
     Program PWSCF v.6.3 starts on  7Sep2018 at 16: 7:43 

     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     8 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       8
     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      = HF ( 5  0  0  0 0 0)
     EXX-fraction              =        1.00
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file H.pz-vbc.UPF: wavefunction(s)  1S renormalized

     gamma-point specific algorithms are used

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

     EXX: grid of k+q points same as grid of k-points
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         222     222     53                 7128     7128     886
     Max         224     224     56                 7136     7136     896
     Sum        1789    1789    437                57051    57051    7123
 


     bravais-lattice index     =            1
     lattice parameter (alat)  =      15.0000  a.u.
     unit-cell volume          =    3375.0000 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     100.0000  Ry
     cutoff for Fock operator  =      25.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = HF ( 5  0  0  0 0 0)
     EXX-fraction              =        1.00

     celldm(1)=  15.000000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

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


     PseudoPot. # 1 for H  read from file:
     /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/H.pz-vbc.UPF
     MD5 check sum: 214a6b95916d88b641f101a50f552131
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  131 points,  0 beta functions with: 

     PseudoPot. # 2 for C  read from file:
     /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/C.pz-vbc.UPF
     MD5 check sum: b3df27665907f6396c9b9f9dac2a9cb5
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  269 points,  1 beta functions with: 
                l(1) =   0

     atomic species   valence    mass     pseudopotential
        H              1.00     1.00800     H ( 1.00)
        C              4.00    12.01100     C ( 1.00)

     24 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           H   tau(   2) = (   0.0809828   0.0809828   0.0809828  )
         3           H   tau(   3) = (  -0.0809828  -0.0809828   0.0809828  )
         4           H   tau(   4) = (   0.0809828  -0.0809828  -0.0809828  )
         5           H   tau(   5) = (  -0.0809828   0.0809828  -0.0809828  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:    28526 G-vectors     FFT dimensions: (  48,  48,  48)

     Estimated max dynamical RAM per process >       3.40 MB

     Estimated total dynamical RAM >      27.24 MB

     Initial potential from superposition of free atoms

     starting charge    7.99987, renormalised to    8.00000

     negative rho (up, down):  7.168E-03 0.000E+00
     Starting wfcs are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  1.984E-03 0.000E+00

     total cpu time spent up to now is        0.1 secs

     total energy              =     -14.80764122 Ry
     Harris-Foulkes estimate   =     -15.15893099 Ry
     estimated scf accuracy    <       0.50881426 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.36E-03,  avg # of iterations =  2.0

     negative rho (up, down):  9.008E-04 0.000E+00

     total cpu time spent up to now is        0.1 secs

     total energy              =     -14.92065530 Ry
     Harris-Foulkes estimate   =     -15.02245358 Ry
     estimated scf accuracy    <       0.18429547 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.30E-03,  avg # of iterations =  2.0

     negative rho (up, down):  2.970E-06 0.000E+00

     total cpu time spent up to now is        0.1 secs

     total energy              =     -14.95999886 Ry
     Harris-Foulkes estimate   =     -14.96253460 Ry
     estimated scf accuracy    <       0.00468514 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.86E-05,  avg # of iterations =  2.0

     negative rho (up, down):  1.548E-05 0.000E+00

     total cpu time spent up to now is        0.1 secs

     total energy              =     -14.96124611 Ry
     Harris-Foulkes estimate   =     -14.96146648 Ry
     estimated scf accuracy    <       0.00045382 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.67E-06,  avg # of iterations =  1.0

     negative rho (up, down):  1.720E-07 0.000E+00

     total cpu time spent up to now is        0.1 secs

     total energy              =     -14.96127457 Ry
     Harris-Foulkes estimate   =     -14.96127965 Ry
     estimated scf accuracy    <       0.00001161 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.45E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -14.96127844 Ry
     Harris-Foulkes estimate   =     -14.96128083 Ry
     estimated scf accuracy    <       0.00000609 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.62E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -14.96127854 Ry
     Harris-Foulkes estimate   =     -14.96127885 Ry
     estimated scf accuracy    <       0.00000074 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.26E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -14.96127875 Ry
     Harris-Foulkes estimate   =     -14.96127876 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  9     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.78E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -14.96127875 Ry
     Harris-Foulkes estimate   =     -14.96127875 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 10     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -14.96127875 Ry
     Harris-Foulkes estimate   =     -14.96127875 Ry
     estimated scf accuracy    <          2.5E-09 Ry

     iteration # 11     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.09E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -14.96127875 Ry
     Harris-Foulkes estimate   =     -14.96127875 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     iteration # 12     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3562 PWs)   bands (ev):

