
     Program PWSCF v.6.5Max starts on 28Nov2019 at 18: 4:38 

     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     1 processors

     MPI processes distributed on     1 nodes
     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.0.1.UPF: wavefunction(s)  2P renormalized

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

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         313     151     55                18979     6695    1327
 


     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     =      25.0000  Ry
     charge density cutoff     =     200.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= PBE
                           (   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.0.1.UPF
     MD5 check sum: 5f964142c164ed943b244cf6ba502af7
     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.0.1.UPF
     MD5 check sum: ceac8b95c476086d1bc41dd68d84a36f
     Pseudo is Ultrasoft + core correction, Zval =  3.0
     Generated using "atomic" code by A. Dal Corso v.6.3MaX
     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     1.0000   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:    18979 G-vectors     FFT dimensions: (  24,  24,  96)

     Smooth grid:     6695 G-vectors     FFT dimensions: (  16,  16,  72)

     Dynamical RAM for                 wfc:       0.05 MB

     Dynamical RAM for     wfc (w. buffer):       0.26 MB

     Dynamical RAM for             U proj.:       0.04 MB

     Dynamical RAM for  U proj. (w. buff.):       0.19 MB

     Dynamical RAM for           str. fact:       0.58 MB

     Dynamical RAM for           local pot:       0.00 MB

     Dynamical RAM for          nlocal pot:       0.20 MB

     Dynamical RAM for                qrad:       0.49 MB

     Dynamical RAM for          rho,v,vnew:       2.13 MB

     Dynamical RAM for               rhoin:       0.71 MB

     Dynamical RAM for            rho*nmix:       4.63 MB

     Dynamical RAM for           G-vectors:       1.14 MB

     Dynamical RAM for          h,s,v(r/c):       0.01 MB

     Dynamical RAM for          <psi|beta>:       0.00 MB

     Dynamical RAM for                 psi:       0.20 MB

     Dynamical RAM for                hpsi:       0.20 MB

     Dynamical RAM for                spsi:       0.20 MB

     Dynamical RAM for      wfcinit/wfcrot:       0.21 MB

     Dynamical RAM for           addusdens:      12.74 MB

     Estimated static dynamical RAM per process >      13.32 MB

     Estimated max dynamical RAM per process >      26.06 MB

     Check: negative core charge=   -0.000040

     Initial potential from superposition of free atoms

     starting charge    7.99971, renormalised to    8.00000

     negative rho (up, down):  5.543E-05 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0551
 -------
     Number of +U iterations with fixed ns =  0
     Starting occupations:
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  1.00000000
alpha( 1) =  0.00000000
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... 

     total cpu time spent up to now is        0.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 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)     =  1.00000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   5.54105
    eigenvalues: 
  0.921  0.921  0.929
    eigenvectors:
  0.000  0.000  1.000
  0.056  0.944  0.000
  0.944  0.056  0.000
    occupations:
  0.929  0.000 -0.000
  0.000  0.921  0.000
 -0.000  0.000  0.921
N of occupied +U levels =    5.541046
 --- exit write_ns ---

     negative rho (up, down):  1.770E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0156
 -------

     total cpu time spent up to now is        0.8 secs

     total energy              =     -34.48957090 Ry
     Harris-Foulkes estimate   =     -34.70902322 Ry
     estimated scf accuracy    <       0.38605452 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.83E-03,  avg # of iterations =  2.5
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  1.00000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   5.24388
    eigenvalues: 
  0.840  0.891  0.891
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.056  0.944
  0.000  0.944  0.056
    occupations:
  0.840  0.000 -0.000
  0.000  0.891  0.000
 -0.000  0.000  0.891
N of occupied +U levels =    5.243879
 --- exit write_ns ---

     negative rho (up, down):  3.178E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0194
 -------

     total cpu time spent up to now is        0.9 secs

     total energy              =     -34.58243595 Ry
     Harris-Foulkes estimate   =     -34.67484995 Ry
     estimated scf accuracy    <       0.17416996 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.18E-03,  avg # of iterations =  2.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  1.00000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   5.38751
    eigenvalues: 
  0.879  0.907  0.907
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.056  0.944
  0.000  0.944  0.056
    occupations:
  0.879  0.000 -0.000
  0.000  0.907  0.000
 -0.000  0.000  0.907
N of occupied +U levels =    5.387505
 --- exit write_ns ---

