
     Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 21:48:22 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     1 processors
     Waiting for input...
     Reading input from standard input

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = VDW-DF ( 1  4  4  0 1 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

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     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)
     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:
     /scratch/scitas/nvarini/espresso_trunk_svn/pseudo/C.pbe-rrkjus.UPF
     MD5 check sum: 00fb224312de0c5b6853bd333518df6f
     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 


     vdW kernel table read from file vdW_kernel_table
     MD5 check sum: 34801d8d88692857d9273cf80ca8377c

     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,  45)

     Estimated max dynamical RAM per process >       7.49MB

     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 wfc are   16 randomized atomic wfcs

     total cpu time spent up to now is        0.7 secs

     per-process dynamical memory:    59.6 Mb

     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        0.9 secs

     total energy              =     -45.81465175 Ry
     Harris-Foulkes estimate   =     -46.06085411 Ry
     estimated scf accuracy    <       0.43947976 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        1.1 secs

     total energy              =     -45.88019625 Ry
     Harris-Foulkes estimate   =     -45.87894644 Ry
     estimated scf accuracy    <       0.00557567 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.48E-05,  avg # of iterations =  2.1

     total cpu time spent up to now is        1.2 secs

     total energy              =     -45.88102070 Ry
     Harris-Foulkes estimate   =     -45.88082160 Ry
     estimated scf accuracy    <       0.00041636 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        1.4 secs

     total energy              =     -45.88107357 Ry
     Harris-Foulkes estimate   =     -45.88107092 Ry
     estimated scf accuracy    <       0.00000287 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.79E-08,  avg # of iterations =  3.4

     total cpu time spent up to now is        1.6 secs

     total energy              =     -45.88107681 Ry
     Harris-Foulkes estimate   =     -45.88107685 Ry
     estimated scf accuracy    <       0.00000023 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-09,  avg # of iterations =  3.3

     total cpu time spent up to now is        1.8 secs

     total energy              =     -45.88107687 Ry
     Harris-Foulkes estimate   =     -45.88107695 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

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

   -11.5264 -11.2691  -0.0598   0.6944   0.7337   1.6562   1.7747   1.8021

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

   -11.4540 -11.3476   0.3857   0.7057   0.7231   1.0882   1.7821   1.7934

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

    -8.0011  -7.8096  -5.0823  -4.9390  -0.5105  -0.4385   3.9429   5.0426

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

    -7.9465  -7.8672  -5.0416  -4.9823  -0.4898  -0.4599   4.2595   4.7179

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

   -10.0763  -9.8437  -2.0914  -1.9926   0.2593   0.3192   1.6680   3.2327

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

   -10.0105  -9.9143  -2.0628  -2.0219   0.2764   0.3012   2.0797   2.7210

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

   -12.2633 -11.9936  -0.9538   0.8227   2.4753   2.5181   3.1444   3.1755

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

   -12.1875 -12.0760  -0.4937   0.2319   2.4878   2.5055   3.1535   3.1664

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

    -6.3965  -6.3031  -5.4649  -5.4278  -2.7781  -2.6882   5.6602   6.2663

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

    -6.3660  -6.3270  -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  -3.7808  -3.6460   0.8439   0.8919   2.4638   3.8973

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

    -9.3029  -9.2117  -3.7422  -3.6864   0.8579   0.8778   2.8479   3.4376

     highest occupied level (ev):     6.2663

!    total energy              =     -45.88107690 Ry
     Harris-Foulkes estimate   =     -45.88107690 Ry
     estimated scf accuracy    <          6.0E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -11.17962735 Ry
     hartree contribution      =      13.63781245 Ry
     xc contribution           =     -14.43012804 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=   34.79
   0.00028288   0.00000000   0.00000000         41.61      0.00      0.00
   0.00000000   0.00028288   0.00000000          0.00     41.61      0.00
   0.00000000   0.00000000   0.00014381          0.00      0.00     21.16


     BFGS Geometry Optimization

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

     enthalpy new            =     -45.8810768962 Ry

     new trust radius        =       0.0110475824 bohr
     new conv_thr            =       0.0000000100 Ry

     new unit-cell volume =    236.89792 a.u.^3 (    35.10465 Ang^3 )
     density =      2.27052 g/cm^3

CELL_PARAMETERS (alat=  4.64117000)
   1.000000000   0.000000000   0.000000000
  -0.500000000   0.866025404   0.000000000
   0.000000000   0.000000000   2.736202244

ATOMIC_POSITIONS (alat)
C       -0.000000000  -0.000000000   0.000000000
C        0.000000000   0.577350269   0.000000000
C        0.000000000   0.000000000   1.368101122
C        0.500000000   0.288675135   1.368101122



