
     Program PWSCF     v.4.0 starts ...
     Today is 28Apr2008 at 16:20:15 

     For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW

     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



     bravais-lattice index     =            1
     lattice parameter (a_0)   =       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 (1476)

     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 a_0)
               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/a_0)
               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 Hmeta.tm.UPF
     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 C.meta.tm.UPF
     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!

   Cartesian axes

     site n.     atom                  positions (a_0 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/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     G cutoff =  194.5367  (   5682 G-vectors)     FFT grid: ( 30, 30, 30)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.11 Mb     (    683,  11)
        NL pseudopotentials             0.04 Mb     (    683,   4)
        Each V/rho on FFT grid          0.41 Mb     (  27000)
        Each G-vector array             0.04 Mb     (   5682)
        G-vector shells                 0.00 Mb     (    164)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.23 Mb     (    683,  44)
        Each subspace H/S matrix        0.01 Mb     (     44,  44)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      4,  11)
        Arrays for rho mixing           3.30 Mb     (  27000,   8)

     Initial potential from superposition of free atoms

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

     total cpu time spent up to now is      0.28 secs

     per-process dynamical memory:     8.2 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
     Warning: cannot save meta-gga kinetic terms: not implemented.

     total cpu time spent up to now is      0.45 secs

     total energy              =   -51.78293803 Ry
     Harris-Foulkes estimate   =   -51.88409720 Ry
     estimated scf accuracy    <     3.10433795 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0
     Warning: cannot save meta-gga kinetic terms: not implemented.

     total cpu time spent up to now is      0.59 secs

     total energy              =   -51.91358442 Ry
     Harris-Foulkes estimate   =   -51.93181256 Ry
     estimated scf accuracy    <     0.30910947 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-03,  avg # of iterations =  2.0
     Warning: cannot save meta-gga kinetic terms: not implemented.

     total cpu time spent up to now is      0.77 secs

     total energy              =   -51.94351458 Ry
     Harris-Foulkes estimate   =   -51.95251081 Ry
     estimated scf accuracy    <     0.03877186 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.76E-04,  avg # of iterations =  2.0
     Warning: cannot save meta-gga kinetic terms: not implemented.

     total cpu time spent up to now is      0.93 secs

     total energy              =   -51.94877237 Ry
     Harris-Foulkes estimate   =   -51.94892150 Ry
     estimated scf accuracy    <     0.00074292 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.38E-06,  avg # of iterations =  3.0
     Warning: cannot save meta-gga kinetic terms: not implemented.

     total cpu time spent up to now is      1.10 secs

     total energy              =   -51.94895420 Ry
     Harris-Foulkes estimate   =   -51.94897149 Ry
     estimated scf accuracy    <     0.00014188 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.45E-07,  avg # of iterations =  3.0
     Warning: cannot save meta-gga kinetic terms: not implemented.

     total cpu time spent up to now is      1.28 secs

     total energy              =   -51.94896459 Ry
     Harris-Foulkes estimate   =   -51.94899356 Ry
     estimated scf accuracy    <     0.00011748 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.34E-07,  avg # of iterations =  3.0
     Warning: cannot save meta-gga kinetic terms: not implemented.

     total cpu time spent up to now is      1.44 secs

     total energy              =   -51.94897431 Ry
     Harris-Foulkes estimate   =   -51.94897510 Ry
     estimated scf accuracy    <     0.00000427 Ry

     iteration #  8     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.94E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.60 secs

     End of self-consistent calculation

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

   -16.0447 -10.0090  -9.5472  -7.9890  -4.9924  -4.1286  -3.5507  -2.6531
    -1.4013  -1.1572   0.4485

!    total energy              =   -51.94897533 Ry
     Harris-Foulkes estimate   =   -51.94897541 Ry
     estimated scf accuracy    <     0.00000041 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -33.02744095 Ry
     hartree contribution      =    24.10031526 Ry
     xc contribution           =   -18.36712010 Ry
     ewald contribution        =   -24.65472953 Ry

     convergence has been achieved in   8 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.09757634    0.00963712   -0.03184016
     atom   2 type  1   force =     0.00962257   -0.00778389    0.00125317
     atom   3 type  1   force =    -0.01775239    0.01459015   -0.01889584
     atom   4 type  1   force =    -0.06653927    0.02241435    0.00418652
     atom   5 type  1   force =    -0.00016651    0.00780717    0.00203376
     atom   6 type  1   force =    -0.00360629   -0.01354863   -0.01506266
     atom   7 type  2   force =    -0.04067759   -0.08625650    0.11665125
     atom   8 type  2   force =    -0.01252152    0.09556040    0.01173775
     atom   9 type  2   force =     0.02552645   -0.02973626   -0.05883797
     atom  10 type  2   force =     0.00853821   -0.01268391   -0.01122582

     Total force =     0.233645     Total SCF correction =     0.000605


     entering subroutine stress ...

     Message from routine stress:
     Meta-GGA and stress not implemented

     Writing output data file pwscf.save
     Warning: cannot save meta-gga kinetic terms: not implemented.
 
     PWSCF        :     1.65s CPU time,    2.17s wall time

     init_run     :     0.26s CPU
     electrons    :     1.32s CPU
     forces       :     0.02s CPU
     stress       :     0.00s CPU

     Called by init_run:
     wfcinit      :     0.05s CPU
     potinit      :     0.07s CPU

     Called by electrons:
     c_bands      :     0.61s CPU (       8 calls,   0.076 s avg)
     sum_band     :     0.14s CPU (       8 calls,   0.017 s avg)
     v_of_rho     :     0.57s CPU (       9 calls,   0.064 s avg)
     mix_rho      :     0.03s CPU (       8 calls,   0.004 s avg)

     Called by c_bands:
     init_us_2    :     0.00s CPU (      17 calls,   0.000 s avg)
     regterg      :     0.61s CPU (       8 calls,   0.076 s avg)

     Called by *egterg:
     h_psi        :     0.63s CPU (      28 calls,   0.023 s avg)
     g_psi        :     0.00s CPU (      19 calls,   0.000 s avg)
     rdiaghg      :     0.01s CPU (      27 calls,   0.001 s avg)

     Called by h_psi:
     add_vuspsi   :     0.00s CPU (      28 calls,   0.000 s avg)
     h_psi_meta   :     0.47s CPU (      28 calls,   0.017 s avg)

     General routines
     calbec       :     0.00s CPU (      32 calls,   0.000 s avg)
     cft3         :     0.10s CPU (     108 calls,   0.001 s avg)
     cft3s        :     0.66s CPU (    1312 calls,   0.001 s avg)
     interpolate  :     0.00s CPU (       9 calls,   0.000 s avg)
     davcio       :     0.00s CPU (       8 calls,   0.000 s avg)
 
