
     Program PWSCF v.6.5 starts on 28Apr2020 at 20:41:32 

     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
     Waiting for input...
     Reading input from standard input

     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-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  2S renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     one sub-group per band group will be used
     scalapack distributed-memory algorithm (size of sub-group:  2*  2 procs)

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          91      46     15                 6219     2204     406
     Max          92      47     16                 6234     2219     411
     Sum         367     187     61                24911     8849    1637
 


     bravais-lattice index     =            4
     lattice parameter (alat)  =       4.7419  a.u.
     unit-cell volume          =     397.0601 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     240.0000  Ry
     convergence threshold     =      1.0E-14
     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)=   4.741900  celldm(2)=   0.000000  celldm(3)=   4.300000
     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   4.300000 )  

     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  0.232558 )  


     PseudoPot. # 1 for N  read from file:
     ../../pseudo/N.pbe-n-kjpaw_psl.1.0.0.UPF
     MD5 check sum: 14c48229446f9f2d411169a3abcbc3fa
     Pseudo is Projector augmented-wave + core cor, Zval =  5.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Shape of augmentation charge: PSQ
     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 B  read from file:
     ../../pseudo/B.pbe-n-kjpaw_psl.1.0.0.UPF
     MD5 check sum: 8c825a5969375aca5c2c6ad5945b3059
     Pseudo is Projector augmented-wave + core cor, Zval =  3.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Shape of augmentation charge: PSQ
     Using radial grid of 1059 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
        N              5.00    14.00674     N ( 1.00)
        B              3.00    10.81000     B ( 1.00)


     Simplified LDA+U calculation (l_max = 1) with parameters (eV):
     atomic species    L          U    alpha       J0     beta
        N              1     2.0000   0.0000   0.0000   0.0000



     12 Sym. Ops. (no inversion) found ( 8 have fractional translation)


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,1,0]        

 cryst.   s( 2) = (    -1          0          0      )
                  (     1          1          0      )
                  (     0          0         -1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  3     120 deg rotation - cryst. axis [0,0,1]       

 cryst.   s( 3) = (     0          1          0      )    f =( -0.5000000 )
                  (    -1         -1          0      )       ( -0.5000000 )
                  (     0          0          1      )       (  0.0000000 )

 cart.    s( 3) = ( -0.5000000 -0.8660254  0.0000000 )    f =( -0.2500000 )
                  (  0.8660254 -0.5000000  0.0000000 )       ( -0.4330127 )
                  (  0.0000000  0.0000000  1.0000000 )       (  0.0000000 )


      isym =  4     120 deg rotation - cryst. axis [0,0,-1]      

 cryst.   s( 4) = (    -1         -1          0      )    f =(  0.0000000 )
                  (     1          0          0      )       ( -0.5000000 )
                  (     0          0          1      )       (  0.0000000 )

 cart.    s( 4) = ( -0.5000000  0.8660254  0.0000000 )    f =(  0.2500000 )
                  ( -0.8660254 -0.5000000  0.0000000 )       ( -0.4330127 )
                  (  0.0000000  0.0000000  1.0000000 )       (  0.0000000 )


      isym =  5     180 deg rotation - cryst. axis [1,-1,0]      

 cryst.   s( 5) = (     0         -1          0      )    f =( -0.5000000 )
                  (    -1          0          0      )       ( -0.5000000 )
                  (     0          0         -1      )       (  0.0000000 )

 cart.    s( 5) = (  0.5000000 -0.8660254  0.0000000 )    f =( -0.2500000 )
                  ( -0.8660254 -0.5000000  0.0000000 )       ( -0.4330127 )
                  (  0.0000000  0.0000000 -1.0000000 )       (  0.0000000 )


      isym =  6     180 deg rotation - cryst. axis [2,1,0]       

 cryst.   s( 6) = (     1          1          0      )    f =(  0.0000000 )
                  (     0         -1          0      )       ( -0.5000000 )
                  (     0          0         -1      )       (  0.0000000 )

 cart.    s( 6) = (  0.5000000  0.8660254  0.0000000 )    f =(  0.2500000 )
                  (  0.8660254 -0.5000000  0.0000000 )       ( -0.4330127 )
                  (  0.0000000  0.0000000 -1.0000000 )       (  0.0000000 )