     Writing output data file graphite.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   16.05732, renormalised to   16.00000

     total cpu time spent up to now is       13.3 secs

     per-process dynamical memory:    62.9 Mb

     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       13.5 secs

     total energy              =     -45.88106127 Ry
     Harris-Foulkes estimate   =     -45.84930595 Ry
     estimated scf accuracy    <       0.00005278 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.30E-07,  avg # of iterations =  3.2

     total cpu time spent up to now is       13.7 secs

     total energy              =     -45.88120154 Ry
     Harris-Foulkes estimate   =     -45.88123086 Ry
     estimated scf accuracy    <       0.00007846 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.30E-07,  avg # of iterations =  1.9

     total cpu time spent up to now is       13.9 secs

     total energy              =     -45.88118949 Ry
     Harris-Foulkes estimate   =     -45.88120443 Ry
     estimated scf accuracy    <       0.00002215 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       14.0 secs

     total energy              =     -45.88119397 Ry
     Harris-Foulkes estimate   =     -45.88119451 Ry
     estimated scf accuracy    <       0.00000084 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.24E-09,  avg # of iterations =  2.4

     total cpu time spent up to now is       14.2 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   1.5981   1.7334   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   4.9922

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

    -7.9866  -7.9096  -5.0821  -5.0245  -0.5309  -0.5020   4.2231   4.6730

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

   -10.1143  -9.8882  -2.1314  -2.0356   0.2186   0.2766   1.6397   3.1763

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

   -10.0503  -9.9567  -2.1037  -2.0640   0.2352   0.2592   2.0443   2.6742

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

   -12.3008 -12.0384  -0.9812   0.7640   2.4343   2.4756   3.1032   3.1332

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

   -12.2270 -12.1185  -0.5289   0.1842   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  -2.7579   5.8545   6.1132

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

    -9.4034  -9.1894  -3.8203  -3.6894   0.8030   0.8494   2.4349   3.8425

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

    -9.3427  -9.2541  -3.7827  -3.7286   0.8166   0.8358   2.8123   3.3913

     highest occupied level (ev):     6.2231

!    total energy              =     -45.88119415 Ry
     Harris-Foulkes estimate   =     -45.88119416 Ry
     estimated scf accuracy    <          4.3E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -11.45935342 Ry
     hartree contribution      =      13.75323324 Ry
     xc contribution           =     -14.42945946 Ry
     ewald contribution        =     -33.74561452 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=   34.25
   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   0.00013278          0.00      0.00     19.53


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

     enthalpy old            =     -45.8810768962 Ry
     enthalpy new            =     -45.8811941549 Ry

     CASE: enthalpy_new < enthalpy_old


     WARNING: bfgs curvature condition failed, Theta= 0.866
     new trust radius        =       0.0165416641 bohr
     new conv_thr            =            1.0E-10 Ry

     new unit-cell volume =    238.17093 a.u.^3 (    35.29329 Ang^3 )
     density =      2.25839 g/cm^3

CELL_PARAMETERS (alat=  4.64117000)
   1.000000000   0.000000000   0.000000000
  -0.500000000   0.866025404   0.000000000
   0.000000000   0.000000000   2.750905610

ATOMIC_POSITIONS (alat)
C        0.000000000   0.000000000   0.000000000
C        0.000000000   0.577350269   0.000000000
C       -0.000000000   0.000000000   1.375452805
C        0.500000000   0.288675135   1.375452805



     Writing output data file graphite.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   16.08552, renormalised to   16.00000

     total cpu time spent up to now is       22.8 secs

     per-process dynamical memory:    62.9 Mb

     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       23.0 secs

     total energy              =     -45.88104752 Ry
     Harris-Foulkes estimate   =     -45.83188441 Ry
     estimated scf accuracy    <       0.00012108 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.57E-07,  avg # of iterations =  3.2

     total cpu time spent up to now is       23.3 secs

     total energy              =     -45.88136648 Ry
     Harris-Foulkes estimate   =     -45.88143354 Ry
     estimated scf accuracy    <       0.00017895 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.57E-07,  avg # of iterations =  1.9

     total cpu time spent up to now is       23.5 secs

     total energy              =     -45.88133922 Ry
     Harris-Foulkes estimate   =     -45.88137316 Ry
     estimated scf accuracy    <       0.00005029 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.14E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       23.7 secs

     total energy              =     -45.88134942 Ry
     Harris-Foulkes estimate   =     -45.88135059 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       23.9 secs

     total energy              =     -45.88134980 Ry
     Harris-Foulkes estimate   =     -45.88134980 Ry
     estimated scf accuracy    <          3.6E-09 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.26E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is       24.2 secs

     total energy              =     -45.88134980 Ry
     Harris-Foulkes estimate   =     -45.88134980 Ry
     estimated scf accuracy    <          3.4E-09 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.11E-11,  avg # of iterations =  1.8

     total cpu time spent up to now is       24.4 secs

     total energy              =     -45.88134980 Ry
     Harris-Foulkes estimate   =     -45.88134980 Ry
     estimated scf accuracy    <          7.5E-10 Ry

