
     Program PWSCF v.6.2.2 starts on 14Aug2018 at 21:44:15 

     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 metaGGA2.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

     Atomic positions and unit cell read from directory:
     /tmp/save/pwscf.save/
 

     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    177                11363    11363    1743
 


     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
     Exchange-correlation      =  SLA  PW   TPSS TPSS ( 1  4  0  0 0 1)

     celldm(1)=  64.000000  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=     6
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.3333333
        k(    2) = (   0.0000000   0.0000000   0.1000000), wk =   0.3333333
        k(    3) = (   0.0000000   0.0000000   0.2000000), wk =   0.3333333
        k(    4) = (   0.0000000   0.0000000   0.3000000), wk =   0.3333333
        k(    5) = (   0.0000000   0.0000000   0.4000000), wk =   0.3333333
        k(    6) = (   0.0000000   0.0000000   0.5000000), wk =   0.3333333

     Dense  grid:    11363 G-vectors     FFT dimensions: (  27,  27,  27)

     Estimated max dynamical RAM per process >       6.79 MB
     Reading meta-gga kinetic term

     The potential is recalculated from file :
     /tmp/save/pwscf.save/charge-density.dat

     Starting wfcs are   22 randomized atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  4.55E-09,  avg # of iterations =  8.2

     total cpu time spent up to now is        2.1 secs

     End of band structure calculation

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

   -16.0433 -10.0083  -9.5468  -7.9876  -4.9920  -4.1292  -3.5483  -2.6539
    -1.4000  -1.1568   0.4476

          k = 0.0000 0.0000 0.1000 (  1390 PWs)   bands (ev):

   -16.0416 -10.0280  -9.5478  -7.9872  -5.0210  -4.1826  -3.5678  -2.6744
    -1.4106  -1.1268   0.4302

          k = 0.0000 0.0000 0.2000 (  1414 PWs)   bands (ev):

   -16.0259 -10.0692  -9.5376  -7.9759  -5.0816  -4.3031  -3.5868  -2.7071
    -1.4173  -1.0469   0.4172

          k = 0.0000 0.0000 0.3000 (  1422 PWs)   bands (ev):

   -16.0017 -10.1139  -9.5185  -7.9563  -5.1415  -4.4384  -3.5927  -2.7418
    -1.4200  -0.9736   0.4424

          k = 0.0000 0.0000 0.4000 (  1430 PWs)   bands (ev):

   -15.9819 -10.1532  -9.5047  -7.9370  -5.1859  -4.5459  -3.5844  -2.7749
    -1.4150  -0.9325   0.4475

          k = 0.0000 0.0000 0.5000 (  1422 PWs)   bands (ev):

   -15.9726 -10.1680  -9.4967  -7.9249  -5.1983  -4.5802  -3.5752  -2.7812
    -1.4067  -0.9135   0.4591

     Writing output data file pwscf.save/
 
     init_run     :      0.12s CPU      0.12s WALL (       1 calls)
     electrons    :      1.82s CPU      1.83s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.03s CPU      0.04s WALL (       1 calls)
     hinit0       :      0.08s CPU      0.08s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.82s CPU      1.83s WALL (       1 calls)
     v_of_rho     :      0.03s CPU      0.03s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (       6 calls)
     cegterg      :      1.48s CPU      1.49s WALL (       6 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      1.65s CPU      1.67s WALL (      61 calls)
     g_psi        :      0.01s CPU      0.02s WALL (      49 calls)
     cdiaghg      :      0.04s CPU      0.03s WALL (      55 calls)

     Called by h_psi:
     h_psi:pot    :      0.42s CPU      0.42s WALL (      61 calls)
     h_psi:calbec :      0.01s CPU      0.01s WALL (      61 calls)
     vloc_psi     :      0.40s CPU      0.41s WALL (      61 calls)
     add_vuspsi   :      0.02s CPU      0.00s WALL (      61 calls)
     h_psi_meta   :      1.23s CPU      1.24s WALL (      61 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (      61 calls)
     fft          :      0.00s CPU      0.00s WALL (      12 calls)
     fftw         :      1.52s CPU      1.48s WALL (    5648 calls)
     interpolate  :      0.00s CPU      0.00s WALL (       1 calls)
     davcio       :      0.00s CPU      0.00s WALL (      12 calls)
 
     Parallel routines
 
     PWSCF        :     2.08s CPU         2.11s WALL

 
   This run was terminated on:  21:44:17  14Aug2018            

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