   -15.3205  -7.7363  -7.7363  -7.7363

     highest occupied level (ev):    -7.7363

!    total energy              =     -14.96127875 Ry
     Harris-Foulkes estimate   =     -14.96127875 Ry
     estimated scf accuracy    <          9.7E-12 Ry

     convergence has been achieved in  12 iterations

     Using ACE for calculation of exact exchange

     EXX grid:     3562 G-vectors     FFT dimensions: (  24,  24,  24)

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-11,  avg # of iterations =  7.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.47221922 Ry
     Harris-Foulkes estimate   =     -15.47418562 Ry
     estimated scf accuracy    <       0.00216088 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.70E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.47247065 Ry
     Harris-Foulkes estimate   =     -15.47252418 Ry
     estimated scf accuracy    <       0.00005679 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.10E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.47248300 Ry
     Harris-Foulkes estimate   =     -15.47248711 Ry
     estimated scf accuracy    <       0.00000528 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.61E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.47248420 Ry
     Harris-Foulkes estimate   =     -15.47248424 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.32E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.47248420 Ry
     Harris-Foulkes estimate   =     -15.47248420 Ry
     estimated scf accuracy    <          3.6E-10 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.53E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3562 PWs)   bands (ev):

   -25.2265 -14.1905 -14.1905 -14.1905

     highest occupied level (ev):   -14.1905

!    total energy              =     -15.47248420 Ry
     Harris-Foulkes estimate   =     -15.47248420 Ry
     estimated scf accuracy    <          1.1E-12 Ry

     convergence has been achieved in   6 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.47665332 Ry
     Harris-Foulkes estimate   =     -15.47665332 Ry
     est. exchange err (dexx)  =       0.00416911 Ry
     - averaged Fock potential =      11.48312888 Ry
     + Fock energy (ACE)       =      -5.77735165 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.53E-12,  avg # of iterations =  6.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.47840463 Ry
     Harris-Foulkes estimate   =     -15.47877703 Ry
     estimated scf accuracy    <       0.00040923 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.12E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.47845043 Ry
     Harris-Foulkes estimate   =     -15.47845638 Ry
     estimated scf accuracy    <       0.00000621 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.77E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.47845169 Ry
     Harris-Foulkes estimate   =     -15.47845182 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.20E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.47845171 Ry
     Harris-Foulkes estimate   =     -15.47845172 Ry
     estimated scf accuracy    <          7.6E-09 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.44E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.47845171 Ry
     Harris-Foulkes estimate   =     -15.47845171 Ry
     estimated scf accuracy    <          8.6E-10 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.07E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3562 PWs)   bands (ev):

   -25.2022 -14.2194 -14.2194 -14.2194

     highest occupied level (ev):   -14.2194

!    total energy              =     -15.47845171 Ry
     Harris-Foulkes estimate   =     -15.47845171 Ry
     estimated scf accuracy    <          8.3E-12 Ry

     convergence has been achieved in   6 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.47928235 Ry
     Harris-Foulkes estimate   =     -15.47928235 Ry
     est. exchange err (dexx)  =       0.00083064 Ry
     - averaged Fock potential =      11.58166422 Ry
     + Fock energy (ACE)       =      -5.80514321 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.07E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.47967040 Ry
     Harris-Foulkes estimate   =     -15.47976095 Ry
     estimated scf accuracy    <       0.00009950 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.24E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.47968301 Ry
     Harris-Foulkes estimate   =     -15.47968469 Ry
     estimated scf accuracy    <       0.00000178 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.23E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.47968334 Ry
     Harris-Foulkes estimate   =     -15.47968340 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.14E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.47968336 Ry
     Harris-Foulkes estimate   =     -15.47968336 Ry
     estimated scf accuracy    <          5.0E-10 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.26E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3562 PWs)   bands (ev):