     iteration #  8     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.70E-12,  avg # of iterations =  2.6

     total cpu time spent up to now is       24.7 secs

     End of self-consistent calculation

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

   -11.6195 -11.3795  -0.1285   0.5934   0.6296   1.5126   1.6730   1.6981

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

   -11.5518 -11.4525   0.2985   0.6039   0.6198   0.9707   1.6798   1.6902

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

    -8.0964  -7.9182  -5.1794  -5.0463  -0.6102  -0.5439   3.8674   4.9179

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

    -8.0455  -7.9717  -5.1415  -5.0864  -0.5911  -0.5636   4.1693   4.6068

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

   -10.1702  -9.9534  -2.1901  -2.0986   0.1590   0.2142   1.5977   3.0932

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

   -10.1088 -10.0191  -2.1636  -2.1257   0.1748   0.1977   1.9919   2.6051

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

   -12.3561 -12.1043  -1.0219   0.6776   2.3743   2.4135   3.0428   3.0712

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

   -12.2852 -12.1810  -0.5809   0.1138   2.3857   2.4020   3.0512   3.0630

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

    -6.4946  -6.4078  -5.5665  -5.5318  -2.8771  -2.7938   5.5808   6.1594

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

    -6.4665  -6.4303  -5.5608  -5.5462  -2.8540  -2.8194   5.7992   6.0502

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

    -9.4596  -9.2545  -3.8782  -3.7531   0.7431   0.7872   2.3920   3.7617

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

    -9.4014  -9.3164  -3.8423  -3.7905   0.7560   0.7742   2.7595   3.3231

     highest occupied level (ev):     6.1594

!    total energy              =     -45.88134980 Ry
     Harris-Foulkes estimate   =     -45.88134980 Ry
     estimated scf accuracy    <          2.7E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -11.87916950 Ry
     hartree contribution      =      13.92654262 Ry
     xc contribution           =     -14.42838284 Ry
     ewald contribution        =     -33.50034009 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=   33.24
   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   0.00011282         -0.00     -0.00     16.60


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

     enthalpy old            =     -45.8811941549 Ry
     enthalpy new            =     -45.8813498039 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0247460969 bohr
     new conv_thr            =            1.0E-10 Ry

     new unit-cell volume =    240.08043 a.u.^3 (    35.57625 Ang^3 )
     density =      2.24042 g/cm^3

CELL_PARAMETERS (alat=  4.64117000)
   1.000000000   0.000000000   0.000000000
  -0.500000000   0.866025404   0.000000000
   0.000000000   0.000000000   2.772960660

ATOMIC_POSITIONS (alat)
C        0.000000000   0.000000000   0.000000000
C        0.000000000   0.577350269   0.000000000
C       -0.000000000   0.000000000   1.386480330
C        0.500000000   0.288675135   1.386480330



     Writing output data file graphite.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   16.12726, renormalised to   16.00000

     total cpu time spent up to now is       42.0 secs

     per-process dynamical memory:    63.1 Mb

     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       42.2 secs

     total energy              =     -45.88085270 Ry
     Harris-Foulkes estimate   =     -45.80369430 Ry
     estimated scf accuracy    <       0.00027426 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.71E-06,  avg # of iterations =  3.2

     total cpu time spent up to now is       42.5 secs

     total energy              =     -45.88157764 Ry
     Harris-Foulkes estimate   =     -45.88173101 Ry
     estimated scf accuracy    <       0.00040926 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.71E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       42.7 secs

     total energy              =     -45.88151549 Ry
     Harris-Foulkes estimate   =     -45.88159307 Ry
     estimated scf accuracy    <       0.00011508 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.19E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       42.9 secs

     total energy              =     -45.88153869 Ry
     Harris-Foulkes estimate   =     -45.88154106 Ry
     estimated scf accuracy    <       0.00000368 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.30E-08,  avg # of iterations =  2.4

     total cpu time spent up to now is       43.2 secs

     total energy              =     -45.88153952 Ry
     Harris-Foulkes estimate   =     -45.88153952 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.44E-10,  avg # of iterations =  1.9

     total cpu time spent up to now is       43.4 secs

     total energy              =     -45.88153951 Ry
     Harris-Foulkes estimate   =     -45.88153952 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.44E-10,  avg # of iterations =  2.6

     total cpu time spent up to now is       43.5 secs

     total energy              =     -45.88153951 Ry
     Harris-Foulkes estimate   =     -45.88153951 Ry
     estimated scf accuracy    <          6.2E-09 Ry

     iteration #  8     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.86E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       43.7 secs

     total energy              =     -45.88153951 Ry
     Harris-Foulkes estimate   =     -45.88153951 Ry
     estimated scf accuracy    <          4.3E-09 Ry

     iteration #  9     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.68E-11,  avg # of iterations =  2.7

