
     Program PWSCF v.6.2.2 starts on 14Aug2018 at 21:44:11 

     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     1 processors

     MPI processes distributed on     1 nodes
     Reading input from metaGGA1.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

     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         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/espresso/qe-6.3pre/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/espresso/qe-6.3pre/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:    11363 G-vectors     FFT dimensions: (  27,  27,  27)

     Estimated max dynamical RAM per process >      12.99 MB

     Initial potential from superposition of free atoms

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

     total cpu time spent up to now is        0.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations = 12.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     577.38006585 Ry
     Harris-Foulkes estimate   =    -686.23278142 Ry
     estimated scf accuracy    <    3128.47418050 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations = 17.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -80.87743656 Ry
     Harris-Foulkes estimate   =    -187.89199365 Ry
     estimated scf accuracy    <    1624.10949226 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -74.55110035 Ry
     Harris-Foulkes estimate   =     -90.63014674 Ry
     estimated scf accuracy    <     548.59601418 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        1.3 secs

     total energy              =     -60.86722683 Ry
     Harris-Foulkes estimate   =     -75.09081626 Ry
     estimated scf accuracy    <     336.89423950 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        1.5 secs

     total energy              =     -53.95771556 Ry
     Harris-Foulkes estimate   =     -61.05698045 Ry
     estimated scf accuracy    <     144.31458344 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        1.6 secs

     total energy              =     -54.30243197 Ry
     Harris-Foulkes estimate   =     -54.20234543 Ry
     estimated scf accuracy    <      43.21435677 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        1.7 secs

     total energy              =     -51.64872147 Ry
     Harris-Foulkes estimate   =     -54.31551936 Ry
     estimated scf accuracy    <      42.91763585 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        1.8 secs

     total energy              =     -51.92231243 Ry
     Harris-Foulkes estimate   =     -51.91947182 Ry
     estimated scf accuracy    <       0.56905470 Ry

     iteration #  9     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.59E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -51.93128743 Ry
     Harris-Foulkes estimate   =     -51.93202085 Ry
     estimated scf accuracy    <       0.91607814 Ry

     iteration # 10     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.59E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -51.94815692 Ry
     Harris-Foulkes estimate   =     -51.93341125 Ry
     estimated scf accuracy    <       0.32123071 Ry

     iteration # 11     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.46E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -51.94851849 Ry
     Harris-Foulkes estimate   =     -51.95108646 Ry
     estimated scf accuracy    <       0.01091165 Ry

     iteration # 12     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.96E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -51.94924919 Ry
     Harris-Foulkes estimate   =     -51.94938445 Ry
     estimated scf accuracy    <       0.00104552 Ry

     iteration # 13     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.75E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -51.94928909 Ry
     Harris-Foulkes estimate   =     -51.94933159 Ry
     estimated scf accuracy    <       0.00052087 Ry

     iteration # 14     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.37E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.5 secs

     total energy              =     -51.94929865 Ry
     Harris-Foulkes estimate   =     -51.94931231 Ry
     estimated scf accuracy    <       0.00013520 Ry

     iteration # 15     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.15E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.6 secs

     total energy              =     -51.94930640 Ry
     Harris-Foulkes estimate   =     -51.94930695 Ry
     estimated scf accuracy    <       0.00001091 Ry

     iteration # 16     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.96E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.8 secs

     total energy              =     -51.94930932 Ry
     Harris-Foulkes estimate   =     -51.94931006 Ry
     estimated scf accuracy    <       0.00000523 Ry

     iteration # 17     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.38E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.9 secs

     total energy              =     -51.94930963 Ry
     Harris-Foulkes estimate   =     -51.94930958 Ry
     estimated scf accuracy    <       0.00000109 Ry

     iteration # 18     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.95E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1365 PWs)   bands (ev):

   -16.0448 -10.0087  -9.5481  -7.9882  -4.9920  -4.1302  -3.5494  -2.6542
    -1.4007  -1.1577   0.4466

     highest occupied level (ev):     0.4466

!    total energy              =     -51.94930978 Ry
     Harris-Foulkes estimate   =     -51.94930980 Ry
     estimated scf accuracy    <       0.00000020 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -33.02947214 Ry
     hartree contribution      =      24.10267359 Ry
     xc contribution           =     -18.36778171 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 =     0.09772561    0.00996341   -0.03191877
     atom    2 type  1   force =     0.00977043   -0.00715480    0.00183865
     atom    3 type  1   force =    -0.01838457    0.01535063   -0.01860316
     atom    4 type  1   force =    -0.06653126    0.02284592    0.00468423
     atom    5 type  1   force =    -0.00012103    0.00809335    0.00195003
     atom    6 type  1   force =    -0.00260958   -0.01225653   -0.01480640
     atom    7 type  2   force =    -0.04213205   -0.08867555    0.11743489
     atom    8 type  2   force =    -0.01089249    0.09321529    0.00990800
     atom    9 type  2   force =     0.02726320   -0.02724806   -0.06138779
     atom   10 type  2   force =     0.00591173   -0.01413365   -0.00909968

     Total force =     0.234651     Total SCF correction =     0.000479


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P= -158.65
  -0.00096377  -0.00041942  -0.00008824       -141.77    -61.70    -12.98
  -0.00041942  -0.00093804  -0.00011036        -61.70   -137.99    -16.24
  -0.00008824  -0.00011036  -0.00133362        -12.98    -16.24   -196.18


     Writing output data file pwscf.save/
     Writing meta-gga kinetic term
 
     init_run     :      0.20s CPU      0.20s WALL (       1 calls)
     electrons    :      2.75s CPU      2.77s WALL (       1 calls)
     forces       :      0.02s CPU      0.02s WALL (       1 calls)
     stress       :      0.06s CPU      0.06s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.06s CPU      0.06s WALL (       1 calls)
     potinit      :      0.04s CPU      0.04s WALL (       1 calls)
     hinit0       :      0.09s CPU      0.09s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.74s CPU      1.75s WALL (      18 calls)
     sum_band     :      0.28s CPU      0.28s WALL (      18 calls)
     v_of_rho     :      0.60s CPU      0.60s WALL (      19 calls)
     mix_rho      :      0.15s CPU      0.15s WALL (      18 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.01s WALL (      37 calls)
     cegterg      :      1.74s CPU      1.75s WALL (      18 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      1.66s CPU      1.67s WALL (      79 calls)
     g_psi        :      0.01s CPU      0.01s WALL (      60 calls)
     cdiaghg      :      0.03s CPU      0.03s WALL (      78 calls)

     Called by h_psi:
     h_psi:pot    :      0.41s CPU      0.42s WALL (      79 calls)
     h_psi:calbec :      0.00s CPU      0.01s WALL (      79 calls)
     vloc_psi     :      0.41s CPU      0.41s WALL (      79 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      79 calls)
     h_psi_meta   :      1.24s CPU      1.24s WALL (      79 calls)

     General routines
     calbec       :      0.00s CPU      0.01s WALL (      84 calls)
     fft          :      0.07s CPU      0.06s WALL (     234 calls)
     ffts         :      0.01s CPU      0.01s WALL (      36 calls)
     fftw         :      1.70s CPU      1.70s WALL (    6489 calls)
     interpolate  :      0.00s CPU      0.00s WALL (      19 calls)
 
     Parallel routines
 
     PWSCF        :     3.08s CPU         3.11s WALL

 
   This run was terminated on:  21:44:15  14Aug2018            

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