      isym =  7     inv. 180 deg rotation - cart. axis [0,0,1]   

 cryst.   s( 7) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s( 7) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  8     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s( 8) = (    -1          0          0      )
                  (     1          1          0      )
                  (     0          0          1      )

 cart.    s( 8) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  9     inv.  60 deg rotation - cryst. axis [0,0,1]  

 cryst.   s( 9) = (    -1         -1          0      )    f =(  0.0000000 )
                  (     1          0          0      )       ( -0.5000000 )
                  (     0          0         -1      )       (  0.0000000 )

 cart.    s( 9) = ( -0.5000000  0.8660254  0.0000000 )    f =(  0.2500000 )
                  ( -0.8660254 -0.5000000  0.0000000 )       ( -0.4330127 )
                  (  0.0000000  0.0000000 -1.0000000 )       (  0.0000000 )


      isym = 10     inv.  60 deg rotation - cryst. axis [0,0,-1] 

 cryst.   s(10) = (     0          1          0      )    f =( -0.5000000 )
                  (    -1         -1          0      )       ( -0.5000000 )
                  (     0          0         -1      )       (  0.0000000 )

 cart.    s(10) = ( -0.5000000 -0.8660254  0.0000000 )    f =( -0.2500000 )
                  (  0.8660254 -0.5000000  0.0000000 )       ( -0.4330127 )
                  (  0.0000000  0.0000000 -1.0000000 )       (  0.0000000 )


      isym = 11     inv. 180 deg rotation - cryst. axis [0,1,0]  

 cryst.   s(11) = (     1          1          0      )    f =(  0.0000000 )
                  (     0         -1          0      )       ( -0.5000000 )
                  (     0          0          1      )       (  0.0000000 )

 cart.    s(11) = (  0.5000000  0.8660254  0.0000000 )    f =(  0.2500000 )
                  (  0.8660254 -0.5000000  0.0000000 )       ( -0.4330127 )
                  (  0.0000000  0.0000000  1.0000000 )       (  0.0000000 )


      isym = 12     inv. 180 deg rotation - cryst. axis [1,1,0]  

 cryst.   s(12) = (     0         -1          0      )    f =( -0.5000000 )
                  (    -1          0          0      )       ( -0.5000000 )
                  (     0          0          1      )       (  0.0000000 )

 cart.    s(12) = (  0.5000000 -0.8660254  0.0000000 )    f =( -0.2500000 )
                  ( -0.8660254 -0.5000000  0.0000000 )       ( -0.4330127 )
                  (  0.0000000  0.0000000  1.0000000 )       (  0.0000000 )


     point group D_3h (-62m)
     there are  6 classes
     the character table:

       E     2C3   3C2   s_h   2S3   3s_v 
A'_1   1.00  1.00  1.00  1.00  1.00  1.00
A'_2   1.00  1.00 -1.00  1.00  1.00 -1.00
E'     2.00 -1.00  0.00  2.00 -1.00  0.00
A''1   1.00  1.00  1.00 -1.00 -1.00 -1.00
A''2   1.00  1.00 -1.00 -1.00 -1.00  1.00
E''    2.00 -1.00  0.00 -2.00  1.00  0.00

     the symmetry operations in each class and the name of the first element:

     E        1
          identity                                               
     2C3      3    4
          120 deg rotation - cryst. axis [0,0,1]                 
     3C2      2    6    5
          180 deg rotation - cart. axis [0,1,0]                  
     s_h      7
          inv. 180 deg rotation - cart. axis [0,0,1]             
     2S3      9   10
          inv.  60 deg rotation - cryst. axis [0,0,1]            
     3s_v     8   11   12
          inv. 180 deg rotation - cart. axis [1,0,0]             

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           N   tau(   1) = (   0.0000000  -0.2886751   0.0000000  )
         2           B   tau(   2) = (   0.0000000   0.2886751   0.0000000  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           N   tau(   1) = ( -0.1666667 -0.3333333  0.0000000  )
         2           B   tau(   2) = (  0.1666667  0.3333333  0.0000000  )

     number of k points=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.1250000
        k(    2) = (   0.0000000   0.2886751   0.0000000), wk =   0.7500000
        k(    3) = (   0.0000000  -0.5773503   0.0000000), wk =   0.3750000
        k(    4) = (   0.2500000   0.4330127   0.0000000), wk =   0.7500000