     total cpu time spent up to now is       43.9 secs

     total energy              =     -45.88153951 Ry
     Harris-Foulkes estimate   =     -45.88153951 Ry
     estimated scf accuracy    <          3.1E-10 Ry

     iteration # 10     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.92E-12,  avg # of iterations =  1.7

     total cpu time spent up to now is       44.1 secs

     total energy              =     -45.88153951 Ry
     Harris-Foulkes estimate   =     -45.88153951 Ry
     estimated scf accuracy    <          1.4E-10 Ry

     iteration # 11     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.64E-13,  avg # of iterations =  2.2

     total cpu time spent up to now is       44.2 secs

     End of self-consistent calculation

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

   -11.7023 -11.4768  -0.1898   0.5041   0.5376   1.3867   1.5830   1.6064

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

   -11.6385 -11.5452   0.2212   0.5137   0.5285   0.8673   1.5894   1.5990

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

    -8.1810  -8.0140  -5.2654  -5.1409  -0.6986  -0.6369   3.8000   4.8079

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

    -8.1332  -8.0641  -5.2299  -5.1784  -0.6808  -0.6552   4.0893   4.5088

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

   -10.2537 -10.0502  -2.2775  -2.1922   0.0703   0.1215   1.5349   2.9707

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

   -10.1959 -10.1117  -2.2528  -2.2174   0.0850   0.1062   1.9141   2.5030

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

   -12.4385 -12.2018  -1.0827   0.5504   2.2849   2.3213   2.9530   2.9792

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

   -12.3717 -12.2737  -0.6582   0.0098   2.2955   2.3106   2.9607   2.9716

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

    -6.5815  -6.5003  -5.6562  -5.6236  -2.9648  -2.8871   5.5098   6.0646

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

    -6.5554  -6.5216  -5.6506  -5.6369  -2.9431  -2.9109   5.7170   5.9568

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

    -9.5434  -9.3509  -3.9644  -3.8476   0.6540   0.6947   2.3280   3.6427

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

    -9.4886  -9.4090  -3.9309  -3.8825   0.6659   0.6827   2.6811   3.2221

     highest occupied level (ev):     6.0646

!    total energy              =     -45.88153951 Ry
     Harris-Foulkes estimate   =     -45.88153951 Ry
     estimated scf accuracy    <          1.5E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -12.51030216 Ry
     hartree contribution      =      14.18807850 Ry
     xc contribution           =     -14.42687735 Ry
     ewald contribution        =     -33.13243849 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   0.00008595         -0.00     -0.00     12.64


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

     enthalpy old            =     -45.8813498039 Ry
     enthalpy new            =     -45.8815395135 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0369712351 bohr
     new conv_thr            =            1.0E-10 Ry

     new unit-cell volume =    242.94469 a.u.^3 (    36.00069 Ang^3 )
     density =      2.21401 g/cm^3

CELL_PARAMETERS (alat=  4.64117000)
   1.000000000   0.000000000   0.000000000
  -0.500000000   0.866025404   0.000000000
   0.000000000   0.000000000   2.806043234

ATOMIC_POSITIONS (alat)
C        0.000000000   0.000000000   0.000000000
C        0.000000000   0.577350269   0.000000000
C       -0.000000000   0.000000000   1.403021617
C        0.500000000   0.288675135   1.403021617



     Writing output data file graphite.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   16.18863, renormalised to   16.00000

     total cpu time spent up to now is       53.9 secs

     per-process dynamical memory:    63.5 Mb

     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       54.1 secs

     total energy              =     -45.88015613 Ry
     Harris-Foulkes estimate   =     -45.75684527 Ry
     estimated scf accuracy    <       0.00062781 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.92E-06,  avg # of iterations =  3.2

     total cpu time spent up to now is       54.3 secs

     total energy              =     -45.88181874 Ry
     Harris-Foulkes estimate   =     -45.88217353 Ry
     estimated scf accuracy    <       0.00094497 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.92E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       54.4 secs

     total energy              =     -45.88167604 Ry
     Harris-Foulkes estimate   =     -45.88185488 Ry
     estimated scf accuracy    <       0.00026543 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       54.6 secs

     total energy              =     -45.88172938 Ry
     Harris-Foulkes estimate   =     -45.88173393 Ry
     estimated scf accuracy    <       0.00000731 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.57E-08,  avg # of iterations =  2.5

     total cpu time spent up to now is       54.8 secs

     total energy              =     -45.88173096 Ry
     Harris-Foulkes estimate   =     -45.88173097 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.64E-10,  avg # of iterations =  2.3

     total cpu time spent up to now is       55.0 secs

     total energy              =     -45.88173097 Ry
     Harris-Foulkes estimate   =     -45.88173097 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is       55.2 secs

     total energy              =     -45.88173098 Ry
     Harris-Foulkes estimate   =     -45.88173098 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  8     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.19E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       55.4 secs

     total energy              =     -45.88173097 Ry
     Harris-Foulkes estimate   =     -45.88173098 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  9     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.50E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is       55.5 secs

     total energy              =     -45.88173097 Ry
     Harris-Foulkes estimate   =     -45.88173097 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       55.7 secs

     total energy              =     -45.88173097 Ry
     Harris-Foulkes estimate   =     -45.88173097 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       55.9 secs

