
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:21:51 

     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 xdm.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
               file C.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s)  2P renormalized

     gamma-point specific algorithms are used

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         301     109     31                10915     2349     287



     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
     number of Kohn-Sham states=           12
     kinetic-energy cutoff     =      18.0000  Ry
     charge density cutoff     =     200.0000  Ry
     convergence threshold     =      1.0E-06
     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-n-kjpaw_psl.0.1.UPF
     MD5 check sum: c849119b86527ef673bbe9c4f1f1b6ab
     Pseudo is Projector augmented-wave + core cor, Zval =  4.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.2 svn rev. 9415
     Shape of augmentation charge: BESSEL
     Using radial grid of 1073 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


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

      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  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:     5458 G-vectors     FFT dimensions: (  24,  24,  60)

     Smooth grid:     1175 G-vectors     FFT dimensions: (  15,  15,  36)

     Estimated max dynamical RAM per process >      16.13 MB

     Check: negative/imaginary core charge=   -0.000011    0.000000

     Initial potential from superposition of free atoms

     starting charge   15.99983, renormalised to   16.00000
     Starting wfc are   16 randomized atomic wfcs

     total cpu time spent up to now is        0.8 secs

     per-process dynamical memory:     6.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    18.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -70.75704164 Ry
     Harris-Foulkes estimate   =     -70.93989429 Ry
     estimated scf accuracy    <       0.53772380 Ry

     iteration #  2     ecut=    18.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  3.36E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -70.74805348 Ry
     Harris-Foulkes estimate   =     -70.77695618 Ry
     estimated scf accuracy    <       0.08906430 Ry

     iteration #  3     ecut=    18.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  5.57E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -70.75435832 Ry
     Harris-Foulkes estimate   =     -70.75481712 Ry
     estimated scf accuracy    <       0.00241124 Ry

     iteration #  4     ecut=    18.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.51E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -70.75451783 Ry
     Harris-Foulkes estimate   =     -70.75453659 Ry
     estimated scf accuracy    <       0.00003810 Ry

     iteration #  5     ecut=    18.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.38E-07,  avg # of iterations =  9.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -70.74800271 Ry
     Harris-Foulkes estimate   =     -70.74800270 Ry
     estimated scf accuracy    <       0.00000142 Ry

     iteration #  6     ecut=    18.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  8.85E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   144 PWs)   bands (ev):

   -12.2285 -11.8060  -0.1530   1.9646   6.9306   6.9308   7.9258   7.9259
    12.2469  18.3083  18.3089  18.9456

     the Fermi energy is     8.1765 ev

* XDM dispersion
  a1 =     0.327500
  a2 (ang) =     2.767300
  a2 (bohr) =     5.229439

+ Volumes and moments
# All results in atomic units (Hartree,bohr)
# i        V             Vfree           M1             M2             M3
  1   3.502568E+01   3.899308E+01   3.018403E+00   3.883025E+01   7.140363E+02
  2   3.502049E+01   3.899308E+01   3.030460E+00   3.886994E+01   7.135453E+02
  3   3.502563E+01   3.899308E+01   3.018407E+00   3.883027E+01   7.140363E+02
  4   3.502045E+01   3.899308E+01   3.030458E+00   3.886995E+01   7.135455E+02

+ Dispersion coefficients
# All results in atomic units (Hartree,bohr).
# i   j      C6             C8             C10            Rc            Rvdw
  1   1   1.610110E+01   6.213980E+02   2.642713E+04   6.366253E+00   7.314387E+00
  2   1   1.613200E+01   6.216687E+02   2.640905E+04   6.362123E+00   7.313035E+00
  2   2   1.616302E+01   6.219408E+02   2.639101E+04   6.357991E+00   7.311681E+00
  3   1   1.610110E+01   6.213976E+02   2.642711E+04   6.366252E+00   7.314387E+00
  3   2   1.613200E+01   6.216683E+02   2.640903E+04   6.362122E+00   7.313034E+00
  3   3   1.610110E+01   6.213973E+02   2.642709E+04   6.366251E+00   7.314386E+00
  4   1   1.613198E+01   6.216684E+02   2.640905E+04   6.362125E+00   7.313035E+00
  4   2   1.616301E+01   6.219406E+02   2.639101E+04   6.357993E+00   7.311682E+00
  4   3   1.613198E+01   6.216681E+02   2.640902E+04   6.362123E+00   7.313035E+00
  4   4   1.616299E+01   6.219403E+02   2.639100E+04   6.357994E+00   7.311682E+00

