # of iterations = 15.0

     negative rho (up, down):  6.515E-04 0.000E+00

     total cpu time spent up to now is      488.1 secs

     total energy              =     -22.84077989 Ry
     Harris-Foulkes estimate   =     -22.84077883 Ry
     estimated scf accuracy    <       0.00000112 Ry

     iteration #  8     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.41E-08,  avg # of iterations =  9.5

     negative rho (up, down):  6.542E-04 0.000E+00

     total cpu time spent up to now is      491.7 secs

     total energy              =     -22.84077977 Ry
     Harris-Foulkes estimate   =     -22.84078363 Ry
     estimated scf accuracy    <       0.00000656 Ry

     iteration #  9     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.41E-08,  avg # of iterations =  6.8

     negative rho (up, down):  6.536E-04 0.000E+00

     total cpu time spent up to now is      494.4 secs

     total energy              =     -22.84078090 Ry
     Harris-Foulkes estimate   =     -22.84078091 Ry
     estimated scf accuracy    <          9.2E-09 Ry

     iteration # 10     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-10,  avg # of iterations =  8.8

     negative rho (up, down):  6.531E-04 0.000E+00

     total cpu time spent up to now is      498.2 secs

     total energy              =     -22.84078139 Ry
     Harris-Foulkes estimate   =     -22.84078096 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 11     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-10,  avg # of iterations =  1.0

     negative rho (up, down):  6.530E-04 0.000E+00

     total cpu time spent up to now is      499.8 secs

     total energy              =     -22.84078139 Ry
     Harris-Foulkes estimate   =     -22.84078140 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 12     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-10,  avg # of iterations =  1.0

     negative rho (up, down):  6.528E-04 0.000E+00

     total cpu time spent up to now is      501.5 secs

     total energy              =     -22.84078095 Ry
     Harris-Foulkes estimate   =     -22.84078139 Ry
     estimated scf accuracy    <          4.8E-09 Ry

     iteration # 13     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.99E-11,  avg # of iterations =  3.0

     negative rho (up, down):  6.528E-04 0.000E+00

     total cpu time spent up to now is      503.4 secs

     total energy              =     -22.84078095 Ry
     Harris-Foulkes estimate   =     -22.84078095 Ry
     estimated scf accuracy    <          6.9E-10 Ry

     iteration # 14     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.68E-12,  avg # of iterations =  3.6

     negative rho (up, down):  6.528E-04 0.000E+00

     total cpu time spent up to now is      505.6 secs

     total energy              =     -22.84078095 Ry
     Harris-Foulkes estimate   =     -22.84078095 Ry
     estimated scf accuracy    <          7.6E-10 Ry

     iteration # 15     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.68E-12,  avg # of iterations =  1.0

     negative rho (up, down):  6.528E-04 0.000E+00

     total cpu time spent up to now is      507.1 secs

     total energy              =     -22.84078095 Ry
     Harris-Foulkes estimate   =     -22.84078095 Ry
     estimated scf accuracy    <          7.4E-10 Ry

     iteration # 16     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.68E-12,  avg # of iterations =  1.0

     negative rho (up, down):  6.529E-04 0.000E+00

     total cpu time spent up to now is      508.8 secs

     total energy              =     -22.84078095 Ry
     Harris-Foulkes estimate   =     -22.84078095 Ry
     estimated scf accuracy    <          7.9E-10 Ry

     iteration # 17     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.68E-12,  avg # of iterations =  1.0

     negative rho (up, down):  6.529E-04 0.000E+00

     total cpu time spent up to now is      510.3 secs

     total energy              =     -22.84078095 Ry
     Harris-Foulkes estimate   =     -22.84078095 Ry
     estimated scf accuracy    <          6.2E-10 Ry

     iteration # 18     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.72E-12,  avg # of iterations =  1.0

     negative rho (up, down):  6.529E-04 0.000E+00

     total cpu time spent up to now is      512.0 secs

     total energy              =     -22.84078139 Ry
     Harris-Foulkes estimate   =     -22.84078095 Ry
     estimated scf accuracy    <          5.3E-10 Ry

