
     Program PWSCF v.6.4.1 starts on 23Sep2019 at 12:39:26 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     4 processors

     MPI processes distributed on     1 nodes
     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

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= VDW-DF
                           (   1   4   4   0   1   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file C.pbe-rrkjus.UPF: wavefunction(s)  2S 2P renormalized

     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          65      46     15                 2392     1302     275
     Max          67      48     16                 2397     1304     278
     Sum         265     187     61                 9583     5211    1107
 


     bravais-lattice index     =            4
     lattice parameter (alat)  =       4.6412  a.u.
     unit-cell volume          =     236.0493 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            1
     number of electrons       =        16.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     180.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= VDW-DF
                           (   1   4   4   0   1   0   0)
     nstep                     =           50


     celldm(1)=   4.641170  celldm(2)=   0.000000  celldm(3)=   2.726400
     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) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   2.726400 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.577350  0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = (  0.000000  0.000000  0.366784 )  


     PseudoPot. # 1 for C  read from file:
     /benchmarks/pseudo/C.pbe-rrkjus.UPF
     MD5 check sum: c9ac5a99bc85b198593446162950cd17
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  627 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        C              4.00    12.00000     C ( 1.00)

     24 Sym. Ops., with inversion, found (12 have fractional translation)



   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  )
         3           C   tau(   3) = (   0.0000000   0.0000000   1.3632000  )
         4           C   tau(   4) = (   0.5000000   0.2886751   1.3632000  )

     number of k points=    12
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.1250000   0.2165064   0.0458480), wk =   0.1250000
        k(    2) = (   0.1250000   0.2165064   0.1375440), wk =   0.1250000
        k(    3) = (   0.1250000   0.5051815   0.0458480), wk =   0.2500000
        k(    4) = (   0.1250000   0.5051815   0.1375440), wk =   0.2500000
        k(    5) = (   0.1250000  -0.3608439   0.0458480), wk =   0.2500000
        k(    6) = (   0.1250000  -0.3608439   0.1375440), wk =   0.2500000
        k(    7) = (   0.1250000  -0.0721688   0.0458480), wk =   0.1250000
        k(    8) = (   0.1250000  -0.0721688   0.1375440), wk =   0.1250000
        k(    9) = (   0.3750000   0.6495191   0.0458480), wk =   0.1250000
        k(   10) = (   0.3750000   0.6495191   0.1375440), wk =   0.1250000
        k(   11) = (   0.3750000  -0.2165064   0.0458480), wk =   0.1250000
        k(   12) = (   0.3750000  -0.2165064   0.1375440), wk =   0.1250000

     Dense  grid:     9583 G-vectors     FFT dimensions: (  20,  20,  60)

     Smooth grid:     5211 G-vectors     FFT dimensions: (  18,  18,  48)

     Estimated max dynamical RAM per process >       4.15 MB

     Estimated total dynamical RAM >      16.62 MB

     Initial potential from superposition of free atoms

     starting charge   15.99979, renormalised to   16.00000


     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     %                                                                      %
     % You are using vdW-DF, which was implemented by the Thonhauser group. %
     % Please cite the following two papers that made this development      %
     % possible and the two reviews that describe the various versions:     %
     %                                                                      %
     %   T. Thonhauser et al., PRL 115, 136402 (2015).                      %
     %   T. Thonhauser et al., PRB 76, 125112 (2007).                       %
     %   K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015).             %
     %   D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
     %                                                                      %
     %                                                                      %
     % If you are calculating the stress with vdW-DF, please also cite:     %
     %                                                                      %
     %   R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012).   %
     %                                                                      %
     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


     Starting wfcs are   16 randomized atomic wfcs

     total cpu time spent up to now is       25.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     total cpu time spent up to now is       25.3 secs

     total energy              =     -45.81464016 Ry
     Harris-Foulkes estimate   =     -46.06086379 Ry
     estimated scf accuracy    <       0.43954209 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.75E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is       25.4 secs

     total energy              =     -45.88020136 Ry
     Harris-Foulkes estimate   =     -45.87895069 Ry
     estimated scf accuracy    <       0.00557486 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.48E-05,  avg # of iterations =  2.2

     total cpu time spent up to now is       25.4 secs

     total energy              =     -45.88103678 Ry
     Harris-Foulkes estimate   =     -45.88083774 Ry
     estimated scf accuracy    <       0.00041630 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.60E-06,  avg # of iterations =  1.9

     total cpu time spent up to now is       25.5 secs

     total energy              =     -45.88108659 Ry
     Harris-Foulkes estimate   =     -45.88108423 Ry
     estimated scf accuracy    <       0.00000290 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.81E-08,  avg # of iterations =  3.1

     total cpu time spent up to now is       25.6 secs

     total energy              =     -45.88108911 Ry
     Harris-Foulkes estimate   =     -45.88108910 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.42E-10,  avg # of iterations =  3.1

     total cpu time spent up to now is       25.7 secs

     total energy              =     -45.88108913 Ry
     Harris-Foulkes estimate   =     -45.88108915 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.23E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is       25.8 secs

     End of self-consistent calculation

          k = 0.1250 0.2165 0.0458 (   646 PWs)   bands (ev):

   -11.5264 -11.2692  -0.0598   0.6944   0.7336   1.6561   1.7746   1.8020

          k = 0.1250 0.2165 0.1375 (   654 PWs)   bands (ev):

   -11.4540 -11.3476   0.3857   0.7057   0.7231   1.0882   1.7820   1.7934

          k = 0.1250 0.5052 0.0458 (   662 PWs)   bands (ev):

    -8.0012  -7.8097  -5.0824  -4.9390  -0.5105  -0.4386   3.9429   5.0425

          k = 0.1250 0.5052 0.1375 (   662 PWs)   bands (ev):

    -7.9465  -7.8673  -5.0417  -4.9823  -0.4898  -0.4600   4.2595   4.7178

          k = 0.1250-0.3608 0.0458 (   661 PWs)   bands (ev):

   -10.0763  -9.8438  -2.0915  -1.9926   0.2592   0.3191   1.6680   3.2327

          k = 0.1250-0.3608 0.1375 (   657 PWs)   bands (ev):

   -10.0106  -9.9143  -2.0629  -2.0219   0.2764   0.3012   2.0797   2.7210

          k = 0.1250-0.0722 0.0458 (   639 PWs)   bands (ev):

   -12.2634 -11.9936  -0.9538   0.8227   2.4753   2.5180   3.1443   3.1754

          k = 0.1250-0.0722 0.1375 (   635 PWs)   bands (ev):

   -12.1876 -12.0760  -0.4938   0.2319   2.4878   2.5055   3.1534   3.1663

          k = 0.3750 0.6495 0.0458 (   647 PWs)   bands (ev):

    -6.3966  -6.3031  -5.4650  -5.4278  -2.7781  -2.6882   5.6602   6.2663

          k = 0.3750 0.6495 0.1375 (   662 PWs)   bands (ev):

