[QE-users] [External Email] Be doped hBN
Hari Paudyal
hpaudya1 at binghamton.edu
Sat Aug 8 16:18:30 CEST 2020
Namaste Neeraj Ji,
There are many reasons for the failed convergence. Some of them are because
of the small values of ecut/ecutrho you are using, k-mesh that may not be
enough and sometimes you need to decrease mixing_beta too.
I hope working on these parameters may help you.
Best wishes,
Hari Paudyal
On Sat, Aug 8, 2020 at 3:59 AM Neeraj Kulhari <neerajkulhari041993 at gmail.com>
wrote:
> 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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