     iteration # 19     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.62E-12,  avg # of iterations =  1.0

     negative rho (up, down):  6.529E-04 0.000E+00

     total cpu time spent up to now is      513.7 secs

     total energy              =     -22.84078139 Ry
     Harris-Foulkes estimate   =     -22.84078139 Ry
     estimated scf accuracy    <          1.2E-10 Ry

     iteration # 20     ecut=    36.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-12,  avg # of iterations =  2.2

     negative rho (up, down):  6.529E-04 0.000E+00

     total cpu time spent up to now is      515.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2067 PWs)   bands (ev):

   -29.2637 -17.4986 -12.7652 -12.7595  -6.4166  -5.0846  -4.1423  -2.2373

          k = 0.0030 0.1042 0.0000 (  2077 PWs)   bands (ev):

   -29.0982 -17.2980 -13.4028 -13.1127  -6.1899  -4.8563  -3.9166  -2.0117

          k = 0.0059 0.2083 0.0000 (  2069 PWs)   bands (ev):

   -28.6036 -16.7013 -15.0305 -13.9254  -5.5104  -4.1712  -3.2430  -1.3628

          k = 0.0089 0.3125 0.0000 (  2048 PWs)   bands (ev):

   -27.7852 -17.1286 -15.7273 -14.8255  -4.3833  -3.0321  -2.3905  -2.0189

          k = 0.0118 0.4166 0.0000 (  2028 PWs)   bands (ev):

   -26.6541 -19.3422 -15.5747 -14.4264  -4.6916  -2.7968  -1.7536  -1.3810

          k = 0.0148 0.5208 0.0000 (  2020 PWs)   bands (ev):

   -25.2352 -21.4654 -16.0578 -12.9615  -6.8883  -1.9443  -0.7711   0.6270

          k =-0.0177-0.6250 0.0000 (  2024 PWs)   bands (ev):

   -23.8760 -23.0677 -16.2237 -12.0845  -8.0261  -2.0138   1.6151   1.6378

          k = 0.0917 0.0495 0.0000 (  2077 PWs)   bands (ev):

   -29.0983 -17.2980 -13.4071 -13.1083  -6.1899  -4.8563  -3.9167  -2.0121

          k = 0.0946 0.1537 0.0000 (  2067 PWs)   bands (ev):

   -28.7681 -16.8991 -14.4264 -13.8057  -5.7365  -4.3991  -3.4664  -1.5629

          k = 0.0976 0.2579 0.0000 (  2051 PWs)   bands (ev):

   -28.1116 -16.1310 -16.1094 -14.8259  -4.8313  -3.4848  -2.5740  -1.4187

          k = 0.1005 0.3620 0.0000 (  2036 PWs)   bands (ev):

   -27.1369 -18.2078 -15.7269 -14.9685  -3.6764  -3.4328  -2.1193  -1.2301

          k = 0.1035 0.4662 0.0000 (  2018 PWs)   bands (ev):

   -25.8603 -20.3475 -16.3714 -13.5515  -5.9049  -1.6917  -1.1292  -0.2723

          k = 0.1064 0.5703 0.0000 (  2016 PWs)   bands (ev):

   -24.3389 -22.3319 -16.7050 -12.1990  -7.7303  -1.2844   0.5304   1.9654

          k = 0.0740-0.5754 0.0000 (  2016 PWs)   bands (ev):

   -24.3395 -22.3312 -16.7052 -12.1994  -7.7298  -1.2843   0.5296   1.9640

          k = 0.0769-0.4713 0.0000 (  2020 PWs)   bands (ev):

   -25.8608 -20.3465 -16.3722 -13.5521  -5.9041  -1.6925  -1.1290  -0.2724

          k = 0.0799-0.3671 0.0000 (  2038 PWs)   bands (ev):