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.1250000
        k(    2) = (   0.0000000   0.2500000   0.0000000), wk =   0.7500000
        k(    3) = (   0.0000000  -0.5000000   0.0000000), wk =   0.3750000
        k(    4) = (   0.2500000   0.2500000   0.0000000), wk =   0.7500000

     Dense  grid:    24911 G-vectors     FFT dimensions: (  24,  24, 108)

     Smooth grid:     8849 G-vectors     FFT dimensions: (  18,  18,  72)

     Dynamical RAM for                 wfc:       0.02 MB

     Dynamical RAM for     wfc (w. buffer):       0.08 MB

     Dynamical RAM for             U proj.:       0.01 MB

     Dynamical RAM for  U proj. (w. buff.):       0.06 MB

     Dynamical RAM for           str. fact:       0.19 MB

     Dynamical RAM for           local pot:       0.00 MB

     Dynamical RAM for          nlocal pot:       0.07 MB

     Dynamical RAM for                qrad:       0.71 MB

     Dynamical RAM for          rho,v,vnew:       0.64 MB

     Dynamical RAM for               rhoin:       0.21 MB

     Dynamical RAM for            rho*nmix:       1.52 MB

     Dynamical RAM for           G-vectors:       0.37 MB

     Dynamical RAM for          h,s,v(r/c):       0.00 MB

     Dynamical RAM for          <psi|beta>:       0.00 MB

     Dynamical RAM for                 psi:       0.07 MB

     Dynamical RAM for                hpsi:       0.07 MB

     Dynamical RAM for                spsi:       0.07 MB

     Dynamical RAM for      wfcinit/wfcrot:       0.07 MB

     Dynamical RAM for           addusdens:       4.19 MB

     Dynamical RAM for          addusforce:       4.52 MB

     Dynamical RAM for         addusstress:       4.76 MB

     Estimated static dynamical RAM per process >       4.74 MB

     Estimated max dynamical RAM per process >       9.50 MB

     Estimated total dynamical RAM >      38.00 MB

     Check: negative core charge=   -0.000008

     Initial potential from superposition of free atoms

     starting charge    7.99971, renormalised to    8.00000

     negative rho (up, down):  1.225E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.1102
 -------
     Number of +U iterations with fixed ns =  0
     Starting occupations:
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  2.00000000
atom    1   Tr[ns(na)] =   3.00000
    eigenvalues: 
  0.500  0.500  0.500
    eigenvectors:
  1.000  0.000  0.000
  0.000  1.000  0.000
  0.000  0.000  1.000
    occupations:
  0.500  0.000  0.000
  0.000  0.500  0.000
  0.000  0.000  0.500
N of occupied +U levels =    3.000000
 --- exit write_ns ---
 Atomic wfc used for LDA+U Projector are NOT orthogonalized
     Starting wfcs are    8 randomized atomic wfcs
     Checking if some PAW data can be deallocated... 
       PAW data deallocated on    2 nodes for type:  1
       PAW data deallocated on    2 nodes for type:  2

     total cpu time spent up to now is        0.6 secs

     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
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  2.00000000
atom    1   Tr[ns(na)] =   5.64923
    eigenvalues: 
  0.940  0.940  0.945
    eigenvectors:
  0.000  0.000  1.000
  0.055  0.945  0.000
  0.945  0.055  0.000
    occupations:
  0.945  0.000  0.000
  0.000  0.940  0.000
  0.000  0.000  0.940
N of occupied +U levels =    5.649234
 --- exit write_ns ---

     negative rho (up, down):  2.748E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0243
 -------

     total cpu time spent up to now is        0.7 secs

     total energy              =     -39.66610879 Ry
     estimated scf accuracy    <       0.40878191 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.11E-03,  avg # of iterations =  2.5
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  2.00000000
atom    1   Tr[ns(na)] =   5.33157
    eigenvalues: 
  0.853  0.906  0.906
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.056  0.944
  0.000  0.944  0.056
    occupations:
  0.853  0.000  0.000
  0.000  0.906  0.000
  0.000  0.000  0.906
N of occupied +U levels =    5.331572
 --- exit write_ns ---

