[Pw_forum] Silicon 111 surface

[shantanu agnihotri]

Hi,
    Have you relaxed/VC-relaxed the structure earlier doing scf? Also, you
can try with reduced conv_thr.

Best,

On Thu, Feb 23, 2017 at 11:29 AM, Ubaid Mohd <onlymubaid at gmail.com> wrote:

> Hi,
>
> I am trying to scf calculation of silicon(111)_Indium  and the total force
> on the atom is not converging. Initially, the scf cycle itself was not
> converging.
> What is wron with my input file.
> Thanx,
> Ubaid
>
>
>
>
> Input File
>
>
> &CONTROL
>   calculation='scf',
>   outdir='Pwscf',
>   prefix='Si_In',
>   pseudo_dir='.',
>   verbosity='low',
> /
>
> &SYSTEM
>   ibrav=0,
>   celldm(1)=7.2565749368d0,
>   nat=7,
>   ntyp=2,
>   ecutwfc=90,
>   input_dft='PBE',
>   occupations='smearing',
>   smearing='mv',
>   degauss=0.005d0,
> /
>
> &ELECTRONS
>   conv_thr=1d-06,
>   mixing_beta=0.7d0,
> /
>
> ATOMIC_SPECIES
>   In 114.818000d0 In.pbe-d-rrkjus.UPF
>   Si  28.085500d0 Si.pbe-n-rrkjus_psl.0.1.UPF
>
> ATOMIC_POSITIONS {crystal}
>   Si   0.1708493746d0   0.3787081237d0   0.2302895286d0
>   Si   0.8375160412d0   0.7120414570d0   0.3136228619d0
>   Si   0.8375160412d0   0.7120414570d0   0.5636228619d0
>   Si   0.5041827079d0   1.0453747903d0   0.6469561953d0
>   Si   0.5041827079d0   1.0453747903d0   0.8969561953d0
>   Si   0.1708493746d0   0.3787081237d0   0.9802895286d0
>   In   0.2708493746d0   0.4787081237d0   0.3397104714d0
>
> K_POINTS {automatic}
>  5 5 5 0 0 0
>
> CELL_PARAMETERS {alat}
>   1.000000000000d0  0.000000000000d0  0.000000000000d0
>   -0.500000000000d0  0.866025403784d0  0.000000000000d0
>   0.000000000000d0  0.000000000000d0  2.449489742783d0
>
>
>
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>



-- 
Shantanu Agnihotri
Graduate student
NANOLAB at IITK

"ॐ असतो मा सद्गमय । तमसो मा ज्योतिर्गमय ।।
मृत्योर्मामृतं गमय । ॐ शान्ति शान्ति शान्ति ।।"
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