   -27.1372 -18.2064 -15.7283 -14.9691  -3.6757  -3.4332  -2.1199  -1.2316

          k = 0.0828-0.2629 0.0000 (  2051 PWs)   bands (ev):

   -28.1119 -16.1295 -16.1095 -14.8279  -4.8317  -3.4851  -2.5751  -1.4185

          k = 0.0858-0.1588 0.0000 (  2067 PWs)   bands (ev):

   -28.7683 -16.8993 -14.4246 -13.8078  -5.7368  -4.3993  -3.4664  -1.5626

          k = 0.0887-0.0546 0.0000 (  2079 PWs)   bands (ev):

   -29.0983 -17.2981 -13.4063 -13.1092  -6.1900  -4.8564  -3.9167  -2.0116

          k = 0.1833 0.0991 0.0000 (  2069 PWs)   bands (ev):

   -28.6036 -16.7013 -15.0337 -13.9218  -5.5104  -4.1712  -3.2426  -1.3609

          k = 0.1863 0.2032 0.0000 (  2051 PWs)   bands (ev):

   -28.1116 -16.1326 -16.1096 -14.8237  -4.8314  -3.4850  -2.5746  -1.4197

          k = 0.1893 0.3074 0.0000 (  2055 PWs)   bands (ev):

   -27.2989 -17.4378 -16.2216 -15.1519  -3.7033  -3.1690  -2.3417  -1.4677

          k = 0.1922 0.4116 0.0000 (  2040 PWs)   bands (ev):

   -26.1782 -19.1750 -17.2873 -13.8665  -5.1602  -2.1373  -0.7511   0.0218

          k = 0.1952 0.5157 0.0000 (  2018 PWs)   bands (ev):

   -24.7793 -21.1180 -17.8595 -12.3989  -7.1238  -0.1693   0.5810   1.2905

          k = 0.1981 0.6199 0.0000 (  2012 PWs)   bands (ev):

   -23.4598 -22.6408 -18.0436 -11.4749  -8.2276   0.5119   1.7756   2.1910

          k = 0.1656-0.5259 0.0000 (  2018 PWs)   bands (ev):

   -24.7804 -21.1161 -17.8605 -12.4002  -7.1223  -0.1710   0.5810   1.2854

          k = 0.1686-0.4217 0.0000 (  2040 PWs)   bands (ev):

   -26.1790 -19.1724 -17.2895 -13.8677  -5.1587  -2.1386  -0.7524   0.0203

          k = 0.1715-0.3176 0.0000 (  2056 PWs)   bands (ev):

   -27.2995 -17.4353 -16.2240 -15.1529  -3.7042  -3.1681  -2.3429  -1.4676

          k = 0.1745-0.2134 0.0000 (  2051 PWs)   bands (ev):

   -28.1120 -16.1320 -16.1101 -14.8246  -4.8318  -3.4855  -2.5751  -1.4189

          k = 0.1774-0.1092 0.0000 (  2067 PWs)   bands (ev):

   -28.6038 -16.7016 -15.0340 -13.9215  -5.5107  -4.1715  -3.2431  -1.3600

          k = 0.1804-0.0051 0.0000 (  2067 PWs)   bands (ev):

   -28.7683 -16.8993 -14.4285 -13.8036  -5.7368  -4.3994  -3.4666  -1.5623

          k = 0.2750 0.1486 0.0000 (  2048 PWs)   bands (ev):

   -27.7853 -17.1310 -15.7271 -14.8225  -4.3833  -3.0318  -2.3906  -2.0201

          k = 0.2780 0.2528 0.0000 (  2036 PWs)   bands (ev):

   -27.1370 -18.2096 -15.7245 -14.9683  -3.6770  -3.4332  -2.1193  -1.2302

          k = 0.2809 0.3569 0.0000 (  2040 PWs)   bands (ev):

   -26.1783 -19.1763 -17.2858 -13.8663  -5.1609  -2.1374  -0.7511   0.0213

          k = 0.2839 0.4611 0.0000 (  2034 PWs)   bands (ev):