   -25.1940 -14.2382 -14.2382 -14.2382

     highest occupied level (ev):   -14.2382

!    total energy              =     -15.47968336 Ry
     Harris-Foulkes estimate   =     -15.47968336 Ry
     estimated scf accuracy    <          1.4E-11 Ry

     convergence has been achieved in   5 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.47988229 Ry
     Harris-Foulkes estimate   =     -15.47988229 Ry
     est. exchange err (dexx)  =       0.00019893 Ry
     - averaged Fock potential =      11.62197823 Ry
     + Fock energy (ACE)       =      -5.81703395 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.26E-12,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.47997849 Ry
     Harris-Foulkes estimate   =     -15.48000367 Ry
     estimated scf accuracy    <       0.00002766 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.46E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.47998271 Ry
     Harris-Foulkes estimate   =     -15.47998345 Ry
     estimated scf accuracy    <       0.00000081 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.01E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.47998291 Ry
     Harris-Foulkes estimate   =     -15.47998295 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.19E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.47998292 Ry
     Harris-Foulkes estimate   =     -15.47998292 Ry
     estimated scf accuracy    <          1.2E-10 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.55E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3562 PWs)   bands (ev):

   -25.1928 -14.2502 -14.2502 -14.2502

     highest occupied level (ev):   -14.2502

!    total energy              =     -15.47998292 Ry
     Harris-Foulkes estimate   =     -15.47998292 Ry
     estimated scf accuracy    <          4.2E-12 Ry

     convergence has been achieved in   5 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.48003443 Ry
     Harris-Foulkes estimate   =     -15.48003443 Ry
     est. exchange err (dexx)  =       0.00005152 Ry
     - averaged Fock potential =      11.63927563 Ry
     + Fock energy (ACE)       =      -5.82229319 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.55E-12,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.48005953 Ry
     Harris-Foulkes estimate   =     -15.48006687 Ry
     estimated scf accuracy    <       0.00000806 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.01E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.48006096 Ry
     Harris-Foulkes estimate   =     -15.48006125 Ry
     estimated scf accuracy    <       0.00000033 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.08E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.48006105 Ry
     Harris-Foulkes estimate   =     -15.48006106 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.46E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3562 PWs)   bands (ev):

   -25.1935 -14.2573 -14.2573 -14.2573

     highest occupied level (ev):   -14.2573

!    total energy              =     -15.48006105 Ry
     Harris-Foulkes estimate   =     -15.48006105 Ry
     estimated scf accuracy    <          3.3E-11 Ry

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.48007489 Ry
     Harris-Foulkes estimate   =     -15.48007489 Ry
     est. exchange err (dexx)  =       0.00001384 Ry
     - averaged Fock potential =      11.64697436 Ry
     + Fock energy (ACE)       =      -5.82469501 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.46E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.48008161 Ry
     Harris-Foulkes estimate   =     -15.48008375 Ry
     estimated scf accuracy    <       0.00000236 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.95E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.48008207 Ry
     Harris-Foulkes estimate   =     -15.48008217 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.45E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.48008210 Ry
     Harris-Foulkes estimate   =     -15.48008210 Ry
     estimated scf accuracy    <          5.6E-09 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.96E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3562 PWs)   bands (ev):

   -25.1944 -14.2614 -14.2614 -14.2614

     highest occupied level (ev):   -14.2614

!    total energy              =     -15.48008210 Ry
     Harris-Foulkes estimate   =     -15.48008210 Ry
     estimated scf accuracy    <          9.2E-12 Ry

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.48008588 Ry
     Harris-Foulkes estimate   =     -15.48008588 Ry
     est. exchange err (dexx)  =       0.00000377 Ry
     - averaged Fock potential =      11.65051401 Ry
     + Fock energy (ACE)       =      -5.82582278 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.96E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -15.48008770 Ry
     Harris-Foulkes estimate   =     -15.48008832 Ry
     estimated scf accuracy    <       0.00000069 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.56E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -15.48008784 Ry
     Harris-Foulkes estimate   =     -15.48008787 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.71E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -15.48008785 Ry
     Harris-Foulkes estimate   =     -15.48008785 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.89E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3562 PWs)   bands (ev):

   -25.1951 -14.2636 -14.2636 -14.2636

     highest occupied level (ev):   -14.2636

!    total energy              =     -15.48008785 Ry
     Harris-Foulkes estimate   =     -15.48008785 Ry
     estimated scf accuracy    <          2.6E-12 Ry

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.48008889 Ry
     Harris-Foulkes estimate   =     -15.48008889 Ry
     est. exchange err (dexx)  =       0.00000104 Ry
     - averaged Fock potential =      11.65218822 Ry
     + Fock energy (ACE)       =      -5.82636648 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.89E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -15.48008939 Ry
     Harris-Foulkes estimate   =     -15.48008957 Ry
     estimated scf accuracy    <       0.00000020 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.46E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -15.48008943 Ry
     Harris-Foulkes estimate   =     -15.48008944 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.45E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -15.48008943 Ry
     Harris-Foulkes estimate   =     -15.48008943 Ry
     estimated scf accuracy    <          4.1E-10 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.09E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3562 PWs)   bands (ev):