     negative rho (up, down):  9.753E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0328
 -------

     total cpu time spent up to now is        0.7 secs

     total energy              =     -39.76119966 Ry
     estimated scf accuracy    <       0.18877838 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.36E-03,  avg # of iterations =  2.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  2.00000000
atom    1   Tr[ns(na)] =   5.51970
    eigenvalues: 
  0.904  0.928  0.928
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.054  0.946
  0.000  0.946  0.054
    occupations:
  0.904  0.000  0.000
  0.000  0.928  0.000
  0.000  0.000  0.928
N of occupied +U levels =    5.519695
 --- exit write_ns ---

     negative rho (up, down):  3.627E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0330
 -------

     total cpu time spent up to now is        0.8 secs

     total energy              =     -39.80172335 Ry
     estimated scf accuracy    <       0.00216408 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.71E-05,  avg # of iterations =  2.8
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  2.00000000
atom    1   Tr[ns(na)] =   5.52250
    eigenvalues: 
  0.906  0.928  0.928
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.055  0.945
  0.000  0.945  0.055
    occupations:
  0.906  0.000  0.000
  0.000  0.928  0.000
  0.000  0.000  0.928
N of occupied +U levels =    5.522499
 --- exit write_ns ---

     negative rho (up, down):  4.593E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0322
 -------

     total cpu time spent up to now is        0.8 secs

     total energy              =     -39.80252348 Ry
     estimated scf accuracy    <       0.00019957 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.49E-06,  avg # of iterations =  2.2
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  2.00000000
atom    1   Tr[ns(na)] =   5.51644
    eigenvalues: 
  0.905  0.927  0.927
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.055  0.945
  0.000  0.945  0.055
    occupations:
  0.905  0.000  0.000
  0.000  0.927  0.000
  0.000  0.000  0.927
N of occupied +U levels =    5.516444
 --- exit write_ns ---

     negative rho (up, down):  4.476E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0325
 -------

     total cpu time spent up to now is        0.9 secs

     total energy              =     -39.80256109 Ry
     estimated scf accuracy    <       0.00007486 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.36E-07,  avg # of iterations =  2.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  2.00000000
atom    1   Tr[ns(na)] =   5.51881
    eigenvalues: 
  0.905  0.927  0.927
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.055  0.945
  0.000  0.945  0.055
    occupations:
  0.905  0.000  0.000
  0.000  0.927  0.000
  0.000  0.000  0.927
N of occupied +U levels =    5.518813
 --- exit write_ns ---

     negative rho (up, down):  4.422E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0325
 -------

     total cpu time spent up to now is        0.9 secs

     total energy              =     -39.80257360 Ry
     estimated scf accuracy    <       0.00000064 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.05E-09,  avg # of iterations =  3.5
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  2.00000000
atom    1   Tr[ns(na)] =   5.51942
    eigenvalues: 
  0.906  0.927  0.927
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.055  0.945
  0.000  0.945  0.055
    occupations:
  0.906  0.000  0.000
  0.000  0.927  0.000
  0.000  0.000  0.927
N of occupied +U levels =    5.519421
 --- exit write_ns ---

     negative rho (up, down):  4.438E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0325
 -------

     total cpu time spent up to now is        1.0 secs

     total energy              =     -39.80257394 Ry
     estimated scf accuracy    <       0.00000056 Ry

     iteration #  8     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.99E-09,  avg # of iterations =  2.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  2.00000000
atom    1   Tr[ns(na)] =   5.51921
    eigenvalues: 
  0.906  0.927  0.927
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.055  0.945
  0.000  0.945  0.055
    occupations:
  0.906  0.000  0.000
  0.000  0.927  0.000
  0.000  0.000  0.927
N of occupied +U levels =    5.519206
 --- exit write_ns ---

     negative rho (up, down):  4.439E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0325
 -------

     total cpu time spent up to now is        1.0 secs

     total energy              =     -39.80257399 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  9     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-10,  avg # of iterations =  2.8
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  2.00000000
atom    1   Tr[ns(na)] =   5.51916
    eigenvalues: 
  0.906  0.927  0.927
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.055  0.945
  0.000  0.945  0.055
    occupations:
  0.906  0.000  0.000
  0.000  0.927  0.000
  0.000  0.000  0.927
N of occupied +U levels =    5.519165
 --- exit write_ns ---