     negative rho (up, down):  2.587E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0203
 -------

     total cpu time spent up to now is        1.0 secs

     total energy              =     -34.61790685 Ry
     Harris-Foulkes estimate   =     -34.61862521 Ry
     estimated scf accuracy    <       0.00202514 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.53E-05,  avg # of iterations =  3.2
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  1.00000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   5.41999
    eigenvalues: 
  0.892  0.909  0.909
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.056  0.944
  0.000  0.944  0.056
    occupations:
  0.892  0.000 -0.000
  0.000  0.909  0.000
 -0.000  0.000  0.909
N of occupied +U levels =    5.419991
 --- exit write_ns ---

     negative rho (up, down):  2.448E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0200
 -------

     total cpu time spent up to now is        1.1 secs

     total energy              =     -34.61982926 Ry
     Harris-Foulkes estimate   =     -34.62016651 Ry
     estimated scf accuracy    <       0.00122172 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-05,  avg # of iterations =  1.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  1.00000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   5.41780
    eigenvalues: 
  0.891  0.909  0.909
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.056  0.944
  0.000  0.944  0.056
    occupations:
  0.891  0.000 -0.000
  0.000  0.909  0.000
 -0.000  0.000  0.909
N of occupied +U levels =    5.417796
 --- exit write_ns ---

     negative rho (up, down):  2.432E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0195
 -------

     total cpu time spent up to now is        1.2 secs

     total energy              =     -34.61956727 Ry
     Harris-Foulkes estimate   =     -34.61985561 Ry
     estimated scf accuracy    <       0.00054212 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.78E-06,  avg # of iterations =  2.5
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  1.00000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   5.40438
    eigenvalues: 
  0.888  0.907  0.907
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.056  0.944
  0.000  0.944  0.056
    occupations:
  0.888  0.000 -0.000
  0.000  0.907  0.000
 -0.000  0.000  0.907
N of occupied +U levels =    5.404376
 --- exit write_ns ---

     negative rho (up, down):  2.384E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0196
 -------

     total cpu time spent up to now is        1.3 secs

     total energy              =     -34.61971373 Ry
     Harris-Foulkes estimate   =     -34.61975853 Ry
     estimated scf accuracy    <       0.00010973 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-06,  avg # of iterations =  2.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  1.00000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   5.40679
    eigenvalues: 
  0.888  0.908  0.908
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.056  0.944
  0.000  0.944  0.056
    occupations:
  0.888  0.000 -0.000
  0.000  0.908  0.000
 -0.000  0.000  0.908
N of occupied +U levels =    5.406785
 --- exit write_ns ---

     negative rho (up, down):  2.360E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0196
 -------

     total cpu time spent up to now is        1.4 secs

     total energy              =     -34.61972335 Ry
     Harris-Foulkes estimate   =     -34.61972639 Ry
     estimated scf accuracy    <       0.00000778 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.72E-08,  avg # of iterations =  2.8
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  1.00000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   5.40825
    eigenvalues: 
  0.889  0.908  0.908
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.057  0.943
  0.000  0.943  0.057
    occupations:
  0.889  0.000 -0.000
  0.000  0.908  0.000
 -0.000  0.000  0.908
N of occupied +U levels =    5.408246
 --- exit write_ns ---

     negative rho (up, down):  2.362E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0196
 -------

     total cpu time spent up to now is        1.5 secs

     total energy              =     -34.61972554 Ry
     Harris-Foulkes estimate   =     -34.61972565 Ry
     estimated scf accuracy    <       0.00000035 Ry

     iteration #  9     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.34E-09,  avg # of iterations =  2.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  1.00000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   5.40839
    eigenvalues: 
  0.889  0.908  0.908
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.056  0.944
  0.000  0.944  0.056
    occupations:
  0.889  0.000 -0.000
  0.000  0.908  0.000
 -0.000  0.000  0.908
N of occupied +U levels =    5.408389
 --- exit write_ns ---