    -6.3661  -6.3271  -5.4593  -5.4436  -2.7532  -2.7159   5.8919   6.1558

          k = 0.3750-0.2165 0.0458 (   658 PWs)   bands (ev):

    -9.3653  -9.1451  -3.7809  -3.6460   0.8438   0.8919   2.4638   3.8973

          k = 0.3750-0.2165 0.1375 (   656 PWs)   bands (ev):

    -9.3029  -9.2118  -3.7422  -3.6864   0.8579   0.8777   2.8479   3.4375

     highest occupied level (ev):     6.2663

!    total energy              =     -45.88108914 Ry
     Harris-Foulkes estimate   =     -45.88108914 Ry
     estimated scf accuracy    <          4.5E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -11.17965974 Ry
     hartree contribution      =      13.63785457 Ry
     xc contribution           =     -14.43015002 Ry
     ewald contribution        =     -33.90913395 Ry

     convergence has been achieved in   7 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  1   force =     0.00000000   -0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       34.81
   0.00028286  -0.00000000  -0.00000000           41.61       -0.00       -0.00
  -0.00000000   0.00028286   0.00000000           -0.00       41.61        0.00
  -0.00000000   0.00000000   0.00014410           -0.00        0.00       21.20


     BFGS Geometry Optimization

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

     enthalpy new            =     -45.8810891426 Ry

     new trust radius        =       0.0110697285 bohr
     new conv_thr            =       0.0000000100 Ry

     new unit-cell volume =    236.89963 a.u.^3 (    35.10490 Ang^3 )
     density =      2.27051 g/cm^3

CELL_PARAMETERS (alat=  4.64117000)
   1.000000000   0.000000000   0.000000000
  -0.500000000   0.866025404   0.000000000
   0.000000000   0.000000000   2.736221894

ATOMIC_POSITIONS (alat)
C             0.0000000000        0.0000000000        0.0000000000
C             0.0000000000        0.5773502692        0.0000000000
C             0.0000000000        0.0000000000        1.3681109469
C             0.5000000000        0.2886751346        1.3681109469



     Writing output data file /benchmarks/tempdir/graphite.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   16.05743, renormalised to   16.00000

     total cpu time spent up to now is       26.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       26.0 secs

     total energy              =     -45.88107316 Ry
     Harris-Foulkes estimate   =     -45.84925292 Ry
     estimated scf accuracy    <       0.00005308 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.32E-07,  avg # of iterations =  3.2

     total cpu time spent up to now is       26.1 secs

     total energy              =     -45.88121403 Ry
     Harris-Foulkes estimate   =     -45.88124348 Ry
     estimated scf accuracy    <       0.00007878 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.32E-07,  avg # of iterations =  1.9

     total cpu time spent up to now is       26.2 secs

     total energy              =     -45.88120193 Ry
     Harris-Foulkes estimate   =     -45.88121694 Ry
     estimated scf accuracy    <       0.00002222 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.39E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       26.3 secs

     total energy              =     -45.88120645 Ry
     Harris-Foulkes estimate   =     -45.88120700 Ry
     estimated scf accuracy    <       0.00000087 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.46E-09,  avg # of iterations =  2.4

     total cpu time spent up to now is       26.3 secs

     End of self-consistent calculation

          k = 0.1250 0.2165 0.0457 (   646 PWs)   bands (ev):

   -11.5640 -11.3139  -0.0875   0.6535   0.6915   1.5980   1.7335   1.7599

          k = 0.1250 0.2165 0.1371 (   654 PWs)   bands (ev):

   -11.4936 -11.3901   0.3505   0.6644   0.6812   1.0407   1.7406   1.7516

          k = 0.1250 0.5052 0.0457 (   662 PWs)   bands (ev):

    -8.0397  -7.8536  -5.1216  -4.9825  -0.5509  -0.4813   3.9124   4.9921

          k = 0.1250 0.5052 0.1371 (   662 PWs)   bands (ev):

    -7.9866  -7.9096  -5.0821  -5.0245  -0.5308  -0.5020   4.2230   4.6729

          k = 0.1250-0.3608 0.0457 (   661 PWs)   bands (ev):

   -10.1143  -9.8882  -2.1314  -2.0355   0.2186   0.2766   1.6397   3.1762

          k = 0.1250-0.3608 0.1371 (   657 PWs)   bands (ev):

   -10.0503  -9.9567  -2.1037  -2.0640   0.2352   0.2592   2.0442   2.6741

          k = 0.1250-0.0722 0.0457 (   639 PWs)   bands (ev):

   -12.3008 -12.0384  -0.9812   0.7640   2.4344   2.4757   3.1032   3.1332

          k = 0.1250-0.0722 0.1371 (   635 PWs)   bands (ev):

   -12.2270 -12.1185  -0.5289   0.1841   2.4464   2.4635   3.1120   3.1244

          k = 0.3750 0.6495 0.0457 (   647 PWs)   bands (ev):

    -6.4362  -6.3455  -5.5061  -5.4699  -2.8182  -2.7310   5.6282   6.2231

          k = 0.3750 0.6495 0.1371 (   662 PWs)   bands (ev):

    -6.4067  -6.3689  -5.5004  -5.4851  -2.7940  -2.7578   5.8545   6.1131

          k = 0.3750-0.2165 0.0457 (   658 PWs)   bands (ev):

    -9.4034  -9.1894  -3.8202  -3.6894   0.8031   0.8494   2.4348   3.8424

          k = 0.3750-0.2165 0.1371 (   656 PWs)   bands (ev):

    -9.3427  -9.2541  -3.7827  -3.7286   0.8166   0.8358   2.8122   3.3912

     highest occupied level (ev):     6.2231

!    total energy              =     -45.88120663 Ry
     Harris-Foulkes estimate   =     -45.88120663 Ry
     estimated scf accuracy    <          3.0E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -11.45988244 Ry
     hartree contribution      =      13.75342359 Ry
     xc contribution           =     -14.42946105 Ry
     ewald contribution        =     -33.74528673 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  1   force =    -0.00000000   -0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       34.22
   0.00028283   0.00000000   0.00000000           41.61        0.00        0.00
   0.00000000   0.00028283  -0.00000000            0.00       41.61       -0.00
  -0.00000000   0.00000000   0.00013231           -0.00        0.00       19.46


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

     enthalpy old            =     -45.8810891426 Ry
     enthalpy new            =     -45.8812066313 Ry

     CASE: enthalpy_new < enthalpy_old


     WARNING: bfgs curvature condition failed, Theta= 0.871
     new trust radius        =       0.0165747642 bohr
     new conv_thr            =            1.0E-10 Ry

     new unit-cell volume =    238.17518 a.u.^3 (    35.29392 Ang^3 )
     density =      2.25835 g/cm^3