     End of self-consistent calculation

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

   -11.8246 -11.6193  -0.2810   0.3725   0.4025   1.2033   1.4507   1.4715

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

   -11.7664 -11.6814   0.1072   0.3811   0.3943   0.7158   1.4564   1.4650

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

    -8.3059  -8.1544  -5.3924  -5.2798  -0.8287  -0.7735   3.6999   4.6470

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

    -8.2624  -8.1997  -5.3602  -5.3135  -0.8128  -0.7899   3.9712   4.3651

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

   -10.3770 -10.1919  -2.4064  -2.3295  -0.0605  -0.0146   1.4416   2.7922

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

   -10.3243 -10.2477  -2.3841  -2.3523  -0.0473  -0.0283   1.7992   2.3536

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

   -12.5604 -12.3447  -1.1732   0.3651   2.1532   2.1857   2.8207   2.8440

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

   -12.4993 -12.4100  -0.7721  -0.1423   2.1627   2.1761   2.8276   2.8372

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

    -6.7098  -6.6363  -5.7883  -5.7585  -3.0940  -3.0239   5.4043   5.9248

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

    -6.6863  -6.6558  -5.7828  -5.7704  -3.0745  -3.0454   5.5957   5.8197

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

    -9.6671  -9.4923  -4.0918  -3.9862   0.5226   0.5588   2.2328   3.4689

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

    -9.6173  -9.5449  -4.0614  -4.0177   0.5332   0.5482   2.5654   3.0743

     highest occupied level (ev):     5.9248

!    total energy              =     -45.88173097 Ry
     Harris-Foulkes estimate   =     -45.88173097 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -13.45977878 Ry
     hartree contribution      =      14.58341044 Ry
     xc contribution           =     -14.42475575 Ry
     ewald contribution        =     -32.58060689 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=   29.86
   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   0.00004809          0.00      0.00      7.07


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

     enthalpy old            =     -45.8815395135 Ry
     enthalpy new            =     -45.8817309735 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0466952875 bohr
     new conv_thr            =            1.0E-10 Ry

     new unit-cell volume =    246.58382 a.u.^3 (    36.53995 Ang^3 )
     density =      2.18133 g/cm^3

CELL_PARAMETERS (alat=  4.64117000)
   1.000000000   0.000000000   0.000000000
  -0.500000000   0.866025404   0.000000000
   0.000000000   0.000000000   2.848075587

ATOMIC_POSITIONS (alat)
C       -0.000000000   0.000000000   0.000000000
C        0.000000000   0.577350269   0.000000000
C       -0.000000000   0.000000000   1.424037794
C        0.500000000   0.288675135   1.424037794



     Writing output data file graphite.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   16.23613, renormalised to   16.00000

     total cpu time spent up to now is       66.6 secs

     per-process dynamical memory:    63.5 Mb

     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       66.8 secs

     total energy              =     -45.87923971 Ry
     Harris-Foulkes estimate   =     -45.71031348 Ry
     estimated scf accuracy    <       0.00103298 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.46E-06,  avg # of iterations =  3.2

     total cpu time spent up to now is       67.0 secs

     total energy              =     -45.88196832 Ry
     Harris-Foulkes estimate   =     -45.88255628 Ry
     estimated scf accuracy    <       0.00156005 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.46E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       67.2 secs

     total energy              =     -45.88173371 Ry
     Harris-Foulkes estimate   =     -45.88202832 Ry
     estimated scf accuracy    <       0.00043691 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.73E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       67.3 secs

     total energy              =     -45.88182136 Ry
     Harris-Foulkes estimate   =     -45.88182808 Ry
     estimated scf accuracy    <       0.00001066 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.66E-08,  avg # of iterations =  2.6

     total cpu time spent up to now is       67.5 secs

     total energy              =     -45.88182388 Ry
     Harris-Foulkes estimate   =     -45.88182388 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.37E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       67.7 secs

     total energy              =     -45.88182387 Ry
     Harris-Foulkes estimate   =     -45.88182389 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.65E-10,  avg # of iterations =  2.6

     total cpu time spent up to now is       67.9 secs

     total energy              =     -45.88182388 Ry
     Harris-Foulkes estimate   =     -45.88182389 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  8     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.09E-10,  avg # of iterations =  1.9

     total cpu time spent up to now is       68.1 secs

     total energy              =     -45.88182388 Ry
     Harris-Foulkes estimate   =     -45.88182388 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       68.3 secs

     total energy              =     -45.88182388 Ry
     Harris-Foulkes estimate   =     -45.88182388 Ry
     estimated scf accuracy    <          8.6E-10 Ry

     iteration # 10     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.40E-12,  avg # of iterations =  1.3

     total cpu time spent up to now is       68.4 secs

     total energy              =     -45.88182388 Ry
     Harris-Foulkes estimate   =     -45.88182388 Ry
     estimated scf accuracy    <          4.0E-10 Ry

     iteration # 11     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.53E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is       68.6 secs

