[Pw_forum] problem of the convergence in surface calculation of magnetic insulator

[Sonu Kumar]

On Fri, Nov 16, 2012 at 10:02 AM, <yukihiro_okuno at fujifilm.co.jp> wrote:

Hi Okuno,

>
> &system
> ibrav=4
> celldm(1)=20.0
> celldm(3)=3.93844842285
> nat=64
> ntyp=4
> nbnd=320
> ecutwfc =50.0
> ecutrho = 500.0
> nspin = 2
> starting_magnetization(1) = 0.0
> starting_magnetization(2) = 3.0
> starting_magnetization(3) = -3.0
>
any reasonable guess with -1 < starting_magnetization(type of atom) < 1
and further checking with a range of values (with +/- magnetization) would
be much better to explore the different configurations.

> starting_magnetization(4) = 0.0
> degauss=0.01
> lda_plus_u = .TRUE.
> occupations='smearing'
> smearing='gauss'
> degauss=0.05
> Hubbard_U(2) = 5.0
> Hubbard_U(3) = 5.0
> /
> &electrons
> conv_thr = 1e-7,
> mixing_mode = 'plain'
> mixing_beta=0.1,
> /
>
> Sincerely,
>
> Yukihiro Okuno.
>

Good Luck !!

 Sonu Kumar
 Phd Student, Physics Department
 Indian Institute of Technology, Delhi-110016, India
 mail: 1009ukumar at gmail.com
 web:-http://www.iitd.ac.in/


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