CELL_PARAMETERS (alat=  4.64117000)
   1.000000000   0.000000000   0.000000000
  -0.500000000   0.866025404   0.000000000
   0.000000000   0.000000000   2.750954735

ATOMIC_POSITIONS (alat)
C            -0.0000000000        0.0000000000        0.0000000000
C             0.0000000000        0.5773502692        0.0000000000
C             0.0000000000        0.0000000000        1.3754773673
C             0.5000000000        0.2886751346        1.3754773673



     Writing output data file /benchmarks/tempdir/graphite.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   16.08569, renormalised to   16.00000

     total cpu time spent up to now is       26.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.7

     total cpu time spent up to now is       26.6 secs

     total energy              =     -45.88105919 Ry
     Harris-Foulkes estimate   =     -45.83179255 Ry
     estimated scf accuracy    <       0.00012135 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.58E-07,  avg # of iterations =  3.2

     total cpu time spent up to now is       26.6 secs

     total energy              =     -45.88137932 Ry
     Harris-Foulkes estimate   =     -45.88144661 Ry
     estimated scf accuracy    <       0.00017967 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.58E-07,  avg # of iterations =  1.9

     total cpu time spent up to now is       26.7 secs

     total energy              =     -45.88135191 Ry
     Harris-Foulkes estimate   =     -45.88138602 Ry
     estimated scf accuracy    <       0.00005054 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.16E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       26.8 secs

     total energy              =     -45.88136216 Ry
     Harris-Foulkes estimate   =     -45.88136334 Ry
     estimated scf accuracy    <       0.00000184 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-08,  avg # of iterations =  2.4

     total cpu time spent up to now is       26.9 secs

     total energy              =     -45.88136255 Ry
     Harris-Foulkes estimate   =     -45.88136254 Ry
     estimated scf accuracy    <          3.6E-09 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.27E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is       26.9 secs

     total energy              =     -45.88136255 Ry
     Harris-Foulkes estimate   =     -45.88136255 Ry
     estimated scf accuracy    <          3.4E-09 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.14E-11,  avg # of iterations =  1.8

     total cpu time spent up to now is       27.0 secs

     total energy              =     -45.88136255 Ry
     Harris-Foulkes estimate   =     -45.88136255 Ry
     estimated scf accuracy    <          7.4E-10 Ry

     iteration #  8     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.64E-12,  avg # of iterations =  2.6

     total cpu time spent up to now is       27.1 secs

     End of self-consistent calculation

          k = 0.1250 0.2165 0.0454 (   646 PWs)   bands (ev):

   -11.6197 -11.3797  -0.1286   0.5932   0.6294   1.5124   1.6728   1.6979

          k = 0.1250 0.2165 0.1363 (   654 PWs)   bands (ev):

   -11.5520 -11.4527   0.2983   0.6036   0.6196   0.9705   1.6796   1.6900

          k = 0.1250 0.5052 0.0454 (   662 PWs)   bands (ev):

    -8.0966  -7.9184  -5.1796  -5.0465  -0.6104  -0.5441   3.8672   4.9176

          k = 0.1250 0.5052 0.1363 (   662 PWs)   bands (ev):

    -8.0457  -7.9720  -5.1417  -5.0866  -0.5913  -0.5638   4.1691   4.6066

          k = 0.1250-0.3608 0.0454 (   661 PWs)   bands (ev):

   -10.1704  -9.9537  -2.1903  -2.0988   0.1588   0.2140   1.5976   3.0929

          k = 0.1250-0.3608 0.1363 (   657 PWs)   bands (ev):

   -10.1090 -10.0193  -2.1638  -2.1259   0.1746   0.1975   1.9917   2.6049

          k = 0.1250-0.0722 0.0454 (   639 PWs)   bands (ev):

   -12.3563 -12.1045  -1.0220   0.6773   2.3741   2.4133   3.0426   3.0710

          k = 0.1250-0.0722 0.1363 (   635 PWs)   bands (ev):

   -12.2853 -12.1812  -0.5811   0.1136   2.3855   2.4018   3.0510   3.0627

          k = 0.3750 0.6495 0.0454 (   647 PWs)   bands (ev):

    -6.4948  -6.4080  -5.5667  -5.5320  -2.8773  -2.7940   5.5806   6.1592

          k = 0.3750 0.6495 0.1363 (   662 PWs)   bands (ev):

    -6.4667  -6.4305  -5.5610  -5.5464  -2.8542  -2.8196   5.7990   6.0500

          k = 0.3750-0.2165 0.0454 (   658 PWs)   bands (ev):

    -9.4598  -9.2547  -3.8784  -3.7533   0.7429   0.7870   2.3919   3.7615

          k = 0.3750-0.2165 0.1363 (   656 PWs)   bands (ev):

    -9.4016  -9.3167  -3.8425  -3.7907   0.7558   0.7740   2.7593   3.3228

     highest occupied level (ev):     6.1592

!    total energy              =     -45.88136255 Ry
     Harris-Foulkes estimate   =     -45.88136255 Ry
     estimated scf accuracy    <          2.8E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -11.88057959 Ry
     hartree contribution      =      13.92713193 Ry
     xc contribution           =     -14.42839426 Ry
     ewald contribution        =     -33.49952063 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  1   force =    -0.00000000   -0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       33.23
   0.00028249  -0.00000000  -0.00000000           41.56       -0.00       -0.00
  -0.00000000   0.00028249   0.00000000           -0.00       41.56        0.00
   0.00000000  -0.00000000   0.00011276            0.00       -0.00       16.59


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

     enthalpy old            =     -45.8812066313 Ry
     enthalpy new            =     -45.8813625467 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0247954818 bohr
     new conv_thr            =            1.0E-10 Ry

     new unit-cell volume =    240.08852 a.u.^3 (    35.57745 Ang^3 )
     density =      2.24035 g/cm^3

CELL_PARAMETERS (alat=  4.64117000)
   1.000000000   0.000000000   0.000000000
  -0.500000000   0.866025404   0.000000000
   0.000000000   0.000000000   2.773053996

ATOMIC_POSITIONS (alat)
C            -0.0000000000       -0.0000000000        0.0000000000
C             0.0000000000        0.5773502692        0.0000000000
C             0.0000000000        0.0000000000        1.3865269978
C             0.5000000000        0.2886751346        1.3865269978