     negative rho (up, down):  4.440E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0325
 -------

     total cpu time spent up to now is        1.1 secs

     total energy              =     -39.80257399 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration # 10     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-11,  avg # of iterations =  3.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  2.00000000
atom    1   Tr[ns(na)] =   5.51914
    eigenvalues: 
  0.906  0.927  0.927
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.055  0.945
  0.000  0.945  0.055
    occupations:
  0.906  0.000  0.000
  0.000  0.927  0.000
  0.000  0.000  0.927
N of occupied +U levels =    5.519141
 --- exit write_ns ---

     negative rho (up, down):  4.440E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0325
 -------

     total cpu time spent up to now is        1.1 secs

     total energy              =     -39.80257399 Ry
     estimated scf accuracy    <          4.5E-10 Ry

     iteration # 11     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.61E-12,  avg # of iterations =  2.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  2.00000000
atom    1   Tr[ns(na)] =   5.51915
    eigenvalues: 
  0.906  0.927  0.927
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.055  0.945
  0.000  0.945  0.055
    occupations:
  0.906  0.000  0.000
  0.000  0.927  0.000
  0.000  0.000  0.927
N of occupied +U levels =    5.519150
 --- exit write_ns ---

     negative rho (up, down):  4.440E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0325
 -------

     total cpu time spent up to now is        1.2 secs

     total energy              =     -39.80257399 Ry
     estimated scf accuracy    <          2.3E-11 Ry

     iteration # 12     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.85E-13,  avg # of iterations =  2.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  2.00000000
atom    1   Tr[ns(na)] =   5.51915
    eigenvalues: 
  0.906  0.927  0.927
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.055  0.945
  0.000  0.945  0.055
    occupations:
  0.906  0.000  0.000
  0.000  0.927  0.000
  0.000  0.000  0.927
N of occupied +U levels =    5.519149
 --- exit write_ns ---

     negative rho (up, down):  4.440E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0325
 -------

     total cpu time spent up to now is        1.2 secs

     total energy              =     -39.80257399 Ry
     estimated scf accuracy    <          6.9E-13 Ry

     iteration # 13     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.2
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  2.00000000
atom    1   Tr[ns(na)] =   5.51915
    eigenvalues: 
  0.906  0.927  0.927
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.055  0.945
  0.000  0.945  0.055
    occupations:
  0.906  0.000  0.000
  0.000  0.927  0.000
  0.000  0.000  0.927
N of occupied +U levels =    5.519149
 --- exit write_ns ---

     negative rho (up, down):  4.440E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0325
 -------

     total cpu time spent up to now is        1.2 secs

     total energy              =     -39.80257399 Ry
     estimated scf accuracy    <          2.0E-13 Ry

     iteration # 14     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  2.00000000
atom    1   Tr[ns(na)] =   5.51915
    eigenvalues: 
  0.906  0.927  0.927
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.055  0.945
  0.000  0.945  0.055
    occupations:
  0.906  0.000  0.000
  0.000  0.927  0.000
  0.000  0.000  0.927
N of occupied +U levels =    5.519149
 --- exit write_ns ---

     negative rho (up, down):  4.440E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0325
 -------

     total cpu time spent up to now is        1.3 secs

     total energy              =     -39.80257399 Ry
     estimated scf accuracy    <          7.5E-14 Ry

     iteration # 15     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  2.00000000
atom    1   Tr[ns(na)] =   5.51915
    eigenvalues: 
  0.906  0.927  0.927
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.055  0.945
  0.000  0.945  0.055
    occupations:
  0.906  0.000  0.000
  0.000  0.927  0.000
  0.000  0.000  0.927
N of occupied +U levels =    5.519149
 --- exit write_ns ---

     negative rho (up, down):  4.440E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0325
 -------

     total cpu time spent up to now is        1.3 secs

     total energy              =     -39.80257399 Ry
     estimated scf accuracy    <          1.5E-14 Ry

     iteration # 16     ecut=    30.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  2.00000000
atom    1   Tr[ns(na)] =   5.51915
    eigenvalues: 
  0.906  0.927  0.927
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.055  0.945
  0.000  0.945  0.055
    occupations:
  0.906  0.000  0.000
  0.000  0.927  0.000
  0.000  0.000  0.927
N of occupied +U levels =    5.519149
 --- exit write_ns ---

     negative rho (up, down):  4.440E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0325
 -------

     total cpu time spent up to now is        1.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1049 PWs)   bands (ev):