     End of self-consistent calculation

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

   -11.9770 -11.7948  -0.3955   0.2095   0.2355   0.9793   1.2867   1.3047

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

   -11.9252 -11.8498  -0.0345   0.2169   0.2283   0.5296   1.2917   1.2992

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

    -8.4613  -8.3274  -5.5501  -5.4510  -0.9902  -0.9421   3.5744   4.4491

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

    -8.4228  -8.3674  -5.5217  -5.4807  -0.9763  -0.9563   3.8246   4.1880

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

   -10.5305 -10.3665  -2.5664  -2.4991  -0.2226  -0.1827   1.3246   2.5739

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

   -10.4837 -10.4158  -2.5469  -2.5190  -0.2111  -0.1946   1.6565   2.1697

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

   -12.7122 -12.5206  -1.2867   0.1389   1.9901   2.0182   2.6569   2.6768

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

   -12.6578 -12.5785  -0.9137  -0.3294   1.9982   2.0099   2.6628   2.6711

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

    -6.8691  -6.8045  -5.9517  -5.9253  -3.2544  -3.1929   5.2719   5.7513

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

    -6.8487  -6.8218  -5.9465  -5.9355  -3.2372  -3.2116   5.4450   5.6502

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

    -9.8213  -9.6665  -4.2499  -4.1572   0.3599   0.3910   2.1133   3.2562

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

    -9.7770  -9.7129  -4.2232  -4.1848   0.3690   0.3819   2.4216   2.8923

     highest occupied level (ev):     5.7513

!    total energy              =     -45.88182388 Ry
     Harris-Foulkes estimate   =     -45.88182388 Ry
     estimated scf accuracy    <          3.5E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -14.67080007 Ry
     hartree contribution      =      15.09077647 Ry
     xc contribution           =     -14.42227912 Ry
     ewald contribution        =     -31.87952115 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
   0.00027793  -0.00000000   0.00000000         40.89     -0.00      0.00
  -0.00000000   0.00027793   0.00000000         -0.00     40.89      0.00
   0.00000000   0.00000000   0.00000351          0.00      0.00      0.52


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

     enthalpy old            =     -45.8817309735 Ry
     enthalpy new            =     -45.8818238791 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0036532097 bohr
     new conv_thr            =            1.0E-10 Ry

     new unit-cell volume =    246.87065 a.u.^3 (    36.58246 Ang^3 )
     density =      2.17880 g/cm^3

CELL_PARAMETERS (alat=  4.64117000)
   1.000000000   0.000000000   0.000000000
  -0.500000000   0.866025404   0.000000000
   0.000000000   0.000000000   2.851388530

ATOMIC_POSITIONS (alat)
C       -0.000000000   0.000000000   0.000000000
C        0.000000000   0.577350269   0.000000000
C       -0.000000000   0.000000000   1.425694265
C        0.500000000   0.288675135   1.425694265



     Writing output data file graphite.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   16.01859, renormalised to   16.00000

     total cpu time spent up to now is       75.5 secs

     per-process dynamical memory:    63.5 Mb

     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 =  4.05E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       75.8 secs

     total energy              =     -45.88180845 Ry
     Harris-Foulkes estimate   =     -45.86827708 Ry
     estimated scf accuracy    <       0.00000657 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.10E-08,  avg # of iterations =  3.2

     total cpu time spent up to now is       76.0 secs

     total energy              =     -45.88182522 Ry
     Harris-Foulkes estimate   =     -45.88182883 Ry
     estimated scf accuracy    <       0.00000948 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.10E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       76.2 secs

     total energy              =     -45.88182384 Ry
     Harris-Foulkes estimate   =     -45.88182560 Ry
     estimated scf accuracy    <       0.00000258 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.62E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       76.4 secs

     total energy              =     -45.88182437 Ry
     Harris-Foulkes estimate   =     -45.88182443 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.91E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is       76.6 secs

     total energy              =     -45.88182439 Ry
     Harris-Foulkes estimate   =     -45.88182439 Ry
     estimated scf accuracy    <          5.4E-10 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.39E-12,  avg # of iterations =  2.4

     total cpu time spent up to now is       76.8 secs

     total energy              =     -45.88182439 Ry
     Harris-Foulkes estimate   =     -45.88182439 Ry
     estimated scf accuracy    <          2.1E-10 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.33E-12,  avg # of iterations =  2.8

     total cpu time spent up to now is       77.0 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   0.9621   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   4.4338

