
     Program PWSCF v.6.5 starts on  5Apr2020 at  3:20:11 

     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     4 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Fft bands division:     nmany     =       1
     Reading input from cluster_rs50.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

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         571     571    143                20626    20626    2596
     Max         574     574    146                20632    20632    2602
     Sum        2289    2289    577                82519    82519   10395



     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     =      50.0000  Ry
     charge density cutoff     =     200.0000  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   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/degironc/Dropbox/HOME/QE/gitlab/fork/q-e/test-suite/..//pseudo/N.pbe-kjpaw.UPF
     MD5 check sum: 5f9733fda631a654e402ab8de17a7a3d
     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/degironc/Dropbox/HOME/QE/gitlab/fork/q-e/test-suite/..//pseudo/H.pbe-kjpaw.UPF
     MD5 check sum: a225a3f3a1be5237eb8f6a7e61cbb4ee
     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:    41260 G-vectors     FFT dimensions: (  60,  60,  60)
     Real space treatment of Beta functions, V.1 (BE SURE TO CHECK MANUAL!)
     Beta functions are smoothed 

     Estimated max dynamical RAM per process >      18.33 MB

     Estimated total dynamical RAM >      73.32 MB
FILTER : a= 22.00, nn=  16, filter(1.1d0)= 0.01895259, filter(1.1d0/3)= 0.99999998, filter(1.2d0)= 0.00164553, filter(1.2d0/3)= 0.99999980
         809   3.1711358973488091        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
         808   3.1317434145709240        1.3753287397832992E-010   1.2389711478988374E-010   1.1502998553680754E-010   1.2063494647662765E-010
         807   3.0928402730731541        1.3753287397832992E-010   1.2389711478988374E-010   1.1502998553680754E-010   1.2063494647662765E-010
         806   3.0544203941604779        1.4989731678127782E-010   1.3454226621689713E-010   1.2626888423739047E-010   1.3266499010455846E-010
         805   3.0164777746486608        1.4989731678127782E-010   1.3454226621689713E-010   1.2626888423739047E-010   1.3266499010455846E-010
         804   2.9790064859262051        3.7765113258814154E-010   3.2996150256536794E-010   2.9946378710121735E-010   3.1218061469218128E-010
         803   2.9420006730280051        3.7765113258814154E-010   3.2996150256536794E-010   2.9946378710121735E-010   3.1218061469218128E-010
         802   2.9054545537205181        8.2666717915458321E-010   7.1313643879022948E-010   9.6519447989606988E-010   1.0137055639347636E-009
         801   2.8693624175982380        8.2666717915458321E-010   7.1313643879022948E-010   9.6519447989606988E-010   1.0137055639347636E-009
         800   2.8337186251914761        9.4151375584772268E-010   8.1141227070702371E-010   1.2452350262037726E-009   1.3146683741638299E-009
         799   2.7985176070851461        9.4151375584772268E-010   8.1141227070702371E-010   1.2452350262037726E-009   1.3146683741638299E-009
         798   2.7637538630485450        3.2685431028411926E-009   2.8104060190159430E-009   2.8803134322075152E-009   3.0072005996473195E-009
         797   2.7294219611759520        3.2685431028411926E-009   2.8104060190159430E-009   2.8803134322075152E-009   3.0072005996473195E-009
         637   2.5857096593158468        0.0000000000000000        0.0000000000000000     
         636   2.5535894580629268        2.8061367673970494E-009   2.6787324580723748E-009
         635   2.5218682603581501        2.8061367673970494E-009   2.6787324580723748E-009

     Check: negative core charge=   -0.000002
     Real space initialisation completed

     Initial potential from superposition of free atoms

     starting charge    8.99996, renormalised to    8.00000

     negative rho (up, down):  5.805E-08 0.000E+00
     Starting wfcs are    8 atomic wfcs
     Checking if some PAW data can be deallocated... 

     total cpu time spent up to now is        2.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  3.941E-05 0.000E+00

     total cpu time spent up to now is        2.9 secs

     total energy              =     -31.89256392 Ry
     estimated scf accuracy    <       2.28410814 Ry

     iteration #  2     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     negative rho (up, down):  8.334E-05 0.000E+00

     total cpu time spent up to now is        3.3 secs

     total energy              =     -32.49548308 Ry
     estimated scf accuracy    <       0.70632427 Ry

     iteration #  3     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.83E-03,  avg # of iterations =  2.0

     negative rho (up, down):  1.017E-03 0.000E+00

     total cpu time spent up to now is        3.7 secs

     total energy              =     -32.60013460 Ry
     estimated scf accuracy    <       0.01548141 Ry

     iteration #  4     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.94E-04,  avg # of iterations =  3.0

     negative rho (up, down):  5.742E-04 0.000E+00

     total cpu time spent up to now is        4.2 secs

     total energy              =     -32.62915874 Ry
     estimated scf accuracy    <       0.02225783 Ry

     iteration #  5     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.94E-04,  avg # of iterations =  1.0

     negative rho (up, down):  4.466E-04 0.000E+00

     total cpu time spent up to now is        4.6 secs

     total energy              =     -32.62787819 Ry
     estimated scf accuracy    <       0.00480294 Ry

     iteration #  6     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.00E-05,  avg # of iterations =  2.0

     negative rho (up, down):  4.667E-04 0.000E+00

     total cpu time spent up to now is        5.1 secs

     total energy              =     -32.62942435 Ry
     estimated scf accuracy    <       0.00054818 Ry

     iteration #  7     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.85E-06,  avg # of iterations =  1.0