     Writing output data file /benchmarks/tempdir/graphite.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   16.12751, renormalised to   16.00000

     total cpu time spent up to now is       27.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is       27.3 secs

     total energy              =     -45.88086289 Ry
     Harris-Foulkes estimate   =     -45.80353568 Ry
     estimated scf accuracy    <       0.00027537 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.72E-06,  avg # of iterations =  3.2

     total cpu time spent up to now is       27.4 secs

     total energy              =     -45.88159077 Ry
     Harris-Foulkes estimate   =     -45.88174477 Ry
     estimated scf accuracy    <       0.00041093 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.72E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       27.5 secs

     total energy              =     -45.88152837 Ry
     Harris-Foulkes estimate   =     -45.88160626 Ry
     estimated scf accuracy    <       0.00011555 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.22E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       27.6 secs

     total energy              =     -45.88155166 Ry
     Harris-Foulkes estimate   =     -45.88155403 Ry
     estimated scf accuracy    <       0.00000370 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.31E-08,  avg # of iterations =  2.4

     total cpu time spent up to now is       27.6 secs

     total energy              =     -45.88155249 Ry
     Harris-Foulkes estimate   =     -45.88155249 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-10,  avg # of iterations =  1.9

     total cpu time spent up to now is       27.7 secs

     total energy              =     -45.88155248 Ry
     Harris-Foulkes estimate   =     -45.88155250 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-10,  avg # of iterations =  2.6

     total cpu time spent up to now is       27.8 secs

     total energy              =     -45.88155249 Ry
     Harris-Foulkes estimate   =     -45.88155249 Ry
     estimated scf accuracy    <          6.2E-09 Ry

     iteration #  8     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.88E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       27.9 secs

     total energy              =     -45.88155249 Ry
     Harris-Foulkes estimate   =     -45.88155249 Ry
     estimated scf accuracy    <          4.3E-09 Ry

     iteration #  9     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.69E-11,  avg # of iterations =  2.7

     total cpu time spent up to now is       27.9 secs

     total energy              =     -45.88155249 Ry
     Harris-Foulkes estimate   =     -45.88155249 Ry
     estimated scf accuracy    <          3.1E-10 Ry

     iteration # 10     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-12,  avg # of iterations =  1.7

     total cpu time spent up to now is       28.0 secs

     total energy              =     -45.88155249 Ry
     Harris-Foulkes estimate   =     -45.88155249 Ry
     estimated scf accuracy    <          1.4E-10 Ry

     iteration # 11     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.68E-13,  avg # of iterations =  2.3

     total cpu time spent up to now is       28.1 secs

     End of self-consistent calculation

          k = 0.1250 0.2165 0.0451 (   646 PWs)   bands (ev):

   -11.7026 -11.4772  -0.1901   0.5037   0.5372   1.3862   1.5827   1.6060

          k = 0.1250 0.2165 0.1352 (   654 PWs)   bands (ev):

   -11.6389 -11.5456   0.2209   0.5134   0.5281   0.8668   1.5890   1.5987

          k = 0.1250 0.5052 0.0451 (   662 PWs)   bands (ev):

    -8.1813  -8.0144  -5.2658  -5.1413  -0.6989  -0.6373   3.7997   4.8075

          k = 0.1250 0.5052 0.1352 (   662 PWs)   bands (ev):

    -8.1336  -8.0645  -5.2303  -5.1787  -0.6812  -0.6556   4.0889   4.5084

          k = 0.1250-0.3608 0.0451 (   661 PWs)   bands (ev):

   -10.2540 -10.0506  -2.2779  -2.1926   0.0699   0.1211   1.5347   2.9702

          k = 0.1250-0.3608 0.1352 (   657 PWs)   bands (ev):

   -10.1963 -10.1121  -2.2532  -2.2178   0.0846   0.1058   1.9137   2.5026

          k = 0.1250-0.0722 0.0451 (   639 PWs)   bands (ev):

   -12.4388 -12.2022  -1.0830   0.5499   2.2845   2.3209   2.9526   2.9788

          k = 0.1250-0.0722 0.1352 (   635 PWs)   bands (ev):

   -12.3720 -12.2741  -0.6585   0.0094   2.2951   2.3102   2.9603   2.9712

          k = 0.3750 0.6495 0.0451 (   647 PWs)   bands (ev):

    -6.5819  -6.5007  -5.6566  -5.6240  -2.9652  -2.8875   5.5095   6.0642

          k = 0.3750 0.6495 0.1352 (   662 PWs)   bands (ev):

    -6.5558  -6.5219  -5.6510  -5.6373  -2.9435  -2.9113   5.7167   5.9564

          k = 0.3750-0.2165 0.0451 (   658 PWs)   bands (ev):

    -9.5437  -9.3513  -3.9648  -3.8480   0.6536   0.6943   2.3277   3.6422

          k = 0.3750-0.2165 0.1352 (   656 PWs)   bands (ev):

    -9.4890  -9.4093  -3.9312  -3.8829   0.6655   0.6823   2.6808   3.2217

     highest occupied level (ev):     6.0642

!    total energy              =     -45.88155249 Ry
     Harris-Foulkes estimate   =     -45.88155249 Ry
     estimated scf accuracy    <          1.5E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -12.51298230 Ry
     hartree contribution      =      14.18919739 Ry
     xc contribution           =     -14.42688600 Ry
     ewald contribution        =     -33.13088158 Ry

     convergence has been achieved in  11 iterations

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

     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    3 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       31.85
   0.00028182   0.00000000   0.00000000           41.46        0.00        0.00
   0.00000000   0.00028182  -0.00000000            0.00       41.46       -0.00
   0.00000000   0.00000000   0.00008584            0.00        0.00       12.63


     number of scf cycles    =   4
     number of bfgs steps    =   3

     enthalpy old            =     -45.8813625467 Ry
     enthalpy new            =     -45.8815524859 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0370447245 bohr
     new conv_thr            =            1.0E-10 Ry

     new unit-cell volume =    242.95852 a.u.^3 (    36.00274 Ang^3 )
     density =      2.21388 g/cm^3

CELL_PARAMETERS (alat=  4.64117000)
   1.000000000   0.000000000   0.000000000
  -0.500000000   0.866025404   0.000000000
   0.000000000   0.000000000   2.806202887

ATOMIC_POSITIONS (alat)
C            -0.0000000000       -0.0000000000        0.0000000000
C             0.0000000000        0.5773502692        0.0000000000
C             0.0000000000        0.0000000000        1.4031014436
C             0.5000000000        0.2886751346        1.4031014436



