
     Program PWSCF v.6.2 (svn rev. 14012) starts on 26Nov2017 at 11:15:58 

     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

     Serial version
     Reading input from metaGGA.in

     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

     gamma-point specific algorithms are used

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         609     609    145                11363    11363    1365



     bravais-lattice index     =            1
     lattice parameter (alat)  =       8.0000  a.u.
     unit-cell volume          =     512.0000 (a.u.)^3
     number of atoms/cell      =           10
     number of atomic types    =            2
     number of electrons       =        22.00
     number of Kohn-Sham states=           11
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     120.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   TPSS TPSS ( 1  4  0  0 0 1)

     celldm(1)=   8.000000  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:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/H.tpss-mt.UPF
     MD5 check sum: 126d4c867e8dfb95b317e81eb842cc09
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1263 points,  0 beta functions with: 

     PseudoPot. # 2 for C  read from file:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/C.tpss-mt.UPF
     MD5 check sum: afa8afd3b77fc14b1decc40375b211d1
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1983 points,  1 beta functions with: 
                l(1) =   0

     atomic species   valence    mass     pseudopotential
        H              1.00     1.00783     H ( 1.00)
        C              4.00    12.00000     C ( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           H   tau(   1) = (  -0.3396188  -0.3072775   0.2952175  )
         2           H   tau(   2) = (  -0.3641150   0.3114112   0.1191170  )
         3           H   tau(   3) = (   0.2545363  -0.3380175  -0.1311087  )
         4           H   tau(   4) = (   0.3886387  -0.2037337   0.2366638  )
         5           H   tau(   5) = (   0.3060188   0.3298075   0.0415838  )
         6           H   tau(   6) = (   0.1176044   0.2002337  -0.3229712  )
         7           C   tau(   7) = (  -0.1518812  -0.1636275   0.1645763  )
         8           C   tau(   8) = (  -0.1701575   0.1457675   0.1031486  )
         9           C   tau(   9) = (   0.1935900  -0.1791975   0.0638284  )
        10           C   tau(  10) = (   0.1368550   0.1713513  -0.0621193  )

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

     Dense  grid:     5682 G-vectors     FFT dimensions: (  27,  27,  27)

     Estimated max dynamical RAM per process >       7.55 MB

     Initial potential from superposition of free atoms

     starting charge   21.99977, renormalised to   22.00000
     Starting wfc are   22 randomized atomic wfcs

     total cpu time spent up to now is        0.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations = 11.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     577.11937568 Ry
     Harris-Foulkes estimate   =    -686.20264837 Ry
     estimated scf accuracy    <    3126.44144926 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations = 16.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -80.26408038 Ry
     Harris-Foulkes estimate   =    -187.84202440 Ry
     estimated scf accuracy    <    1624.87728377 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -74.63730092 Ry
     Harris-Foulkes estimate   =     -90.65215674 Ry
     estimated scf accuracy    <     548.46559345 Ry

     iteration #  4     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        1.1 secs

     total energy              =     -60.46195899 Ry
     Harris-Foulkes estimate   =     -75.18093003 Ry
     estimated scf accuracy    <     338.00429547 Ry

     iteration #  5     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        1.2 secs

     total energy              =     -54.38394877 Ry
     Harris-Foulkes estimate   =     -60.67850726 Ry
     estimated scf accuracy    <     139.00987718 Ry

     iteration #  6     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        1.3 secs

     total energy              =     -53.61634121 Ry
     Harris-Foulkes estimate   =     -54.55527380 Ry
     estimated scf accuracy    <      48.72546576 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -51.74428912 Ry
     Harris-Foulkes estimate   =     -53.63859474 Ry
     estimated scf accuracy    <      32.00897718 Ry

     iteration #  8     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        1.5 secs

     total energy              =     -51.93500450 Ry
     Harris-Foulkes estimate   =     -51.92887086 Ry
     estimated scf accuracy    <       1.29927173 Ry

     iteration #  9     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.91E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -51.93670149 Ry
     Harris-Foulkes estimate   =     -51.94318506 Ry
     estimated scf accuracy    <       1.14817618 Ry

     iteration # 10     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.22E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -51.94445995 Ry
     Harris-Foulkes estimate   =     -51.93876013 Ry
     estimated scf accuracy    <       0.53662046 Ry

     iteration # 11     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.44E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -51.94867292 Ry
     Harris-Foulkes estimate   =     -51.94908430 Ry
     estimated scf accuracy    <       0.00314927 Ry

     iteration # 12     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -51.94921244 Ry
     Harris-Foulkes estimate   =     -51.94957571 Ry
     estimated scf accuracy    <       0.00119219 Ry

