
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:20:16 

     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);
          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 vdw-ts.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         265     265     61                 9267     9267    1141



     bravais-lattice index     =            4
     lattice parameter (alat)  =       4.6600  a.u.
     unit-cell volume          =     227.8567 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            1
     number of electrons       =        16.00 (up:   8.00, down:   8.00)
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      45.0000  Ry
     charge density cutoff     =     180.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.5000
     number of iterations used =           20  plain     mixing
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)

     celldm(1)=   4.660000  celldm(2)=   0.000000  celldm(3)=   2.600000
     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) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   2.600000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.577350 -0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = (  0.000000 -0.000000  0.384615 )  


     PseudoPot. # 1 for C  read from file:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/C.pbe-mt_gipaw.UPF
     MD5 check sum: 5ac2f21f2c440b14befe521540822c15
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1073 points,  1 beta functions with: 
                l(1) =   0

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

     Starting magnetic structure 
     atomic species   magnetization
        C            0.000

      8 Sym. Ops., with inversion, found ( 4 have fractional translation)



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (  -0.5000000   0.8660254   1.9500000  )
         2           C   tau(   2) = (   0.5000050   0.2886722   1.9500000  )
         3           C   tau(   3) = (  -0.5000000   0.8660254   0.6500000  )
         4           C   tau(   4) = (  -0.0000050   0.5773532   0.6500000  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000

     Dense  grid:     4634 G-vectors     FFT dimensions: (  20,  20,  54)

     Estimated max dynamical RAM per process >       9.89 MB
     Generating pointlists ...
     new r_m :   0.2382 (alat units)  1.1098 (a.u.) for type    1

   TS-vdW initialization
   ---------------------

   Determining TS-vdW damping function parameters...
     ddamp = 20.000000
     sR =  0.940000
   Initializing species #   1 with atomic symbol C  
     Radial grid parameter: NrgpA is  1073.
     Radial grid parameter: gfctrA is  0.000152.
     Radial grid parameter: dxA is  0.012500.
     The number of valence electrons, eref, is         3.499999999998508.
     The reference free atom volume, vref, is        24.844374096763804 bohr^3.
     Determining intial radial grid cutoff...
     An acceptable radial grid cutoff was determined by retaining  853 of 1073 radial grid points.
     The magnitude of the atomic pseudo-density at the radial grid cutoff is  1.954562E-06.
     Using this radial grid cutoff value of         6.412444341510000 au:
     The free atom volume computed with this cutoff is        24.632690833739371 bohr^3 with an error of  0.852%.
     Linear grid spacing was computed as:         0.007412444341510 bohr.
     The free atom static dipole polarizability is     12.000000 bohr^3.
     The free atom homonuclear C6 coefficient is     46.600000 Hartree bohr^6.
     The free atom vdW radius is      3.590000 bohr.

     Initial potential from superposition of free atoms

     starting charge   13.99999, renormalised to   16.00000
     Starting wfc are   32 randomized atomic wfcs

     total cpu time spent up to now is        0.5 secs

     per-process dynamical memory:     5.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    45.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -44.61298655 Ry
     Harris-Foulkes estimate   =     -44.69257009 Ry
     estimated scf accuracy    <       0.34189431 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration #  2     ecut=    45.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.14E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -44.61314810 Ry
     Harris-Foulkes estimate   =     -44.62162289 Ry
     estimated scf accuracy    <       0.06373724 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #  3     ecut=    45.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  3.98E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -44.61798822 Ry
     Harris-Foulkes estimate   =     -44.61955237 Ry
     estimated scf accuracy    <       0.00226117 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #  4     ecut=    45.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.41E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -44.61807377 Ry
     Harris-Foulkes estimate   =     -44.61801045 Ry
     estimated scf accuracy    <       0.00054800 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #  5     ecut=    45.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  3.42E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -44.61814656 Ry
     Harris-Foulkes estimate   =     -44.61813765 Ry
     estimated scf accuracy    <       0.00000058 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #  6     ecut=    45.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  3.60E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -44.61814753 Ry
     Harris-Foulkes estimate   =     -44.61814963 Ry
     estimated scf accuracy    <       0.00000018 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #  7     ecut=    45.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.15E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -44.61814758 Ry
     Harris-Foulkes estimate   =     -44.61815020 Ry
     estimated scf accuracy    <       0.00000005 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #  8     ecut=    45.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  3.09E-10,  avg # of iterations =  3.0

     Magnetic moment per site:
     atom:    1    charge:    1.7975    magn:    0.0000    constr:    0.0000
     atom:    2    charge:    1.7974    magn:   -0.0000    constr:    0.0000
     atom:    3    charge:    1.7976    magn:    0.0000    constr:    0.0000
     atom:    4    charge:    1.7974    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is        2.3 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000 (   571 PWs)   bands (ev):

   -11.6579 -11.1807  -1.0803   1.6094   5.2555   5.2558   5.2897   5.2901

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000 (   571 PWs)   bands (ev):

   -11.6579 -11.1807  -1.0803   1.6094   5.2555   5.2558   5.2897   5.2901

     highest occupied level (ev):     5.2901

!    total energy              =     -44.61814760 Ry
     Harris-Foulkes estimate   =     -44.61814826 Ry
     estimated scf accuracy    <          6.5E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -7.24783488 Ry
     hartree contribution      =      12.89559751 Ry
     xc contribution           =     -14.35235419 Ry
     ewald contribution        =     -35.87244955 Ry
     Dispersion T-S Correction =      -0.04110649 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =    -0.00147138    0.00084950    0.00000000
     atom    2 type  1   force =     0.00137998   -0.00079673    0.00000000
     atom    3 type  1   force =     0.00147138   -0.00084950   -0.00000000
     atom    4 type  1   force =    -0.00137998    0.00079673    0.00000000

     Total force =     0.003294     Total SCF correction =     0.000014


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  188.77
   0.00126381  -0.00001279   0.00000000        185.91     -1.88      0.00
  -0.00001279   0.00124904   0.00000000         -1.88    183.74      0.00
   0.00000000   0.00000000   0.00133683          0.00      0.00    196.65


     Writing output data file pwscf.save

     init_run     :      0.42s CPU      0.42s WALL (       1 calls)
     electrons    :      1.84s CPU      1.84s WALL (       1 calls)
     forces       :      0.04s CPU      0.03s WALL (       1 calls)
     stress       :      0.07s CPU      0.07s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.04s CPU      0.03s WALL (       1 calls)
     potinit      :      0.20s CPU      0.20s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.16s CPU      0.15s WALL (       8 calls)
     sum_band     :      0.05s CPU      0.04s WALL (       8 calls)
     v_of_rho     :      1.80s CPU      1.80s WALL (       9 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      38 calls)
     regterg      :      0.16s CPU      0.15s WALL (      16 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.15s CPU      0.14s WALL (      52 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      34 calls)
     rdiaghg      :      0.00s CPU      0.01s WALL (      50 calls)

     Called by h_psi:
     h_psi:pot    :      0.15s CPU      0.14s WALL (      52 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (      52 calls)
     vloc_psi     :      0.14s CPU      0.14s WALL (      52 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      52 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      62 calls)
     fft          :      0.12s CPU      0.11s WALL (     198 calls)
     fftw         :      0.14s CPU      0.14s WALL (     482 calls)


     PWSCF        :     2.46s CPU         2.46s WALL


   This run was terminated on:  10:20:18  12Jul2017            

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