     Writing output data file /benchmarks/tempdir/graphite.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   16.18900, renormalised to   16.00000

     total cpu time spent up to now is       28.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.1

     total cpu time spent up to now is       28.3 secs

     total energy              =     -45.88016267 Ry
     Harris-Foulkes estimate   =     -45.75656867 Ry
     estimated scf accuracy    <       0.00063036 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.94E-06,  avg # of iterations =  3.2

     total cpu time spent up to now is       28.4 secs

     total energy              =     -45.88183207 Ry
     Harris-Foulkes estimate   =     -45.88218833 Ry
     estimated scf accuracy    <       0.00094886 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.94E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       28.5 secs

     total energy              =     -45.88168878 Ry
     Harris-Foulkes estimate   =     -45.88186836 Ry
     estimated scf accuracy    <       0.00026653 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.67E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       28.5 secs

     total energy              =     -45.88174233 Ry
     Harris-Foulkes estimate   =     -45.88174690 Ry
     estimated scf accuracy    <       0.00000734 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.59E-08,  avg # of iterations =  2.5

     total cpu time spent up to now is       28.6 secs

     total energy              =     -45.88174393 Ry
     Harris-Foulkes estimate   =     -45.88174394 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.65E-10,  avg # of iterations =  2.3

     total cpu time spent up to now is       28.7 secs

     total energy              =     -45.88174393 Ry
     Harris-Foulkes estimate   =     -45.88174394 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.22E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is       28.8 secs

     total energy              =     -45.88174394 Ry
     Harris-Foulkes estimate   =     -45.88174394 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  8     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       28.8 secs

     total energy              =     -45.88174393 Ry
     Harris-Foulkes estimate   =     -45.88174394 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  9     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.52E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is       28.9 secs

     total energy              =     -45.88174394 Ry
     Harris-Foulkes estimate   =     -45.88174394 Ry
     estimated scf accuracy    <          2.5E-10 Ry

     iteration # 10     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.54E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       29.0 secs

     total energy              =     -45.88174394 Ry
     Harris-Foulkes estimate   =     -45.88174394 Ry
     estimated scf accuracy    <          2.9E-10 Ry

     iteration # 11     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.54E-12,  avg # of iterations =  2.4

     total cpu time spent up to now is       29.0 secs

     End of self-consistent calculation

          k = 0.1250 0.2165 0.0445 (   646 PWs)   bands (ev):

   -11.8252 -11.6200  -0.2815   0.3719   0.4019   1.2025   1.4500   1.4708

          k = 0.1250 0.2165 0.1336 (   654 PWs)   bands (ev):

   -11.7670 -11.6821   0.1066   0.3805   0.3937   0.7151   1.4557   1.4643

          k = 0.1250 0.5052 0.0445 (   662 PWs)   bands (ev):

    -8.3065  -8.1550  -5.3930  -5.2804  -0.8293  -0.7741   3.6994   4.6462

          k = 0.1250 0.5052 0.1336 (   662 PWs)   bands (ev):

    -8.2631  -8.2004  -5.3608  -5.3142  -0.8134  -0.7905   3.9707   4.3644

          k = 0.1250-0.3608 0.0445 (   661 PWs)   bands (ev):

   -10.3775 -10.1926  -2.4070  -2.3302  -0.0611  -0.0153   1.4412   2.7913

          k = 0.1250-0.3608 0.1336 (   657 PWs)   bands (ev):

   -10.3249 -10.2484  -2.3847  -2.3529  -0.0479  -0.0289   1.7987   2.3528

          k = 0.1250-0.0722 0.0445 (   639 PWs)   bands (ev):

   -12.5609 -12.3454  -1.1736   0.3642   2.1526   2.1850   2.8201   2.8433

          k = 0.1250-0.0722 0.1336 (   635 PWs)   bands (ev):

   -12.4999 -12.4107  -0.7727  -0.1431   2.1620   2.1755   2.8269   2.8366

          k = 0.3750 0.6495 0.0445 (   647 PWs)   bands (ev):

    -6.7104  -6.6370  -5.7889  -5.7592  -3.0947  -3.0246   5.4038   5.9241

          k = 0.3750 0.6495 0.1336 (   662 PWs)   bands (ev):

    -6.6870  -6.6564  -5.7835  -5.7710  -3.0751  -3.0460   5.5952   5.8190

          k = 0.3750-0.2165 0.0445 (   658 PWs)   bands (ev):

    -9.6677  -9.4930  -4.0924  -3.9869   0.5220   0.5582   2.2323   3.4681

          k = 0.3750-0.2165 0.1336 (   656 PWs)   bands (ev):

    -9.6179  -9.5455  -4.0620  -4.0184   0.5326   0.5475   2.5649   3.0736

     highest occupied level (ev):     5.9241

!    total energy              =     -45.88174394 Ry
     Harris-Foulkes estimate   =     -45.88174394 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -13.46437487 Ry
     hartree contribution      =      14.58533555 Ry
     xc contribution           =     -14.42476075 Ry
     ewald contribution        =     -32.57794386 Ry

     convergence has been achieved in  11 iterations

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

     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    3 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       29.85
   0.00028040  -0.00000000  -0.00000000           41.25       -0.00       -0.00
  -0.00000000   0.00028040  -0.00000000           -0.00       41.25       -0.00
   0.00000000   0.00000000   0.00004792            0.00        0.00        7.05


     number of scf cycles    =   5
     number of bfgs steps    =   4

     enthalpy old            =     -45.8815524859 Ry
     enthalpy new            =     -45.8817439369 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0465412265 bohr
     new conv_thr            =            1.0E-10 Ry

     new unit-cell volume =    246.58574 a.u.^3 (    36.54024 Ang^3 )
     density =      2.18132 g/cm^3

CELL_PARAMETERS (alat=  4.64117000)
   1.000000000   0.000000000   0.000000000
  -0.500000000   0.866025404   0.000000000
   0.000000000   0.000000000   2.848097756

ATOMIC_POSITIONS (alat)
C            -0.0000000000        0.0000000000        0.0000000000
C             0.0000000000        0.5773502692        0.0000000000
C             0.0000000000       -0.0000000000        1.4240488781
C             0.5000000000        0.2886751346        1.4240488781



     Writing output data file /benchmarks/tempdir/graphite.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   16.23535, renormalised to   16.00000

     total cpu time spent up to now is       29.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.2

     total cpu time spent up to now is       29.3 secs

     total energy              =     -45.87926895 Ry
     Harris-Foulkes estimate   =     -45.71088216 Ry
     estimated scf accuracy    <       0.00102633 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.41E-06,  avg # of iterations =  3.2

     total cpu time spent up to now is       29.4 secs

     total energy              =     -45.88197967 Ry
     Harris-Foulkes estimate   =     -45.88256378 Ry
     estimated scf accuracy    <       0.00154977 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.41E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       29.5 secs

     total energy              =     -45.88174664 Ry
     Harris-Foulkes estimate   =     -45.88203928 Ry
     estimated scf accuracy    <       0.00043399 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.71E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       29.5 secs

     total energy              =     -45.88183371 Ry
     Harris-Foulkes estimate   =     -45.88184039 Ry
     estimated scf accuracy    <       0.00001060 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.63E-08,  avg # of iterations =  2.6

     total cpu time spent up to now is       29.6 secs

     total energy              =     -45.88183621 Ry
     Harris-Foulkes estimate   =     -45.88183621 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.34E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       29.7 secs

     total energy              =     -45.88183620 Ry
     Harris-Foulkes estimate   =     -45.88183622 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.61E-10,  avg # of iterations =  2.6

     total cpu time spent up to now is       29.7 secs

     total energy              =     -45.88183621 Ry
     Harris-Foulkes estimate   =     -45.88183622 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  8     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.08E-10,  avg # of iterations =  1.9

     total cpu time spent up to now is       29.8 secs

     total energy              =     -45.88183621 Ry
     Harris-Foulkes estimate   =     -45.88183621 Ry
     estimated scf accuracy    <          4.2E-09 Ry

     iteration #  9     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.61E-11,  avg # of iterations =  2.8

     total cpu time spent up to now is       29.9 secs

     total energy              =     -45.88183621 Ry
     Harris-Foulkes estimate   =     -45.88183621 Ry
     estimated scf accuracy    <          8.6E-10 Ry

     iteration # 10     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.36E-12,  avg # of iterations =  1.3

     total cpu time spent up to now is       30.0 secs

     total energy              =     -45.88183621 Ry
     Harris-Foulkes estimate   =     -45.88183621 Ry
     estimated scf accuracy    <          4.0E-10 Ry

     iteration # 11     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.51E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is       30.0 secs