     negative rho (up, down):  2.364E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0196
 -------

     total cpu time spent up to now is        1.6 secs

     total energy              =     -34.61972553 Ry
     Harris-Foulkes estimate   =     -34.61972560 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration # 10     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-09,  avg # of iterations =  2.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  1.00000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   5.40827
    eigenvalues: 
  0.889  0.908  0.908
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.057  0.943
  0.000  0.943  0.057
    occupations:
  0.889  0.000 -0.000
  0.000  0.908  0.000
 -0.000  0.000  0.908
N of occupied +U levels =    5.408270
 --- exit write_ns ---

     negative rho (up, down):  2.363E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0196
 -------

     total cpu time spent up to now is        1.7 secs

     total energy              =     -34.61972555 Ry
     Harris-Foulkes estimate   =     -34.61972556 Ry
     estimated scf accuracy    <          9.4E-09 Ry

     iteration # 11     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.18E-10,  avg # of iterations =  2.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  1.00000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   5.40826
    eigenvalues: 
  0.889  0.908  0.908
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.056  0.944
  0.000  0.944  0.056
    occupations:
  0.889  0.000 -0.000
  0.000  0.908  0.000
 -0.000  0.000  0.908
N of occupied +U levels =    5.408263
 --- exit write_ns ---

     negative rho (up, down):  2.363E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0196
 -------

     total cpu time spent up to now is        1.8 secs

     total energy              =     -34.61972555 Ry
     Harris-Foulkes estimate   =     -34.61972556 Ry
     estimated scf accuracy    <          5.6E-09 Ry

     iteration # 12     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.98E-11,  avg # of iterations =  2.0
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  1.00000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   5.40828
    eigenvalues: 
  0.889  0.908  0.908
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.056  0.944
  0.000  0.944  0.056
    occupations:
  0.889  0.000 -0.000
  0.000  0.908  0.000
 -0.000  0.000  0.908
N of occupied +U levels =    5.408282
 --- exit write_ns ---

     negative rho (up, down):  2.363E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0196
 -------

     total cpu time spent up to now is        1.9 secs

     total energy              =     -34.61972555 Ry
     Harris-Foulkes estimate   =     -34.61972555 Ry
     estimated scf accuracy    <          1.3E-10 Ry

     iteration # 13     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.68E-12,  avg # of iterations =  2.5
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  1.00000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   5.40828
    eigenvalues: 
  0.889  0.908  0.908
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.056  0.944
  0.000  0.944  0.056
    occupations:
  0.889  0.000 -0.000
  0.000  0.908  0.000
 -0.000  0.000  0.908
N of occupied +U levels =    5.408284
 --- exit write_ns ---

     negative rho (up, down):  2.363E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0196
 -------

     total cpu time spent up to now is        2.0 secs

     total energy              =     -34.61972555 Ry
     Harris-Foulkes estimate   =     -34.61972555 Ry
     estimated scf accuracy    <          1.1E-10 Ry

     iteration # 14     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.33E-12,  avg # of iterations =  1.5
 --- enter write_ns ---
 LDA+U parameters:
U( 1)     =  1.00000000
alpha( 1) =  0.00000000
atom    1   Tr[ns(na)] =   5.40829
    eigenvalues: 
  0.889  0.908  0.908
    eigenvectors:
  1.000  0.000  0.000
  0.000  0.057  0.943
  0.000  0.943  0.057
    occupations:
  0.889  0.000 -0.000
  0.000  0.908  0.000
 -0.000  0.000  0.908
N of occupied +U levels =    5.408286
 --- exit write_ns ---

     negative rho (up, down):  2.363E-04 0.000E+00
 --- in v_hubbard ---
Hubbard energy    0.0196
 -------

     total cpu time spent up to now is        2.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   837 PWs)   bands (ev):

   -20.2882  -8.2297  -4.1396  -4.1396

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000

          k = 0.0000 0.2887 0.0000 (   835 PWs)   bands (ev):

   -19.2456  -7.9848  -6.5805  -5.7662

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000

          k = 0.0000-0.5774 0.0000 (   830 PWs)   bands (ev):