   -25.1956 -14.2648 -14.2648 -14.2648

     highest occupied level (ev):   -14.2648

!    total energy              =     -15.48008943 Ry
     Harris-Foulkes estimate   =     -15.48008943 Ry
     estimated scf accuracy    <          7.3E-13 Ry

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.48008972 Ry
     Harris-Foulkes estimate   =     -15.48008972 Ry
     est. exchange err (dexx)  =       0.00000029 Ry
     - averaged Fock potential =      11.65300064 Ry
     + Fock energy (ACE)       =      -5.82663445 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.09E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -15.48008986 Ry
     Harris-Foulkes estimate   =     -15.48008991 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.98E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -15.48008987 Ry
     Harris-Foulkes estimate   =     -15.48008987 Ry
     estimated scf accuracy    <          3.5E-09 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.31E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -15.48008987 Ry
     Harris-Foulkes estimate   =     -15.48008987 Ry
     estimated scf accuracy    <          1.1E-10 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3562 PWs)   bands (ev):

   -25.1958 -14.2655 -14.2655 -14.2655

     highest occupied level (ev):   -14.2655

!    total energy              =     -15.48008987 Ry
     Harris-Foulkes estimate   =     -15.48008987 Ry
     estimated scf accuracy    <          2.0E-13 Ry

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.48008995 Ry
     Harris-Foulkes estimate   =     -15.48008995 Ry
     est. exchange err (dexx)  =       0.00000008 Ry
     - averaged Fock potential =      11.65340323 Ry
     + Fock energy (ACE)       =      -5.82676886 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -15.48008999 Ry
     Harris-Foulkes estimate   =     -15.48009000 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.97E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -15.48008999 Ry
     Harris-Foulkes estimate   =     -15.48008999 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3562 PWs)   bands (ev):

   -25.1959 -14.2658 -14.2658 -14.2658

     highest occupied level (ev):   -14.2658

!    total energy              =     -15.48008999 Ry
     Harris-Foulkes estimate   =     -15.48008999 Ry
     estimated scf accuracy    <          3.0E-11 Ry

     convergence has been achieved in   3 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.48009001 Ry
     Harris-Foulkes estimate   =     -15.48009001 Ry
     est. exchange err (dexx)  =       0.00000002 Ry
     - averaged Fock potential =      11.65360456 Ry
     + Fock energy (ACE)       =      -5.82683573 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -15.48009002 Ry
     Harris-Foulkes estimate   =     -15.48009003 Ry
     estimated scf accuracy    <          4.2E-09 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.19E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -15.48009002 Ry
     Harris-Foulkes estimate   =     -15.48009002 Ry
     estimated scf accuracy    <          2.5E-10 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.18E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3562 PWs)   bands (ev):

   -25.1960 -14.2660 -14.2660 -14.2660

     highest occupied level (ev):   -14.2660

!    total energy              =     -15.48009002 Ry
     Harris-Foulkes estimate   =     -15.48009002 Ry
     estimated scf accuracy    <          8.2E-12 Ry

     convergence has been achieved in   3 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.48009003 Ry
     Harris-Foulkes estimate   =     -15.48009003 Ry
     est. exchange err (dexx)  =          6.1E-09 Ry
     - averaged Fock potential =      11.65370678 Ry
     + Fock energy (ACE)       =      -5.82687106 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.18E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -15.48009003 Ry
     Harris-Foulkes estimate   =     -15.48009003 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.39E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3562 PWs)   bands (ev):

   -25.1962 -14.2661 -14.2661 -14.2661

     highest occupied level (ev):   -14.2661

!    total energy              =     -15.48009003 Ry
     Harris-Foulkes estimate   =     -15.48009003 Ry
     estimated scf accuracy    <          6.7E-11 Ry

     convergence has been achieved in   2 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.48009004 Ry
     Harris-Foulkes estimate   =     -15.48009004 Ry
     est. exchange err (dexx)  =          1.6E-09 Ry
     - averaged Fock potential =      11.65376509 Ry
     + Fock energy (ACE)       =      -5.82689404 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.39E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -15.48009004 Ry
     Harris-Foulkes estimate   =     -15.48009004 Ry
     estimated scf accuracy    <          4.2E-10 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.28E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3562 PWs)   bands (ev):