     End of self-consistent calculation

          k = 0.1250 0.2165 0.0439 (   646 PWs)   bands (ev):

   -11.9771 -11.7949  -0.3956   0.2094   0.2354   0.9792   1.2866   1.3047

          k = 0.1250 0.2165 0.1317 (   654 PWs)   bands (ev):

   -11.9253 -11.8498  -0.0346   0.2168   0.2282   0.5295   1.2916   1.2991

          k = 0.1250 0.5052 0.0439 (   662 PWs)   bands (ev):

    -8.4614  -8.3275  -5.5502  -5.4511  -0.9902  -0.9422   3.5744   4.4490

          k = 0.1250 0.5052 0.1317 (   662 PWs)   bands (ev):

    -8.4229  -8.3675  -5.5218  -5.4807  -0.9764  -0.9564   3.8245   4.1879

          k = 0.1250-0.3608 0.0439 (   661 PWs)   bands (ev):

   -10.5306 -10.3666  -2.5665  -2.4992  -0.2227  -0.1828   1.3245   2.5738

          k = 0.1250-0.3608 0.1317 (   657 PWs)   bands (ev):

   -10.4838 -10.4159  -2.5469  -2.5191  -0.2112  -0.1947   1.6564   2.1696

          k = 0.1250-0.0722 0.0439 (   639 PWs)   bands (ev):

   -12.7123 -12.5207  -1.2868   0.1388   1.9900   2.0181   2.6568   2.6767

          k = 0.1250-0.0722 0.1317 (   635 PWs)   bands (ev):

   -12.6579 -12.5786  -0.9138  -0.3294   1.9981   2.0098   2.6627   2.6710

          k = 0.3750 0.6495 0.0439 (   647 PWs)   bands (ev):

    -6.8692  -6.8046  -5.9518  -5.9254  -3.2545  -3.1930   5.2718   5.7512

          k = 0.3750 0.6495 0.1317 (   662 PWs)   bands (ev):

    -6.8488  -6.8219  -5.9466  -5.9356  -3.2373  -3.2117   5.4449   5.6501

          k = 0.3750-0.2165 0.0439 (   658 PWs)   bands (ev):

    -9.8213  -9.6666  -4.2500  -4.1573   0.3598   0.3909   2.1133   3.2561

          k = 0.3750-0.2165 0.1317 (   656 PWs)   bands (ev):

    -9.7771  -9.7130  -4.2233  -4.1849   0.3689   0.3818   2.4216   2.8922

     highest occupied level (ev):     5.7512

!    total energy              =     -45.88183621 Ry
     Harris-Foulkes estimate   =     -45.88183621 Ry
     estimated scf accuracy    <          3.5E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -14.67144621 Ry
     hartree contribution      =      15.09105415 Ry
     xc contribution           =     -14.42229275 Ry
     ewald contribution        =     -31.87915140 Ry

     convergence has been achieved in  11 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =    -0.00000000    0.00000000    0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  1   force =     0.00000000   -0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       27.43
   0.00027794   0.00000000  -0.00000000           40.89        0.00       -0.00
   0.00000000   0.00027794   0.00000000            0.00       40.89        0.00
   0.00000000   0.00000000   0.00000350            0.00        0.00        0.51


     number of scf cycles    =   6
     number of bfgs steps    =   5

     enthalpy old            =     -45.8817439369 Ry
     enthalpy new            =     -45.8818362099 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0036369668 bohr
     new conv_thr            =            1.0E-10 Ry

     new unit-cell volume =    246.87129 a.u.^3 (    36.58255 Ang^3 )
     density =      2.17879 g/cm^3

CELL_PARAMETERS (alat=  4.64117000)
   1.000000000   0.000000000   0.000000000
  -0.500000000   0.866025404   0.000000000
   0.000000000   0.000000000   2.851395981

ATOMIC_POSITIONS (alat)
C            -0.0000000000        0.0000000000        0.0000000000
C             0.0000000000        0.5773502692        0.0000000000
C             0.0000000000       -0.0000000000        1.4256979905
C             0.5000000000        0.2886751346        1.4256979905



     Writing output data file /benchmarks/tempdir/graphite.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   16.01851, renormalised to   16.00000

     total cpu time spent up to now is       30.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

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

     Davidson diagonalization with overlap
     ethr =  4.02E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       30.3 secs

     total energy              =     -45.88182092 Ry
     Harris-Foulkes estimate   =     -45.86834943 Ry
     estimated scf accuracy    <       0.00000651 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.07E-08,  avg # of iterations =  3.2

     total cpu time spent up to now is       30.4 secs

     total energy              =     -45.88183754 Ry
     Harris-Foulkes estimate   =     -45.88184112 Ry
     estimated scf accuracy    <       0.00000939 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.07E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       30.5 secs

     total energy              =     -45.88183617 Ry
     Harris-Foulkes estimate   =     -45.88183791 Ry
     estimated scf accuracy    <       0.00000256 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.60E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       30.6 secs

     total energy              =     -45.88183670 Ry
     Harris-Foulkes estimate   =     -45.88183676 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.86E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is       30.6 secs

     total energy              =     -45.88183672 Ry
     Harris-Foulkes estimate   =     -45.88183672 Ry
     estimated scf accuracy    <          5.4E-10 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.36E-12,  avg # of iterations =  2.4

     total cpu time spent up to now is       30.7 secs

     total energy              =     -45.88183672 Ry
     Harris-Foulkes estimate   =     -45.88183672 Ry
     estimated scf accuracy    <          2.1E-10 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-12,  avg # of iterations =  2.8

     total cpu time spent up to now is       30.8 secs

     End of self-consistent calculation

          k = 0.1250 0.2165 0.0438 (   646 PWs)   bands (ev):

   -11.9889 -11.8084  -0.4045   0.1968   0.2225   0.9620   1.2740   1.2918

          k = 0.1250 0.2165 0.1315 (   654 PWs)   bands (ev):

   -11.9376 -11.8628  -0.0455   0.2041   0.2154   0.5152   1.2789   1.2863

          k = 0.1250 0.5052 0.0438 (   662 PWs)   bands (ev):