   -24.9326 -20.1753 -18.8243 -12.4876  -6.8032  -0.4081   1.0089   1.3436

          k = 0.2868 0.5653 0.0000 (  2026 PWs)   bands (ev):

   -23.4722 -21.6386 -19.5292 -11.0622  -8.3585   1.0589   2.0118   2.7781

          k = 0.2898 0.6694 0.0000 (  2024 PWs)   bands (ev):

   -23.4740 -21.6360 -19.5300 -11.0639  -8.3568   1.0580   2.0090   2.7774

          k = 0.2573-0.4763 0.0000 (  2034 PWs)   bands (ev):

   -24.9340 -20.1722 -18.8262 -12.4897  -6.8012  -0.4103   1.0059   1.3412

          k = 0.2603-0.3722 0.0000 (  2040 PWs)   bands (ev):

   -26.1793 -19.1752 -17.2861 -13.8681  -5.1596  -2.1389  -0.7527   0.0197

          k = 0.2632-0.2680 0.0000 (  2036 PWs)   bands (ev):

   -27.1377 -18.2098 -15.7238 -14.9696  -3.6774  -3.4338  -2.1204  -1.2296

          k = 0.2662-0.1639 0.0000 (  2044 PWs)   bands (ev):

   -27.7857 -17.1319 -15.7279 -14.8212  -4.3840  -3.0327  -2.3924  -2.0194

          k = 0.2691-0.0597 0.0000 (  2051 PWs)   bands (ev):

   -28.1121 -16.1333 -16.1102 -14.8229  -4.8320  -3.4854  -2.5746  -1.4185

          k = 0.2721 0.0445 0.0000 (  2051 PWs)   bands (ev):

   -28.1120 -16.1324 -16.1099 -14.8241  -4.8318  -3.4850  -2.5747  -1.4201

          k = 0.3667 0.1982 0.0000 (  2028 PWs)   bands (ev):

   -26.6542 -19.3439 -15.5721 -14.4259  -4.6934  -2.7968  -1.7521  -1.3803

          k = 0.3696 0.3023 0.0000 (  2018 PWs)   bands (ev):

   -25.8605 -20.3491 -16.3691 -13.5509  -5.9067  -1.6918  -1.1279  -0.2727

          k = 0.3726 0.4065 0.0000 (  2018 PWs)   bands (ev):

   -24.7794 -21.1194 -17.8577 -12.3981  -7.1255  -0.1695   0.5823   1.2853

          k = 0.3756 0.5106 0.0000 (  2026 PWs)   bands (ev):

   -23.4720 -21.6401 -19.5278 -11.0612  -8.3600   1.0596   2.0123   2.7803

          k = 0.3785 0.6148 0.0000 (  2028 PWs)   bands (ev):

   -22.2191 -22.2150 -20.5265  -9.6777  -9.6741   0.7895   3.4384   3.4432

          k = 0.3815 0.7190 0.0000 (  2026 PWs)   bands (ev):

   -23.4747 -21.6378 -19.5274 -11.0646  -8.3570   1.0583   2.0089   2.7869

          k = 0.3490-0.4268 0.0000 (  2020 PWs)   bands (ev):

   -24.7812 -21.1188 -17.8565 -12.4010  -7.1236  -0.1718   0.5896   1.2892

          k = 0.3519-0.3226 0.0000 (  2020 PWs)   bands (ev):

   -25.8617 -20.3495 -16.3675 -13.5531  -5.9060  -1.6934  -1.1212  -0.2741

          k = 0.3549-0.2185 0.0000 (  2028 PWs)   bands (ev):

   -26.6551 -19.3450 -15.5701 -14.4274  -4.6937  -2.7979  -1.7469  -1.3801

          k = 0.3578-0.1143 0.0000 (  2036 PWs)   bands (ev):

   -27.1378 -18.2102 -15.7233 -14.9694  -3.6780  -3.4339  -2.1204  -1.2292

          k = 0.3608-0.0102 0.0000 (  2056 PWs)   bands (ev):