   -25.1961 -14.2662 -14.2662 -14.2662

     highest occupied level (ev):   -14.2662

!    total energy              =     -15.48009004 Ry
     Harris-Foulkes estimate   =     -15.48009004 Ry
     estimated scf accuracy    <          2.8E-11 Ry

     convergence has been achieved in   2 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.48009004 Ry
     Harris-Foulkes estimate   =     -15.48009004 Ry
     est. exchange err (dexx)  =          4.4E-10 Ry
     - averaged Fock potential =      11.65379770 Ry
     + Fock energy (ACE)       =      -5.82690366 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.28E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -15.48009004 Ry
     Harris-Foulkes estimate   =     -15.48009004 Ry
     estimated scf accuracy    <          1.6E-10 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.03E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3562 PWs)   bands (ev):

   -25.1961 -14.2662 -14.2662 -14.2662

     highest occupied level (ev):   -14.2662

!    total energy              =     -15.48009004 Ry
     Harris-Foulkes estimate   =     -15.48009004 Ry
     estimated scf accuracy    <          1.3E-11 Ry

     convergence has been achieved in   2 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.48009004 Ry
     Harris-Foulkes estimate   =     -15.48009004 Ry
     est. exchange err (dexx)  =          1.2E-10 Ry
     - averaged Fock potential =      11.65381144 Ry
     + Fock energy (ACE)       =      -5.82690778 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.03E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3562 PWs)   bands (ev):

   -25.1961 -14.2662 -14.2662 -14.2662

     highest occupied level (ev):   -14.2662

!    total energy              =     -15.48009004 Ry
     Harris-Foulkes estimate   =     -15.48009004 Ry
     estimated scf accuracy    <          6.2E-11 Ry

     convergence has been achieved in   1 iterations

     Using ACE for calculation of exact exchange

!!   total energy              =     -15.48009004 Ry
     Harris-Foulkes estimate   =     -15.48009004 Ry
     est. exchange err (dexx)  =          8.7E-11 Ry
     - averaged Fock potential =      11.65381418 Ry
     + Fock energy (ACE)       =      -5.82690639 Ry

     EXX self-consistency reached

     Writing output data file CH4.save/
 
     init_run     :      0.02s CPU      0.03s WALL (       1 calls)
     electrons    :      0.40s CPU      0.40s WALL (      16 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)
     hinit0       :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.18s CPU      0.19s WALL (      67 calls)
     sum_band     :      0.07s CPU      0.07s WALL (      67 calls)
     v_of_rho     :      0.05s CPU      0.05s WALL (      69 calls)
     mix_rho      :      0.04s CPU      0.05s WALL (      67 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (     135 calls)
     regterg      :      0.17s CPU      0.18s WALL (      67 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.15s CPU      0.15s WALL (     226 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     158 calls)
     rdiaghg      :      0.02s CPU      0.01s WALL (     210 calls)

     Called by h_psi:
     h_psi:pot    :      0.14s CPU      0.15s WALL (     226 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (     226 calls)
     vloc_psi     :      0.14s CPU      0.14s WALL (     226 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     226 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (     498 calls)
     fft          :      0.04s CPU      0.06s WALL (     189 calls)
     ffts         :      0.02s CPU      0.02s WALL (      67 calls)
     fftw         :      0.14s CPU      0.14s WALL (    1042 calls)
     fftc         :      0.01s CPU      0.01s WALL (     256 calls)
     fftcw        :      0.00s CPU      0.01s WALL (     128 calls)
 
     Parallel routines
     fft_scatt_xy :      0.03s CPU      0.03s WALL (    1682 calls)
     fft_scatt_yz :      0.07s CPU      0.08s WALL (    1682 calls)

     EXX routines
     exx_grid     :      0.00s CPU      0.00s WALL (       1 calls)
     exxinit      :      0.00s CPU      0.01s WALL (      16 calls)
     vexx         :      0.02s CPU      0.02s WALL (      16 calls)
     matcalc      :      0.00s CPU      0.00s WALL (     272 calls)
     aceupdate    :      0.00s CPU      0.00s WALL (      16 calls)
     vexxace      :      0.00s CPU      0.01s WALL (     225 calls)
     aceinit      :      0.02s CPU      0.02s WALL (      16 calls)
 
     PWSCF        :      0.49s CPU      0.51s WALL

 
   This run was terminated on:  16: 7:44   7Sep2018            

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