    -8.4734  -8.3408  -5.5624  -5.4643  -1.0027  -0.9552   3.5646   4.4337

          k = 0.1250 0.5052 0.1315 (   662 PWs)   bands (ev):

    -8.4353  -8.3805  -5.5343  -5.4936  -0.9890  -0.9693   3.8131   4.1743

          k = 0.1250-0.3608 0.0438 (   661 PWs)   bands (ev):

   -10.5425 -10.3801  -2.5789  -2.5123  -0.2352  -0.1958   1.3154   2.5571

          k = 0.1250-0.3608 0.1315 (   657 PWs)   bands (ev):

   -10.4961 -10.4289  -2.5595  -2.5320  -0.2239  -0.2075   1.6454   2.1554

          k = 0.1250-0.0722 0.0438 (   639 PWs)   bands (ev):

   -12.7241 -12.5343  -1.2956   0.1214   1.9774   2.0051   2.6441   2.6638

          k = 0.1250-0.0722 0.1315 (   635 PWs)   bands (ev):

   -12.6702 -12.5916  -0.9248  -0.3438   1.9854   1.9969   2.6500   2.6582

          k = 0.3750 0.6495 0.0438 (   647 PWs)   bands (ev):

    -6.8815  -6.8175  -5.9644  -5.9383  -3.2669  -3.2061   5.2615   5.7378

          k = 0.3750 0.6495 0.1315 (   662 PWs)   bands (ev):

    -6.8613  -6.8347  -5.9593  -5.9483  -3.2499  -3.2246   5.4332   5.6370

          k = 0.3750-0.2165 0.0438 (   658 PWs)   bands (ev):

    -9.8333  -9.6800  -4.2623  -4.1705   0.3472   0.3780   2.1040   3.2397

          k = 0.3750-0.2165 0.1315 (   656 PWs)   bands (ev):

    -9.7895  -9.7260  -4.2358  -4.1978   0.3562   0.3689   2.4104   2.8782

     highest occupied level (ev):     5.7378

!    total energy              =     -45.88183672 Ry
     Harris-Foulkes estimate   =     -45.88183672 Ry
     estimated scf accuracy    <          9.2E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -14.76669100 Ry
     hartree contribution      =      15.13110213 Ry
     xc contribution           =     -14.42210837 Ry
     ewald contribution        =     -31.82413948 Ry

     convergence has been achieved in   7 iterations

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

     atom    1 type  1   force =    -0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    3 type  1   force =    -0.00000000   -0.00000000    0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       27.24
   0.00027773   0.00000000   0.00000000           40.85        0.00        0.00
   0.00000000   0.00027773  -0.00000000            0.00       40.85       -0.00
  -0.00000000   0.00000000   0.00000014           -0.00        0.00        0.02


     bfgs converged in   7 scf cycles and   6 bfgs steps
     (criteria: energy <  1.0E-04 Ry, force <  1.0E-03Ry/Bohr, cell <  5.0E-01kbar)

     End of BFGS Geometry Optimization

     Final enthalpy =     -45.8818367197 Ry
Begin final coordinates
     new unit-cell volume =    246.87129 a.u.^3 (    36.58255 Ang^3 )
     density =      2.17879 g/cm^3

CELL_PARAMETERS (alat=  4.64117000)
   1.000000000   0.000000000   0.000000000
  -0.500000000   0.866025404   0.000000000
   0.000000000   0.000000000   2.851395981

ATOMIC_POSITIONS (alat)
C            -0.0000000000        0.0000000000        0.0000000000
C             0.0000000000        0.5773502692        0.0000000000
C             0.0000000000       -0.0000000000        1.4256979905
C             0.5000000000        0.2886751346        1.4256979905
End final coordinates



     Writing output data file /benchmarks/tempdir/graphite.save/

     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          65      46     15                 2502     1372     285
     Max          67      48     16                 2505     1373     288
     Sum         265     187     61                10017     5489    1143
 


     bravais-lattice index     =            4
     lattice parameter (alat)  =       4.6412  a.u.
     unit-cell volume          =     246.8713 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            1
     number of electrons       =        16.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     180.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= VDW-DF
                           (   1   4   4   0   1   0   0)

     celldm(1)=   4.641170  celldm(2)=   0.000000  celldm(3)=   2.726400
     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) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   2.851396 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.577350  0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = (  0.000000  0.000000  0.350705 )  


     PseudoPot. # 1 for C  read from file:
     /benchmarks/pseudo/C.pbe-rrkjus.UPF
     MD5 check sum: c9ac5a99bc85b198593446162950cd17
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  627 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        C              4.00    12.00000     C ( 1.00)

     24 Sym. Ops., with inversion, found (12 have fractional translation)



   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  )
         3           C   tau(   3) = (   0.0000000  -0.0000000   1.4256980  )
         4           C   tau(   4) = (   0.5000000   0.2886751   1.4256980  )

     number of k points=    12
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.1250000   0.2165064   0.0438382), wk =   0.1250000
        k(    2) = (   0.1250000   0.2165064   0.1315145), wk =   0.1250000
        k(    3) = (   0.1250000   0.5051815   0.0438382), wk =   0.2500000
        k(    4) = (   0.1250000   0.5051815   0.1315145), wk =   0.2500000
        k(    5) = (   0.1250000  -0.3608439   0.0438382), wk =   0.2500000
        k(    6) = (   0.1250000  -0.3608439   0.1315145), wk =   0.2500000
        k(    7) = (   0.1250000  -0.0721688   0.0438382), wk =   0.1250000
        k(    8) = (   0.1250000  -0.0721688   0.1315145), wk =   0.1250000
        k(    9) = (   0.3750000   0.6495191   0.0438382), wk =   0.1250000
        k(   10) = (   0.3750000   0.6495191   0.1315145), wk =   0.1250000
        k(   11) = (   0.3750000  -0.2165064   0.0438382), wk =   0.1250000
        k(   12) = (   0.3750000  -0.2165064   0.1315145), wk =   0.1250000

     Dense  grid:    10017 G-vectors     FFT dimensions: (  20,  20,  60)

     Smooth grid:     5489 G-vectors     FFT dimensions: (  18,  18,  48)

