
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 4:17 

     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 cluster4.in
Warning: card &IONS ignored
Warning: card / ignored

     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 N.pbe-kjpaw.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        1369    1369    349                38401    38401    4801



     bravais-lattice index     =            1
     lattice parameter (alat)  =      12.0000  a.u.
     unit-cell volume          =    1728.0000 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     120.0000  Ry
     convergence threshold     =      1.0E-07
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)

     celldm(1)=  12.000000  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  N read from file:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/N.pbe-kjpaw.UPF
     MD5 check sum: 784def1e20c8513c628b118ec611e520
     Pseudo is Projector augmented-wave + core cor, Zval =  5.0
     Generated using "atomic" code by A. Dal Corso  (Quantum ESPRESSO distribution)
     Shape of augmentation charge: BESSEL
     Using radial grid of 1085 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for  H read from file:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/H.pbe-kjpaw.UPF
     MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
     Pseudo is Projector augmented-wave, Zval =  1.0
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Shape of augmentation charge: PSQ
     Using radial grid of  929 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   0
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        N              5.00     1.00000      N( 1.00)
        H              1.00     1.00000      H( 1.00)

     24 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           N   tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           H   tau(   2) = (   0.0833333   0.0833333   0.0833333  )
         3           H   tau(   3) = (  -0.0833333  -0.0833333   0.0833333  )
         4           H   tau(   4) = (  -0.0833333   0.0833333  -0.0833333  )
         5           H   tau(   5) = (   0.0833333  -0.0833333  -0.0833333  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:    19201 G-vectors     FFT dimensions: (  45,  45,  45)

     Estimated max dynamical RAM per process >      30.43 MB

     Check: negative/imaginary core charge=   -0.000005    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.000542

     starting charge    8.99996, renormalised to    8.00000

     negative rho (up, down):  4.822E-04 0.000E+00
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        1.0 secs

     per-process dynamical memory:    16.4 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

     negative rho (up, down):  3.120E-03 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =     -31.86816220 Ry
     Harris-Foulkes estimate   =     -33.54245628 Ry
     estimated scf accuracy    <       2.28024800 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  5.692E-03 0.000E+00

     total cpu time spent up to now is        1.5 secs

     total energy              =     -32.47178787 Ry
     Harris-Foulkes estimate   =     -32.84536092 Ry
     estimated scf accuracy    <       0.70405549 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.80E-03,  avg # of iterations =  2.0

     negative rho (up, down):  1.206E-02 0.000E+00

     total cpu time spent up to now is        1.8 secs

     total energy              =     -32.60341812 Ry
     Harris-Foulkes estimate   =     -32.60996394 Ry
     estimated scf accuracy    <       0.01212704 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-04,  avg # of iterations =  4.0

     negative rho (up, down):  1.018E-02 0.000E+00

     total cpu time spent up to now is        2.1 secs

     total energy              =     -32.60525582 Ry
     Harris-Foulkes estimate   =     -32.60597080 Ry
     estimated scf accuracy    <       0.00134711 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.68E-05,  avg # of iterations =  2.0

     negative rho (up, down):  1.072E-02 0.000E+00

     total cpu time spent up to now is        2.3 secs

     total energy              =     -32.60540756 Ry
     Harris-Foulkes estimate   =     -32.60542851 Ry
     estimated scf accuracy    <       0.00004207 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.26E-07,  avg # of iterations =  4.0

     negative rho (up, down):  1.074E-02 0.000E+00

     total cpu time spent up to now is        2.6 secs

     total energy              =     -32.60541253 Ry
     Harris-Foulkes estimate   =     -32.60541356 Ry
     estimated scf accuracy    <       0.00000295 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.68E-08,  avg # of iterations =  1.0

     negative rho (up, down):  1.074E-02 0.000E+00

     total cpu time spent up to now is        2.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2401 PWs)   bands (ev):

   -27.0638 -15.8170 -15.8170 -15.8170  -1.2004   2.3348   2.3348   2.3348

     highest occupied, lowest unoccupied level (ev):   -15.8170   -1.2004

!    total energy              =     -32.60541262 Ry
     Harris-Foulkes estimate   =     -32.60541263 Ry
     estimated scf accuracy    <       0.00000002 Ry

     total all-electron energy =      -113.904214 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -48.67529321 Ry
     hartree contribution      =      24.14789868 Ry
     xc contribution           =      -8.20123206 Ry
     ewald contribution        =       8.44118561 Ry
     one-center paw contrib.   =      -8.31797165 Ry

     charge density inside the Wigner-Seitz cell:    8.00000000

     reference position (x0):         0.00000000    0.00000000    0.00000000 bohr

     Dipole moments (with respect to x0):
     Elect  -0.0000  -0.0000  -0.0000 au (Ha),  -0.0000  -0.0000  -0.0000 Debye
     Ionic   0.0000   0.0000   0.0000 au (Ha),   0.0000   0.0000   0.0000 Debye
     Total  -0.0000  -0.0000  -0.0000 au (Ha),  -0.0000  -0.0000  -0.0000 Debye

     Electrons quadrupole moment        -21.94536457 a.u. (Ha)
          Ions quadrupole moment         12.00000000 a.u. (Ha)
         Total quadrupole moment         -9.94536457 a.u. (Ha)

     *********    MAKOV-PAYNE CORRECTION    *********

     Makov-Payne correction with Madelung constant =   2.8373

     Makov-Payne correction     0.23644167 Ry =  3.217 eV (1st order, 1/a0)
                                0.02410824 Ry =  0.328 eV (2nd order, 1/a0^3)
                                0.26054991 Ry =  3.545 eV (total)

!    Total+Makov-Payne energy  =     -32.34486271 Ry
     Corrected vacuum level    =       5.58708726 eV

     convergence has been achieved in   7 iterations

     Writing output data file pwscf.save

     init_run     :      0.72s CPU      0.72s WALL (       1 calls)
     electrons    :      1.88s CPU      1.89s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
     potinit      :      0.19s CPU      0.19s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.39s CPU      0.39s WALL (       7 calls)
     sum_band     :      0.22s CPU      0.23s WALL (       7 calls)
     v_of_rho     :      0.72s CPU      0.72s WALL (       8 calls)
     newd         :      0.13s CPU      0.14s WALL (       8 calls)
     PAW_pot      :      0.54s CPU      0.53s WALL (       8 calls)
     mix_rho      :      0.04s CPU      0.04s WALL (       7 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (      15 calls)
     regterg      :      0.38s CPU      0.38s WALL (       7 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (       7 calls)
     addusdens    :      0.11s CPU      0.13s WALL (       7 calls)

     Called by *egterg:
     h_psi        :      0.33s CPU      0.33s WALL (      25 calls)
     s_psi        :      0.01s CPU      0.01s WALL (      25 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      17 calls)
     rdiaghg      :      0.00s CPU      0.00s WALL (      24 calls)

     Called by h_psi:
     h_psi:pot    :      0.32s CPU      0.33s WALL (      25 calls)
     h_psi:calbec :      0.02s CPU      0.02s WALL (      25 calls)
     vloc_psi     :      0.30s CPU      0.30s WALL (      25 calls)
     add_vuspsi   :      0.00s CPU      0.01s WALL (      25 calls)

     General routines
     calbec       :      0.02s CPU      0.02s WALL (      32 calls)
     fft          :      0.28s CPU      0.29s WALL (     103 calls)
     fftw         :      0.34s CPU      0.32s WALL (     200 calls)


     PWSCF        :     2.95s CPU         2.97s WALL


   This run was terminated on:  10: 4:20  12Jul2017            

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