+ van der Waals energies, forces and stresses (Ry,bohr)
  Evdw(total,Ry)   =  -3.716183718984E-02
  Evdw(C6,Ry)      =  -1.857210642031E-02
  Evdw(C8,Ry)      =  -1.079407675603E-02
  Evdw(C10,Ry)     =  -7.795654013498E-03
  Fvdw (001,Ry/bohr) =   1.076049070806E-09  -6.212572103516E-10   3.291686881384E-19
  Fvdw (002,Ry/bohr) =  -8.314764877448E-10   4.800531664470E-10   2.532041313819E-19
  Fvdw (003,Ry/bohr) =  -1.008475334422E-09   5.822434939593E-10  -2.284024869911E-20
  Fvdw (004,Ry/bohr) =   7.639027543856E-10  -4.410394545866E-10   1.524772114885E-20
  sigma_vdw (Ry/bohr**3) =  -1.671677721562E-04   3.653081822827E-11  -5.785477300904E-22  
                             3.653081822827E-11  -1.671677299741E-04   4.391983648057E-22  
                            -5.785477300904E-22   4.391983648057E-22  -1.954497818482E-04  
  sigma_vdw (GPa) =  -2.459122415321E+00   5.373867988812E-07  -8.510729508728E-18  
                      5.373867988812E-07  -2.459121794800E+00   6.460829917963E-18  
                     -8.510729508728E-18   6.460829917963E-18  -2.875165071671E+00  


!    total energy              =     -70.78516499 Ry
     Harris-Foulkes estimate   =     -70.78516477 Ry
     estimated scf accuracy    <       0.00000024 Ry

     total all-electron energy =      -301.841571 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -4.01450636 Ry
     hartree contribution      =      12.15494012 Ry
     xc contribution           =     -16.66361202 Ry
     ewald contribution        =     -35.87244982 Ry
     Dispersion XDM Correction =      -0.03716184 Ry
     one-center paw contrib.   =     -26.35889907 Ry
     smearing contrib. (-TS)   =       0.00652398 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =     0.00002657   -0.00001534    0.00000000
     atom    2 type  1   force =    -0.00002957    0.00001707    0.00000000
     atom    3 type  1   force =    -0.00002657    0.00001534    0.00000000
     atom    4 type  1   force =     0.00002957   -0.00001707    0.00000000

     Total force =     0.000065     Total SCF correction =     0.000080
     SCF correction compared to forces is large: reduce conv_thr to get better values


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P= -2730.14
  -0.01813132  -0.00000035   0.00000000      -2667.21     -0.05      0.00
  -0.00000035  -0.01813172   0.00000000         -0.05  -2667.27      0.00
   0.00000000   0.00000000  -0.01941434          0.00      0.00  -2855.95


     Writing output data file pwscf.save

     init_run     :      0.55s CPU      0.58s WALL (       1 calls)
     electrons    :      5.18s CPU      5.22s WALL (       1 calls)
     forces       :      0.12s CPU      0.12s WALL (       1 calls)
     stress       :      0.20s CPU      0.20s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.29s CPU      0.31s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.04s CPU      0.04s WALL (       6 calls)
     sum_band     :      0.10s CPU      0.10s WALL (       6 calls)
     v_of_rho     :      0.22s CPU      0.22s WALL (       7 calls)
     newd         :      0.04s CPU      0.05s WALL (       7 calls)
     PAW_pot      :      1.72s CPU      1.75s WALL (       7 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (       6 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      13 calls)
     regterg      :      0.04s CPU      0.04s WALL (       6 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (       6 calls)
     addusdens    :      0.04s CPU      0.04s WALL (       6 calls)

     Called by *egterg:
     h_psi        :      0.03s CPU      0.03s WALL (      26 calls)
     s_psi        :      0.00s CPU      0.00s WALL (      26 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      19 calls)
     rdiaghg      :      0.00s CPU      0.01s WALL (      25 calls)

     Called by h_psi:
     h_psi:pot    :      0.03s CPU      0.03s WALL (      26 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (      26 calls)
     vloc_psi     :      0.03s CPU      0.02s WALL (      26 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      26 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (      37 calls)
     fft          :      0.15s CPU      0.16s WALL (     171 calls)
     ffts         :      0.00s CPU      0.00s WALL (      19 calls)
     fftw         :      0.03s CPU      0.03s WALL (     350 calls)
     interpolate  :      0.02s CPU      0.02s WALL (      19 calls)


     PWSCF        :     6.28s CPU         6.36s WALL


   This run was terminated on:  10:21:57  12Jul2017            

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