[QE-users] Be doped hBN

[Neeraj Kulhari]

Namaskar,
This is my input Scf file for BN


&CONTROL
                 calculation = 'scf',
                restart_mode = 'from_scratch',
                      outdir = './',
                  pseudo_dir = '../pseudo/',
                      prefix = 'BN',
                     tstress = .true.,
                     tprnfor = .true.
 /
 &SYSTEM
                       ibrav = 0
                         nat = 72
                        ntyp = 3
                     ecutwfc = 34
                     ecutrho = 440

 /
 &ELECTRONS
               conv_thr = 1.0D-8
               mixing_beta = 0.7

 /


ATOMIC_SPECIES
  Be   9.0122    Be.pbe-n-rrkjus_psl.1.0.0.UPF
  B    10.711    B.pbe-n-rrkjus_psl.1.0.0.UPF
  N    14.006    N.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS crystal
Be      0.00000000000000      0.44444400000000      0.25000000000000
Be     -0.00000000000000      0.55555600000000      0.75000000000000
Be      0.50000000000000      0.94444400000000      0.25000000000000
Be      0.50000000000000      0.05555600000000      0.75000000000000
B      0.33333300000000      0.11111100000000      0.25000000000000
B      0.66666700000000      0.88888900000000      0.75000000000000
B      0.66666700000000      0.11111100000000      0.25000000000000
B      0.33333300000000      0.88888900000000      0.75000000000000
B      0.83333300000000      0.61111100000000      0.25000000000000
B      0.16666700000000      0.38888900000000      0.75000000000000
B      0.16666700000000      0.61111100000000      0.25000000000000
B      0.83333300000000      0.38888900000000      0.75000000000000
B      0.33333300000000      0.22222200000000      0.75000000000000
B      0.66666700000000      0.77777800000000      0.25000000000000
B      0.66666700000000      0.22222200000000      0.75000000000000
B      0.33333300000000      0.77777800000000      0.25000000000000
B      0.83333300000000      0.72222200000000      0.75000000000000
B      0.16666700000000      0.27777800000000      0.25000000000000
B      0.16666700000000      0.72222200000000      0.75000000000000
B      0.83333300000000      0.27777800000000      0.25000000000000
B      0.66666700000000      0.44444400000000      0.25000000000000
B      0.33333300000000      0.55555600000000      0.75000000000000
B      0.33333300000000      0.44444400000000      0.25000000000000
B      0.66666700000000      0.55555600000000      0.75000000000000
B      0.16666700000000      0.94444400000000      0.25000000000000
B      0.83333300000000      0.05555600000000      0.75000000000000
B      0.83333300000000      0.94444400000000      0.25000000000000
B      0.16666700000000      0.05555600000000      0.75000000000000
B      0.00000000000000      0.11111100000000      0.25000000000000
B     -0.00000000000000      0.88888900000000      0.75000000000000
B      0.50000000000000      0.61111100000000      0.25000000000000
B      0.50000000000000      0.38888900000000      0.75000000000000
B      0.00000000000000      0.22222200000000      0.75000000000000
B    -0.00000000000000      0.77777800000000      0.25000000000000
B      0.50000000000000      0.72222200000000      0.75000000000000
B      0.50000000000000      0.27777800000000      0.25000000000000
N      0.00000000000000      0.44444400000000      0.75000000000000
N     -0.00000000000000      0.55555600000000      0.25000000000000
N      0.50000000000000      0.94444400000000      0.75000000000000
N     0.50000000000000      0.05555600000000      0.25000000000000
N      0.33333300000000      0.11111100000000      0.75000000000000
N      0.66666700000000      0.88888900000000      0.25000000000000
N      0.66666700000000      0.11111100000000      0.75000000000000
N      0.33333300000000      0.88888900000000      0.25000000000000
N      0.83333300000000      0.61111100000000      0.75000000000000
N      0.16666700000000      0.38888900000000      0.25000000000000
N      0.16666700000000      0.61111100000000      0.75000000000000
N      0.83333300000000      0.38888900000000      0.25000000000000
N      0.33333300000000      0.22222200000000      0.25000000000000
N      0.66666700000000      0.77777800000000      0.75000000000000
N      0.66666700000000      0.22222200000000      0.25000000000000
N      0.33333300000000      0.77777800000000      0.75000000000000
N     0.83333300000000      0.72222200000000      0.25000000000000
N      0.16666700000000      0.27777800000000      0.75000000000000
N      0.16666700000000      0.72222200000000      0.25000000000000
N     0.83333300000000      0.27777800000000      0.75000000000000
N      0.66666700000000      0.44444400000000      0.75000000000000
N      0.33333300000000      0.55555600000000      0.25000000000000
N      0.33333300000000      0.44444400000000      0.75000000000000
N      0.66666700000000      0.55555600000000      0.25000000000000
N      0.16666700000000      0.94444400000000      0.75000000000000
N      0.83333300000000      0.05555600000000      0.25000000000000
N      0.83333300000000      0.94444400000000      0.75000000000000
N     0.16666700000000      0.05555600000000      0.25000000000000
N      0.00000000000000      0.11111100000000      0.75000000000000
N     -0.00000000000000      0.88888900000000      0.25000000000000
N      0.50000000000000      0.61111100000000      0.75000000000000
N      0.50000000000000      0.38888900000000      0.25000000000000
N      0.00000000000000      0.22222200000000      0.25000000000000
N     -0.00000000000000      0.77777800000000      0.75000000000000
N      0.50000000000000      0.72222200000000      0.25000000000000
N      0.50000000000000      0.27777800000000      0.75000000000000

K_POINTS automatic
4  2  1   0 0 0

CELL_PARAMETERS
    14.17294593423796      0.00000000000000      0.00000000000000
     0.00000000000000     24.54826045402749      0.00000000000000
     0.00000000000000      0.00000000000000     22.67671349478074

It is showing convergence not achieved after 100 iterations
What am I supposed to change?
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