     Estimated max dynamical RAM per process >       4.32 MB

     Estimated total dynamical RAM >      17.29 MB

     Initial potential from superposition of free atoms

     starting charge   15.99979, renormalised to   16.00000
     Starting wfcs are   16 randomized atomic wfcs

     total cpu time spent up to now is       31.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  6.1

     total cpu time spent up to now is       31.1 secs

     total energy              =     -45.81446886 Ry
     Harris-Foulkes estimate   =     -46.06546428 Ry
     estimated scf accuracy    <       0.44603161 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.79E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is       31.2 secs

     total energy              =     -45.88110319 Ry
     Harris-Foulkes estimate   =     -45.88001696 Ry
     estimated scf accuracy    <       0.00571679 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.57E-05,  avg # of iterations =  2.1

     total cpu time spent up to now is       31.3 secs

     total energy              =     -45.88200277 Ry
     Harris-Foulkes estimate   =     -45.88181252 Ry
     estimated scf accuracy    <       0.00038555 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.41E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       31.3 secs

     total energy              =     -45.88204830 Ry
     Harris-Foulkes estimate   =     -45.88204539 Ry
     estimated scf accuracy    <       0.00000397 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.48E-08,  avg # of iterations =  2.8

     total cpu time spent up to now is       31.4 secs

     total energy              =     -45.88205043 Ry
     Harris-Foulkes estimate   =     -45.88205042 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.17E-10,  avg # of iterations =  3.4

     total cpu time spent up to now is       31.5 secs

     total energy              =     -45.88205047 Ry
     Harris-Foulkes estimate   =     -45.88205050 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.83E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is       31.6 secs

     total energy              =     -45.88205048 Ry
     Harris-Foulkes estimate   =     -45.88205048 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     iteration #  8     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.22E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       31.6 secs

     End of self-consistent calculation

          k = 0.1250 0.2165 0.0438 (   676 PWs)   bands (ev):

   -11.9885 -11.8080  -0.4047   0.1971   0.2228   0.9617   1.2743   1.2920

          k = 0.1250 0.2165 0.1315 (   681 PWs)   bands (ev):

   -11.9371 -11.8624  -0.0460   0.2045   0.2158   0.5150   1.2792   1.2866

          k = 0.1250 0.5052 0.0438 (   688 PWs)   bands (ev):

    -8.4729  -8.3404  -5.5620  -5.4639  -1.0024  -0.9549   3.5643   4.4336

          k = 0.1250 0.5052 0.1315 (   693 PWs)   bands (ev):

    -8.4349  -8.3800  -5.5339  -5.4933  -0.9886  -0.9690   3.8129   4.1741

          k = 0.1250-0.3608 0.0438 (   689 PWs)   bands (ev):

   -10.5420 -10.3797  -2.5785  -2.5119  -0.2348  -0.1955   1.3151   2.5568

          k = 0.1250-0.3608 0.1315 (   687 PWs)   bands (ev):

   -10.4957 -10.4285  -2.5591  -2.5316  -0.2235  -0.2072   1.6451   2.1553

          k = 0.1250-0.0722 0.0438 (   670 PWs)   bands (ev):

   -12.7236 -12.5338  -1.2959   0.1211   1.9777   2.0054   2.6445   2.6642

          k = 0.1250-0.0722 0.1315 (   662 PWs)   bands (ev):

   -12.6697 -12.5911  -0.9249  -0.3443   1.9858   1.9973   2.6502   2.6584

          k = 0.3750 0.6495 0.0438 (   689 PWs)   bands (ev):

    -6.8811  -6.8171  -5.9641  -5.9379  -3.2667  -3.2058   5.2610   5.7375

          k = 0.3750 0.6495 0.1315 (   685 PWs)   bands (ev):

    -6.8609  -6.8342  -5.9588  -5.9479  -3.2495  -3.2243   5.4330   5.6369

          k = 0.3750-0.2165 0.0438 (   688 PWs)   bands (ev):

    -9.8328  -9.6796  -4.2619  -4.1701   0.3475   0.3783   2.1036   3.2394

          k = 0.3750-0.2165 0.1315 (   685 PWs)   bands (ev):

    -9.7890  -9.7255  -4.2354  -4.1974   0.3565   0.3693   2.4102   2.8780

     highest occupied level (ev):     5.7375

!    total energy              =     -45.88205048 Ry
     Harris-Foulkes estimate   =     -45.88205048 Ry
     estimated scf accuracy    <          3.6E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -14.76731706 Ry
     hartree contribution      =      15.13157721 Ry
     xc contribution           =     -14.42217116 Ry
     ewald contribution        =     -31.82413947 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       28.80
   0.00028162   0.00000000  -0.00000000           41.43        0.00       -0.00
   0.00000000   0.00028162   0.00000000            0.00       41.43        0.00
   0.00000000   0.00000000   0.00002403            0.00        0.00        3.53


     Writing output data file /benchmarks/tempdir/graphite.save/
 
     init_run     :     25.15s CPU     25.17s WALL (       2 calls)
     electrons    :      4.72s CPU      5.25s WALL (       8 calls)
     update_pot   :      0.30s CPU      0.32s WALL (       6 calls)
     forces       :      0.15s CPU      0.15s WALL (       8 calls)
     stress       :      0.52s CPU      0.54s WALL (       8 calls)

     Called by init_run:
     wfcinit      :      0.05s CPU      0.05s WALL (       2 calls)
     potinit      :     25.03s CPU     25.05s WALL (       2 calls)
     hinit0       :      0.06s CPU      0.06s WALL (       2 calls)

     Called by electrons:
     c_bands      :      2.91s CPU      3.16s WALL (      69 calls)
     sum_band     :      0.57s CPU      0.62s WALL (      69 calls)
     v_of_rho     :     26.18s CPU     26.35s WALL (      76 calls)
     newd         :      0.11s CPU      0.15s WALL (      76 calls)
     mix_rho      :      0.03s CPU      0.03s WALL (      69 calls)
     vdW_kernel   :     24.97s CPU     24.98s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      0.07s CPU      0.07s WALL (    1872 calls)
     cegterg      :      2.72s CPU      2.95s WALL (     828 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.01s WALL (     828 calls)
     addusdens    :      0.08s CPU      0.09s WALL (      69 calls)

     Called by *egterg:
     h_psi        :      2.01s CPU      2.18s WALL (    2848 calls)
     s_psi        :      0.09s CPU      0.09s WALL (    2848 calls)
     g_psi        :      0.01s CPU      0.02s WALL (    1996 calls)
     cdiaghg      :      0.35s CPU      0.38s WALL (    2740 calls)

     Called by h_psi:
     h_psi:calbec :      0.14s CPU      0.15s WALL (    2848 calls)
     vloc_psi     :      1.76s CPU      1.91s WALL (    2848 calls)
     add_vuspsi   :      0.09s CPU      0.10s WALL (    2848 calls)

     General routines
     calbec       :      0.20s CPU      0.22s WALL (    4156 calls)
     fft          :      0.66s CPU      0.72s WALL (    5195 calls)
     ffts         :      0.01s CPU      0.01s WALL (     145 calls)
     fftw         :      1.87s CPU      2.03s WALL (   45108 calls)
     interpolate  :      0.01s CPU      0.02s WALL (      76 calls)
 
     Parallel routines
     fft_scatt_xy :      0.35s CPU      0.38s WALL (   50448 calls)
     fft_scatt_yz :      0.98s CPU      1.06s WALL (   50448 calls)
 
     PWSCF        :     31.01s CPU     31.84s WALL

 
   This run was terminated on:  12:39:58  23Sep2019            

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