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

    -8.4353  -8.3804  -5.5342  -5.4936  -0.9890  -0.9692   3.8131   4.1743

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

   -10.5425 -10.3801  -2.5788  -2.5122  -0.2352  -0.1957   1.3154   2.5571

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

   -10.4961 -10.4289  -2.5595  -2.5319  -0.2238  -0.2075   1.6454   2.1554

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

   -12.7241 -12.5343  -1.2956   0.1215   1.9774   2.0052   2.6442   2.6639

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

   -12.6701 -12.5916  -0.9247  -0.3438   1.9855   1.9970   2.6500   2.6582

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

    -6.8815  -6.8175  -5.9644  -5.9382  -3.2669  -3.2060   5.2615   5.7379

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

    -6.8613  -6.8347  -5.9592  -5.9483  -3.2498  -3.2245   5.4332   5.6370

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

    -9.8333  -9.6799  -4.2623  -4.1704   0.3472   0.3780   2.1040   3.2398

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

    -9.7894  -9.7259  -4.2357  -4.1978   0.3562   0.3690   2.4104   2.8782

     highest occupied level (ev):     5.7379

!    total energy              =     -45.88182439 Ry
     Harris-Foulkes estimate   =     -45.88182439 Ry
     estimated scf accuracy    <          9.3E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -14.76646974 Ry
     hartree contribution      =      15.13100302 Ry
     xc contribution           =     -14.42209391 Ry
     ewald contribution        =     -31.82426376 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
   0.00027772  -0.00000000   0.00000000         40.85     -0.00      0.00
  -0.00000000   0.00027772  -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, force <  1.0E-03, cell <  5.0E-01)

     End of BFGS Geometry Optimization

     Final enthalpy =     -45.8818243937 Ry
Begin final coordinates
     new unit-cell volume =    246.87065 a.u.^3 (    36.58246 Ang^3 )
     density =      2.17880 g/cm^3

CELL_PARAMETERS (alat=  4.64117000)
   1.000000000   0.000000000   0.000000000
  -0.500000000   0.866025404   0.000000000
   0.000000000   0.000000000   2.851388530

ATOMIC_POSITIONS (alat)
C       -0.000000000   0.000000000   0.000000000
C        0.000000000   0.577350269   0.000000000
C       -0.000000000   0.000000000   1.425694265
C        0.500000000   0.288675135   1.425694265
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.
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         265     187     61                10017     5489    1143
 


     bravais-lattice index     =            4
     lattice parameter (alat)  =       4.6412  a.u.
     unit-cell volume          =     246.8706 (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)

     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   2.851389 )  

     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  0.350706 )  


     PseudoPot. # 1 for C  read from file:
     /scratch/scitas/nvarini/espresso_trunk_svn/pseudo/C.pbe-rrkjus.UPF
     MD5 check sum: 00fb224312de0c5b6853bd333518df6f
     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 


     vdW kernel table read from file vdW_kernel_table
     MD5 check sum: 34801d8d88692857d9273cf80ca8377c

     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   1.4256943  )
         4           C   tau(   4) = (   0.5000000   0.2886751   1.4256943  )

     number of k points=    12
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.1250000   0.2165064   0.0438383), wk =   0.1250000
        k(    2) = (   0.1250000   0.2165064   0.1315149), wk =   0.1250000
        k(    3) = (   0.1250000   0.5051815   0.0438383), wk =   0.2500000
        k(    4) = (   0.1250000   0.5051815   0.1315149), wk =   0.2500000
        k(    5) = (   0.1250000  -0.3608439   0.0438383), wk =   0.2500000
        k(    6) = (   0.1250000  -0.3608439   0.1315149), wk =   0.2500000
        k(    7) = (   0.1250000  -0.0721688   0.0438383), wk =   0.1250000
        k(    8) = (   0.1250000  -0.0721688   0.1315149), wk =   0.1250000
        k(    9) = (   0.3750000   0.6495191   0.0438383), wk =   0.1250000
        k(   10) = (   0.3750000   0.6495191   0.1315149), wk =   0.1250000
        k(   11) = (   0.3750000  -0.2165064   0.0438383), wk =   0.1250000
        k(   12) = (   0.3750000  -0.2165064   0.1315149), 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 >       7.75MB