   -27.2996 -17.4381 -16.2209 -15.1527  -3.7042  -3.1695  -2.3427  -1.4682

          k = 0.3637 0.0940 0.0000 (  2038 PWs)   bands (ev):

   -27.1374 -18.2087 -15.7253 -14.9687  -3.6770  -3.4337  -2.1199  -1.2346

          k = 0.4584 0.2477 0.0000 (  2020 PWs)   bands (ev):

   -25.2354 -21.4669 -16.0554 -12.9604  -6.8909  -1.9429  -0.7709   0.6275

          k = 0.4613 0.3519 0.0000 (  2016 PWs)   bands (ev):

   -24.3388 -22.3335 -16.7028 -12.1974  -7.7333  -1.2831   0.5298   1.9651

          k = 0.4643 0.4560 0.0000 (  2012 PWs)   bands (ev):

   -23.4588 -22.6434 -18.0417 -11.4729  -8.2309   0.5135   1.7756   2.1916

          k = 0.4672 0.5602 0.0000 (  2024 PWs)   bands (ev):

   -23.4739 -21.6380 -19.5280 -11.0622  -8.3594   1.0590   2.0090   2.7789

          k = 0.4702 0.6643 0.0000 (  2026 PWs)   bands (ev):

   -23.4748 -21.6382 -19.5268 -11.0639  -8.3581   1.0597   2.0094   2.7867

          k = 0.4731 0.7685 0.0000 (  2012 PWs)   bands (ev):

   -23.4626 -22.6413 -18.0398 -11.4765  -8.2284   0.5214   1.7754   2.1883

          k = 0.4406-0.3773 0.0000 (  2016 PWs)   bands (ev):

   -24.3412 -22.3332 -16.7006 -12.2009  -7.7315  -1.2756   0.5277   1.9667

          k = 0.4436-0.2731 0.0000 (  2020 PWs)   bands (ev):

   -25.2368 -21.4676 -16.0530 -12.9630  -6.8902  -1.9359  -0.7729   0.6249

          k = 0.4466-0.1689 0.0000 (  2020 PWs)   bands (ev):

   -25.8618 -20.3495 -16.3673 -13.5529  -5.9065  -1.6933  -1.1207  -0.2743

          k = 0.4495-0.0648 0.0000 (  2040 PWs)   bands (ev):

   -26.1795 -19.1761 -17.2849 -13.8677  -5.1609  -2.1389  -0.7527   0.0197

          k = 0.4525 0.0394 0.0000 (  2040 PWs)   bands (ev):

   -26.1792 -19.1747 -17.2866 -13.8672  -5.1606  -2.1386  -0.7524   0.0199

          k = 0.4554 0.1435 0.0000 (  2020 PWs)   bands (ev):

   -25.8610 -20.3482 -16.3698 -13.5513  -5.9064  -1.6925  -1.1271  -0.2734

          k =-0.5500-0.2972 0.0000 (  2024 PWs)   bands (ev):

   -23.8750 -23.0701 -16.2214 -12.0824  -8.0296  -2.0125   1.6156   1.6384

          k =-0.5471-0.1931 0.0000 (  2016 PWs)   bands (ev):

   -24.3394 -22.3328 -16.7030 -12.1977  -7.7330  -1.2828   0.5290   1.9641

          k =-0.5441-0.0889 0.0000 (  2018 PWs)   bands (ev):

   -24.7806 -21.1177 -17.8583 -12.3990  -7.1249  -0.1710   0.5833   1.2894

          k =-0.5412 0.0152 0.0000 (  2034 PWs)   bands (ev):

   -24.9342 -20.1741 -18.8238 -12.4890  -6.8030  -0.4104   1.0059   1.3417

          k =-0.5382 0.1194 0.0000 (  2020 PWs)   bands (ev):

   -24.7813 -21.1189 -17.8562 -12.4006  -7.1245  -0.1717   0.5904   1.2830

          k =-0.5353 0.2236 0.0000 (  2016 PWs)   bands (ev):

