[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?
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200808/c97ae20a/attachment.html>


More information about the users mailing list