     iteration # 13     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.42E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -51.94931451 Ry
     Harris-Foulkes estimate   =     -51.94934731 Ry
     estimated scf accuracy    <       0.00034479 Ry

     iteration # 14     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.57E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -51.94929877 Ry
     Harris-Foulkes estimate   =     -51.94932589 Ry
     estimated scf accuracy    <       0.00017483 Ry

     iteration # 15     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.95E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -51.94930654 Ry
     Harris-Foulkes estimate   =     -51.94930973 Ry
     estimated scf accuracy    <       0.00002702 Ry

     iteration # 16     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.23E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.5 secs

     total energy              =     -51.94930924 Ry
     Harris-Foulkes estimate   =     -51.94930985 Ry
     estimated scf accuracy    <       0.00000784 Ry

     iteration # 17     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.56E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.6 secs

     total energy              =     -51.94930961 Ry
     Harris-Foulkes estimate   =     -51.94930969 Ry
     estimated scf accuracy    <       0.00000217 Ry

     iteration # 18     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.85E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   683 PWs)   bands (ev):

   -16.0429 -10.0078  -9.5471  -7.9876  -4.9919  -4.1292  -3.5483  -2.6532
    -1.3995  -1.1568   0.4476

     highest occupied level (ev):     0.4476

!    total energy              =     -51.94930973 Ry
     Harris-Foulkes estimate   =     -51.94930988 Ry
     estimated scf accuracy    <       0.00000042 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -33.02731531 Ry
     hartree contribution      =      24.10016602 Ry
     xc contribution           =     -18.36743090 Ry
     ewald contribution        =     -24.65472953 Ry

     convergence has been achieved in  18 iterations
     Writing meta-gga kinetic term

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

     atom    1 type  1   force =     0.09771324    0.00995396   -0.03191512
     atom    2 type  1   force =     0.00974317   -0.00714621    0.00185601
     atom    3 type  1   force =    -0.01838256    0.01531065   -0.01863742
     atom    4 type  1   force =    -0.06650947    0.02281475    0.00471503
     atom    5 type  1   force =    -0.00009419    0.00811889    0.00195081
     atom    6 type  1   force =    -0.00260808   -0.01224648   -0.01481936
     atom    7 type  2   force =    -0.04218386   -0.08874068    0.11745529
     atom    8 type  2   force =    -0.01095528    0.09333476    0.00993847
     atom    9 type  2   force =     0.02734241   -0.02729991   -0.06140273
     atom   10 type  2   force =     0.00593462   -0.01409973   -0.00914099

     Total force =     0.234751     Total SCF correction =     0.000930


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P= -158.85
  -0.00096438  -0.00041973  -0.00008856       -141.87    -61.74    -13.03
  -0.00041973  -0.00093871  -0.00011074        -61.74   -138.09    -16.29
  -0.00008856  -0.00011074  -0.00133646        -13.03    -16.29   -196.60


     Writing output data file pwscf.save
     Writing meta-gga kinetic term

     init_run     :      0.27s CPU      0.27s WALL (       1 calls)
     electrons    :      2.35s CPU      2.36s WALL (       1 calls)
     forces       :      0.04s CPU      0.04s WALL (       1 calls)
     stress       :      0.11s CPU      0.11s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.03s CPU      0.03s WALL (       1 calls)
     potinit      :      0.08s CPU      0.08s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.98s CPU      0.98s WALL (      18 calls)
     sum_band     :      0.16s CPU      0.16s WALL (      18 calls)
     v_of_rho     :      1.17s CPU      1.18s WALL (      19 calls)
     mix_rho      :      0.08s CPU      0.07s WALL (      18 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      37 calls)
     regterg      :      0.98s CPU      0.98s WALL (      18 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.94s CPU      0.94s WALL (      77 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      58 calls)
     rdiaghg      :      0.03s CPU      0.02s WALL (      76 calls)

     Called by h_psi:
     h_psi:pot    :      0.24s CPU      0.24s WALL (      77 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (      77 calls)
     vloc_psi     :      0.24s CPU      0.24s WALL (      77 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      77 calls)
     h_psi_meta   :      0.70s CPU      0.70s WALL (      77 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      82 calls)
     fft          :      0.04s CPU      0.07s WALL (     270 calls)
     fftw         :      0.94s CPU      0.96s WALL (    3554 calls)
     interpolate  :      0.00s CPU      0.00s WALL (      19 calls)


     PWSCF        :     2.83s CPU         2.85s WALL


   This run was terminated on:  11:16: 1  26Nov2017            

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