   -17.2258 -11.9828  -6.9459  -3.7293

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000

          k = 0.2500 0.4330 0.0000 (   842 PWs)   bands (ev):

   -17.3991 -10.5898  -8.7627  -3.9427

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000

     highest occupied level (ev):    -3.7293

!    total energy              =     -34.61972555 Ry
     Harris-Foulkes estimate   =     -34.61972555 Ry
     estimated scf accuracy    <          1.6E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -100.62513191 Ry
     hartree contribution      =      52.44134022 Ry
     xc contribution           =      -8.40149708 Ry
     ewald contribution        =      30.20914862 Ry
     Hubbard energy            =       0.01958286 Ry
     one-center paw contrib.   =      -8.26316826 Ry
      -> PAW hartree energy AE =      24.12331894 Ry
      -> PAW hartree energy PS =     -24.09750300 Ry
      -> PAW xc energy AE      =     -14.72302024 Ry
      -> PAW xc energy PS      =       6.43403604 Ry
      -> total E_H with PAW    =      52.46715616 Ry
      -> total E_XC with PAW   =     -16.69048128 Ry

     convergence has been achieved in  14 iterations

     Writing output data file ./bn.save/
 
     init_run     :      0.31s CPU      0.32s WALL (       1 calls)
     electrons    :      1.42s CPU      1.42s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
     wfcinit:atom :      0.00s CPU      0.00s WALL (       4 calls)
     wfcinit:wfcr :      0.02s CPU      0.01s WALL (       4 calls)
     potinit      :      0.06s CPU      0.07s WALL (       1 calls)
     hinit0       :      0.22s CPU      0.22s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.32s CPU      0.32s WALL (      14 calls)
     sum_band     :      0.27s CPU      0.27s WALL (      14 calls)
     v_of_rho     :      0.28s CPU      0.29s WALL (      15 calls)
     v_h          :      0.01s CPU      0.01s WALL (      15 calls)
     v_xc         :      0.28s CPU      0.28s WALL (      15 calls)
     newd         :      0.14s CPU      0.14s WALL (      15 calls)
     PAW_pot      :      0.42s CPU      0.42s WALL (      15 calls)
     mix_rho      :      0.02s CPU      0.03s WALL (      14 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (     120 calls)
     cegterg      :      0.30s CPU      0.29s WALL (      56 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      56 calls)
     addusdens    :      0.18s CPU      0.18s WALL (      14 calls)

     Called by *egterg:
     h_psi        :      0.29s CPU      0.28s WALL (     180 calls)
     s_psi        :      0.00s CPU      0.00s WALL (     184 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     120 calls)
     cdiaghg      :      0.02s CPU      0.01s WALL (     176 calls)
     cegterg:over :      0.00s CPU      0.00s WALL (     120 calls)
     cegterg:upda :      0.00s CPU      0.00s WALL (     120 calls)
     cegterg:last :      0.00s CPU      0.00s WALL (      56 calls)

     Called by h_psi:
     h_psi:calbec :      0.00s CPU      0.00s WALL (     180 calls)
     vloc_psi     :      0.28s CPU      0.26s WALL (     180 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     180 calls)
     vhpsi        :      0.00s CPU      0.00s WALL (     180 calls)

     General routines
     calbec       :      0.00s CPU      0.01s WALL (     476 calls)
     fft          :      0.08s CPU      0.09s WALL (     193 calls)
     ffts         :      0.00s CPU      0.01s WALL (      29 calls)
     fftw         :      0.31s CPU      0.28s WALL (    1540 calls)
     interpolate  :      0.00s CPU      0.01s WALL (      15 calls)
     davcio       :      0.00s CPU      0.00s WALL (       4 calls)
 
     Parallel routines

     Hubbard U routines
     new_ns       :      0.00s CPU      0.00s WALL (      14 calls)
     vhpsi        :      0.00s CPU      0.00s WALL (     180 calls)

     PAW routines
     PAW_pot      :      0.42s CPU      0.42s WALL (      15 calls)
     PAW_symme    :      0.00s CPU      0.00s WALL (      29 calls)
 
     PWSCF        :      2.11s CPU      2.13s WALL

 
   This run was terminated on:  18: 4:40  28Nov2019            

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