     negative rho (up, down):  4.753E-04 0.000E+00

     total cpu time spent up to now is        5.5 secs

     total energy              =     -32.62948954 Ry
     estimated scf accuracy    <       0.00000951 Ry

     iteration #  8     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.19E-07,  avg # of iterations =  3.0

     negative rho (up, down):  4.920E-04 0.000E+00

     total cpu time spent up to now is        6.0 secs

     total energy              =     -32.62949637 Ry
     estimated scf accuracy    <       0.00000072 Ry

     iteration #  9     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.98E-09,  avg # of iterations =  1.0

     negative rho (up, down):  4.945E-04 0.000E+00

     total cpu time spent up to now is        6.4 secs

     total energy              =     -32.62949635 Ry
     estimated scf accuracy    <       0.00000025 Ry

     iteration # 10     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.14E-09,  avg # of iterations =  1.0

     negative rho (up, down):  4.942E-04 0.000E+00

     total cpu time spent up to now is        6.8 secs

     total energy              =     -32.62949635 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration # 11     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.35E-09,  avg # of iterations =  1.0

     negative rho (up, down):  4.929E-04 0.000E+00

     total cpu time spent up to now is        7.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  5198 PWs)   bands (ev):

   -27.0431 -15.8351 -15.8351 -15.8351  -0.9860   2.4647   2.4647   2.4647

     highest occupied, lowest unoccupied level (ev):   -15.8351   -0.9860

!    total energy              =     -32.62949632 Ry

     total all-electron energy =      -113.928298 Ry
     estimated scf accuracy    <       0.00000006 Ry

     The total energy is the sum of the following terms:
     one-electron contribution =     -48.70535273 Ry
     hartree contribution      =      24.16906421 Ry
     xc contribution           =      -8.20990154 Ry
     ewald contribution        =       8.44118559 Ry
     one-center paw contrib.   =      -8.32449186 Ry

     convergence has been achieved in  11 iterations

     negative rho (up, down):  4.929E-04 0.000E+00

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.15056596    0.15056596    0.15056596
     atom    3 type  2   force =    -0.15056596   -0.15056596    0.15056596
     atom    4 type  2   force =    -0.15056596    0.15056596   -0.15056596
     atom    5 type  2   force =     0.15056596   -0.15056596   -0.15056596

     Total force =     0.521576     Total SCF correction =     0.000136


     Computing stress (Cartesian axis) and pressure


     negative rho (up, down):  4.929E-04 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=       42.00
   0.00028551   0.00000000   0.00000000           42.00        0.00        0.00
   0.00000000   0.00028551   0.00000000            0.00       42.00        0.00
   0.00000000   0.00000000   0.00028551            0.00        0.00       42.00


     Writing output data file ./pwscf.save/

     init_run     :      0.78s CPU      0.92s WALL (       1 calls)
     electrons    :      3.98s CPU      4.82s WALL (       1 calls)
     forces       :      0.24s CPU      0.30s WALL (       1 calls)
     stress       :      0.40s CPU      0.44s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.06s CPU      0.08s WALL (       1 calls)
     potinit      :      0.23s CPU      0.25s WALL (       1 calls)
     hinit0       :      0.41s CPU      0.45s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.33s CPU      1.64s WALL (      11 calls)
     sum_band     :      0.54s CPU      0.65s WALL (      11 calls)
     v_of_rho     :      0.93s CPU      1.14s WALL (      12 calls)
     newd         :      0.20s CPU      0.24s WALL (      12 calls)
     PAW_pot      :      0.98s CPU      1.11s WALL (      12 calls)
     mix_rho      :      0.12s CPU      0.13s WALL (      11 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (      23 calls)
     regterg      :      1.30s CPU      1.56s WALL (      11 calls)

     Called by *egterg:
     rdiaghg      :      0.00s CPU      0.00s WALL (      31 calls)
     h_psi        :      0.74s CPU      0.94s WALL (      32 calls)
     s_psi        :      0.51s CPU      0.62s WALL (      32 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      20 calls)

     Called by real space routines:
     betapointlis :      0.02s CPU      0.03s WALL (       1 calls)
     addusdens    :      0.15s CPU      0.17s WALL (      11 calls)
     calbec_rs    :      0.20s CPU      0.23s WALL (     165 calls)
     s_psir       :      0.06s CPU      0.08s WALL (     121 calls)
     add_vuspsir  :      0.08s CPU      0.08s WALL (     121 calls)
     invfft_orbit :      0.53s CPU      0.70s WALL (     286 calls)
     fwfft_orbita :      0.46s CPU      0.54s WALL (     242 calls)
     v_loc_psir   :      0.02s CPU      0.07s WALL (     121 calls)

     Called by h_psi:
     h_psi:calbec :      0.16s CPU      0.19s WALL (     121 calls)
     v_loc_psir   :      0.02s CPU      0.07s WALL (     121 calls)
     add_vuspsir  :      0.08s CPU      0.08s WALL (     121 calls)

     General routines
     calbec       :      0.00s CPU      0.01s WALL (       5 calls)
     fft          :      0.61s CPU      0.80s WALL (     128 calls)
     ffts         :      0.04s CPU      0.05s WALL (      11 calls)
     fftw         :      0.98s CPU      1.27s WALL (     572 calls)

     Parallel routines
     fft_scatt_xy :      0.21s CPU      0.25s WALL (     711 calls)
     fft_scatt_yz :      0.73s CPU      0.97s WALL (     711 calls)

     PWSCF        :      6.50s CPU      7.98s WALL


   This run was terminated on:   3:20:19   5Apr2020            

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