   -24.3412 -22.3331 -16.7005 -12.2008  -7.7317  -1.2754   0.5277   1.9620

          k =-0.5678-0.9222 0.0000 (  2024 PWs)   bands (ev):

   -23.8790 -23.0684 -16.2188 -12.0863  -8.0277  -2.0051   1.6123   1.6386

     the Fermi energy is    -9.8729 ev

!    total energy              =     -22.84078139 Ry
     Harris-Foulkes estimate   =     -22.84078139 Ry
     estimated scf accuracy    <          6.0E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -1266.95840385 Ry
     hartree contribution      =     632.47560182 Ry
     xc contribution           =      -6.94933913 Ry
     ewald contribution        =     618.59145689 Ry
     smearing contrib. (-TS)   =      -0.00009712 Ry

     convergence has been achieved in  20 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00026325    0.00027781    0.00000000
     atom    2 type  1   force =    -0.00026325   -0.00027781    0.00000000

     Total force =     0.000541     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    1.63
   0.00001613   0.00000135   0.00000000          2.37      0.20      0.00
   0.00000135   0.00001703   0.00000000          0.20      2.51      0.00
   0.00000000   0.00000000   0.00000000          0.00      0.00      0.00


     Writing output data file graphene_bc3_vc-relax_p002.save

     init_run     :      1.39s CPU      1.62s WALL (       2 calls)
     electrons    :    425.18s CPU    503.51s WALL (      10 calls)
     update_pot   :      1.42s CPU      1.51s WALL (       8 calls)
     forces       :      1.49s CPU      2.29s WALL (      10 calls)
     stress       :      3.87s CPU      6.42s WALL (      10 calls)

     Called by init_run:
     wfcinit      :      1.10s CPU      1.32s WALL (       2 calls)
     potinit      :      0.09s CPU      0.09s WALL (       2 calls)

     Called by electrons:
     c_bands      :    384.03s CPU    452.04s WALL (     158 calls)
     sum_band     :     39.41s CPU     49.26s WALL (     158 calls)
     v_of_rho     :      0.52s CPU      0.82s WALL (     165 calls)
     newd         :      0.88s CPU      1.01s WALL (     165 calls)
     mix_rho      :      0.26s CPU      0.28s WALL (     158 calls)

     Called by c_bands:
     init_us_2    :      3.66s CPU      6.68s WALL (   25012 calls)
     cegterg      :    378.02s CPU    444.11s WALL (   11808 calls)

     Called by sum_band:
     sum_band:bec :      0.14s CPU      0.52s WALL (   11692 calls)
     addusdens    :      0.98s CPU      1.14s WALL (     158 calls)

     Called by *egterg:
     h_psi        :    309.03s CPU    379.27s WALL (   91762 calls)
     s_psi        :      6.94s CPU      5.27s WALL (   91762 calls)
     g_psi        :      1.33s CPU      1.55s WALL (   79806 calls)
     cdiaghg      :     15.59s CPU     16.27s WALL (   90684 calls)

     Called by h_psi:
     h_psi:pot    :    307.72s CPU    377.66s WALL (   91762 calls)
     h_psi:calbec :      8.86s CPU      9.20s WALL (   91762 calls)
     vloc_psi     :    291.16s CPU    360.99s WALL (   91762 calls)
     add_vuspsi   :      7.46s CPU      7.07s WALL (   91762 calls)

     General routines
     calbec       :     11.75s CPU     12.08s WALL (  107154 calls)
     fft          :      0.88s CPU      0.96s WALL (    1057 calls)
     fftw         :    305.76s CPU    370.49s WALL (  897360 calls)
     davcio       :      0.00s CPU      0.00s WALL (     148 calls)

     Parallel routines
     fft_scatter  :     87.35s CPU     91.21s WALL (  898417 calls)

     PWSCF        :  7m14.02s CPU     8m36.36s WALL


   This run was terminated on:  23:26: 9  21Aug2017            

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