     Initial potential from superposition of free atoms

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

     Writing output data file graphite.save

     total cpu time spent up to now is       87.8 secs

     per-process dynamical memory:    63.5 Mb

     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       88.2 secs

     total energy              =     -45.81444915 Ry
     Harris-Foulkes estimate   =     -46.06545135 Ry
     estimated scf accuracy    <       0.44604218 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       88.4 secs

     total energy              =     -45.88108982 Ry
     Harris-Foulkes estimate   =     -45.88000388 Ry
     estimated scf accuracy    <       0.00571697 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       88.6 secs

     total energy              =     -45.88199039 Ry
     Harris-Foulkes estimate   =     -45.88180009 Ry
     estimated scf accuracy    <       0.00038552 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       88.8 secs

     total energy              =     -45.88203594 Ry
     Harris-Foulkes estimate   =     -45.88203303 Ry
     estimated scf accuracy    <       0.00000396 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       89.0 secs

     total energy              =     -45.88203809 Ry
     Harris-Foulkes estimate   =     -45.88203808 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.05E-10,  avg # of iterations =  3.2

     total cpu time spent up to now is       89.3 secs

     total energy              =     -45.88203812 Ry
     Harris-Foulkes estimate   =     -45.88203815 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.71E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is       89.5 secs

     total energy              =     -45.88203814 Ry
     Harris-Foulkes estimate   =     -45.88203814 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     iteration #  8     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.19E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       89.8 secs

     End of self-consistent calculation

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

   -11.9885 -11.8080  -0.4047   0.1972   0.2229   0.9618   1.2743   1.2921

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

   -11.9371 -11.8624  -0.0460   0.2045   0.2158   0.5150   1.2793   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  -0.9689   3.8129   4.1741

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

   -10.5420 -10.3796  -2.5784  -2.5119  -0.2348  -0.1955   1.3151   2.5568

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

   -10.4956 -10.4284  -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  -1.2958   0.1211   1.9778   2.0054   2.6445   2.6642

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

   -12.6697 -12.5911  -0.9248  -0.3442   1.9859   1.9973   2.6503   2.6584

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

    -6.8811  -6.8171  -5.9640  -5.9379  -3.2666  -3.2058   5.2610   5.7376

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

    -6.8608  -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  -9.6795  -4.2619  -4.1701   0.3476   0.3783   2.1037   3.2395

          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   2.8781

     highest occupied level (ev):     5.7376

!    total energy              =     -45.88203814 Ry
     Harris-Foulkes estimate   =     -45.88203814 Ry
     estimated scf accuracy    <          3.7E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -14.76709623 Ry
     hartree contribution      =      15.13147866 Ry
     xc contribution           =     -14.42215682 Ry
     ewald contribution        =     -31.82426375 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 graphite.save
 
     init_run     :      0.47s CPU      0.48s WALL (       2 calls)
     electrons    :     13.79s CPU     13.98s WALL (       8 calls)
     update_pot   :      1.18s CPU      1.21s WALL (       6 calls)
     forces       :      0.46s CPU      0.46s WALL (       8 calls)
     stress       :      2.14s CPU      2.14s WALL (       8 calls)

     Called by init_run:
     wfcinit      :      0.14s CPU      0.14s WALL (       2 calls)
     potinit      :      0.15s CPU      0.16s WALL (       2 calls)

     Called by electrons:
     c_bands      :      7.65s CPU      7.76s WALL (      69 calls)
     sum_band     :      1.70s CPU      1.72s WALL (      69 calls)
     v_of_rho     :      4.54s CPU      4.56s WALL (      76 calls)
     newd         :      0.27s CPU      0.28s WALL (      76 calls)
     mix_rho      :      0.07s CPU      0.07s WALL (      69 calls)

     Called by c_bands:
     init_us_2    :      0.27s CPU      0.27s WALL (    1872 calls)
     cegterg      :      6.91s CPU      7.00s WALL (     828 calls)

     Called by sum_band:
     sum_band:bec :      0.01s CPU      0.00s WALL (     828 calls)
     addusdens    :      0.31s CPU      0.32s WALL (      69 calls)

     Called by *egterg:
     h_psi        :      5.71s CPU      5.78s WALL (    2850 calls)
     s_psi        :      0.30s CPU      0.28s WALL (    2850 calls)
     g_psi        :      0.05s CPU      0.06s WALL (    1998 calls)
     cdiaghg      :      0.35s CPU      0.36s WALL (    2742 calls)

     Called by h_psi:
     h_psi:pot    :      5.68s CPU      5.75s WALL (    2850 calls)
     h_psi:calbec :      0.28s CPU      0.28s WALL (    2850 calls)
     vloc_psi     :      5.12s CPU      5.18s WALL (    2850 calls)
     add_vuspsi   :      0.27s CPU      0.28s WALL (    2850 calls)

     General routines
     calbec       :      0.42s CPU      0.42s WALL (    4158 calls)
     fft          :      1.28s CPU      1.27s WALL (    5410 calls)
     ffts         :      0.03s CPU      0.02s WALL (     145 calls)
     fftw         :      5.24s CPU      5.30s WALL (   45054 calls)
     interpolate  :      0.08s CPU      0.07s WALL (     145 calls)
     davcio       :      0.00s CPU      0.00s WALL (      24 calls)
 
     Parallel routines
     fft_scatter  :      0.65s CPU      0.69s WALL (   50609 calls)
 
     PWSCF        :  0m20.40s CPU     1m36.40s WALL

 
   This run was terminated on:  21:49:59  18Feb2017            

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