   -20.1837  -8.7114  -4.2731  -4.2731

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000

          k = 0.0000 0.2887 0.0000 (  1103 PWs)   bands (ev):

   -19.2670  -8.2890  -6.9503  -5.9695

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000

          k = 0.0000-0.5774 0.0000 (  1124 PWs)   bands (ev):

   -17.1063 -12.5522  -7.2025  -4.0329

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000

          k = 0.2500 0.4330 0.0000 (  1106 PWs)   bands (ev):

   -17.3551 -10.9941  -9.0735  -4.2315

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000

     highest occupied level (ev):    -4.0329

!    total energy              =     -39.80257399 Ry

     total all-electron energy =      -159.340719 Ry
     estimated scf accuracy    <          2.8E-15 Ry

     The total energy is the sum of the following terms:
     one-electron contribution =    -100.57241331 Ry
     hartree contribution      =      52.52184373 Ry
     xc contribution           =      -8.81760798 Ry
     ewald contribution        =      30.20914866 Ry
     Hubbard energy            =       0.03246497 Ry
     one-center paw contrib.   =     -13.17601007 Ry
      -> PAW hartree energy AE =      18.27153053 Ry
      -> PAW hartree energy PS =     -18.24997200 Ry
      -> PAW xc energy AE      =     -13.83721070 Ry
      -> PAW xc energy PS      =       5.84449489 Ry
      -> total E_H with PAW    =      52.54340226 Ry
      -> total E_XC with PAW   =     -16.81032378 Ry

     convergence has been achieved in  16 iterations

     negative rho (up, down):  4.440E-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 =     0.00000000    0.00000000    0.00000000
     The non-local contrib.  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     The ionic contribution  to forces
     atom    1 type  1   force =     0.00000000    0.00000001    0.00000000
     atom    2 type  2   force =     0.00000000   -0.00000001    0.00000000
     The local contribution  to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000001    0.00000000
     The core correction contribution to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     The Hubbard contrib.    to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure


     negative rho (up, down):  4.440E-04 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=      -51.89
  -0.00035341   0.00000000   0.00000000          -51.99        0.00        0.00
   0.00000000  -0.00035341   0.00000000            0.00      -51.99        0.00
   0.00000000   0.00000000  -0.00035148            0.00        0.00      -51.70

     kinetic stress (kbar)   3806.52      0.00      0.00
                                0.00   3806.52      0.00
                                0.00      0.00   4220.17

     local   stress (kbar) -40286.48      0.00      0.00
                                0.00 -40286.48      0.00
                                0.00      0.00  40472.03

     nonloc. stress (kbar)    106.85      0.00      0.00
                                0.00    106.85      0.00
                                0.00      0.00     94.19

     hartree stress (kbar)  18672.93      0.00      0.00
                                0.00  18672.93      0.00
                                0.00      0.00 -17887.26

     exc-cor stress (kbar)   -417.34      0.00      0.00
                                0.00   -417.34      0.00
                                0.00      0.00   -453.87

     corecor stress (kbar)   -504.34      0.00      0.00
                                0.00   -504.34      0.00
                                0.00      0.00   -488.18

     ewald   stress (kbar)  18595.79      0.00      0.00
                                0.00  18595.79      0.00
                                0.00      0.00 -25999.53

     hubbard stress (kbar)    -25.92      0.00      0.00
                                0.00    -25.92      0.00
                                0.00      0.00     -9.26

     DFT-D   stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     TS-vdW  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     Writing output data file ./bn.save/
 
     init_run     :      0.22s CPU      0.24s WALL (       1 calls)
     electrons    :      0.69s CPU      0.72s WALL (       1 calls)
     forces       :      0.06s CPU      0.06s WALL (       1 calls)
     stress       :      0.11s CPU      0.11s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
     wfcinit:atom :      0.00s CPU      0.00s WALL (       4 calls)
     wfcinit:wfcr :      0.01s CPU      0.01s WALL (       4 calls)
     potinit      :      0.05s CPU      0.06s WALL (       1 calls)
     hinit0       :      0.11s CPU      0.11s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.18s CPU      0.20s WALL (      16 calls)
     sum_band     :      0.11s CPU      0.11s WALL (      16 calls)
     v_of_rho     :      0.09s CPU      0.09s WALL (      17 calls)
     v_h          :      0.00s CPU      0.01s WALL (      17 calls)
     v_xc         :      0.10s CPU      0.10s WALL (      19 calls)
     newd         :      0.06s CPU      0.07s WALL (      17 calls)
     PAW_pot      :      0.23s CPU      0.25s WALL (      17 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (      16 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (     152 calls)
     cegterg      :      0.17s CPU      0.19s WALL (      64 calls)

     Called by sum_band:
     sum_band:wei :      0.00s CPU      0.00s WALL (      16 calls)
     sum_band:loo :      0.02s CPU      0.02s WALL (      16 calls)
     sum_band:buf :      0.00s CPU      0.00s WALL (      64 calls)
     sum_band:ini :      0.00s CPU      0.00s WALL (      64 calls)
     sum_band:cal :      0.00s CPU      0.00s WALL (      64 calls)
     sum_band:bec :      0.00s CPU      0.00s WALL (      64 calls)
     addusdens    :      0.07s CPU      0.07s WALL (      16 calls)
     addusd:skk   :      0.00s CPU      0.00s WALL (      32 calls)
     addusd:dgemm :      0.01s CPU      0.01s WALL (      32 calls)
     addusd:qvan2 :      0.04s CPU      0.04s WALL (      32 calls)

     Called by *egterg:
     cdiaghg      :      0.05s CPU      0.06s WALL (     196 calls)
     cegterg:over :      0.01s CPU      0.02s WALL (     132 calls)
     cegterg:upda :      0.00s CPU      0.00s WALL (     132 calls)
     cegterg:last :      0.00s CPU      0.00s WALL (      64 calls)
     cdiaghg:chol :      0.01s CPU      0.01s WALL (     196 calls)
     cdiaghg:inve :      0.00s CPU      0.00s WALL (     196 calls)
     cdiaghg:para :      0.01s CPU      0.01s WALL (     392 calls)
     h_psi        :      0.10s CPU      0.11s WALL (     200 calls)
     s_psi        :      0.00s CPU      0.00s WALL (     212 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     132 calls)

     Called by h_psi:
     h_psi:calbec :      0.01s CPU      0.01s WALL (     200 calls)
     vloc_psi     :      0.09s CPU      0.10s WALL (     200 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     200 calls)
     vhpsi        :      0.00s CPU      0.00s WALL (     200 calls)

     General routines
     calbec       :      0.01s CPU      0.02s WALL (     892 calls)
     fft          :      0.06s CPU      0.06s WALL (     244 calls)
     ffts         :      0.00s CPU      0.00s WALL (      33 calls)
     fftw         :      0.10s CPU      0.11s WALL (    1734 calls)
     interpolate  :      0.01s CPU      0.01s WALL (      17 calls)
     davcio       :      0.00s CPU      0.00s WALL (       8 calls)
 
     Parallel routines
     fft_scatt_xy :      0.02s CPU      0.02s WALL (    2011 calls)
     fft_scatt_yz :      0.07s CPU      0.08s WALL (    2011 calls)

     Hubbard U routines
     new_ns       :      0.00s CPU      0.00s WALL (      16 calls)
     new_ns       :      0.00s CPU      0.00s WALL (      16 calls)
     vhpsi        :      0.00s CPU      0.00s WALL (     200 calls)
     force_hub    :      0.00s CPU      0.00s WALL (       1 calls)
     stres_hub    :      0.02s CPU      0.02s WALL (       1 calls)

     PAW routines
     PAW_pot      :      0.23s CPU      0.25s WALL (      17 calls)
     PAW_symme    :      0.00s CPU      0.00s WALL (      33 calls)
 
     PWSCF        :      1.46s CPU      1.54s WALL

 
   This run was terminated on:  20:41:34  28Apr2020            

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