[QE-users] POSCAR to QE input

[Hongyi Zhao]

Offermans Willem <willem.offermans at vito.be> 于2020年5月6日周三 下午3:44写道：

> Hi Poonam Sharma and QE friends,
>
> You might consider using ASE (https://wiki.fysik.dtu.dk/ase/) for this.
>
> From the top of my head:
>
> ase convert -i vasp -o espresso POSCAR system.pwi
>

It's used as follows, say for printing on stdout:

$ ase convert -i vasp -o espresso-in FeS.POSCAR -

Regards

>
> or something similar.
>
> Try at least the following commands for information:
>
> ase convert --help
>
> ase info --formats
>
>
>
> Met vriendelijke groeten,
> Mit freundlichen Grüßen,
> With kind regards,
>
>
> Willem Offermans
> Researcher Electrocatalysis SCT
> VITO NV | Boeretang 200 | 2400 Mol
> Phone:+32(0)14335263 Mobile:+32(0)492182073
>
> Willem.Offermans at Vito.be
>
>
> On 6 May 2020, at 07:13, Poonam Kaushik <poonamkaushik40 at gmail.com> wrote:
>
> Dear all,
> I want to convert a POSCAR file into the QE input file. I would be very
> grateful if somebody helps or give suggestions.
> Fe1 S1
>    1.0000000000000000
>      5.9487492159093023   -0.0000000000000000   -0.0000000000000000
>     -2.9743746079546511    5.1517679417117126    0.0000000000000000
>     -0.0000000000000000    0.0000000000000000   11.7211034581915818
>    Fe   S
>     12    12
> Direct
>   0.3954866316692124  0.0721204949184797  0.1217724210678790
>   0.9278795160815250  0.3233661487507409  0.1217724210678790
>   0.6766338512492591  0.6045133683307876  0.1217724210678790
>   0.3954866316692124  0.0721204949184797  0.3782275859321179
>   0.9278795160815250  0.3233661487507409  0.3782275859321179
>   0.6766338512492591  0.6045133683307876  0.3782275859321179
>   0.0721204949184797  0.3954866316692124  0.8782275859321180
>   0.3233661487507409  0.9278795160815250  0.8782275859321180
>   0.6045133683307876  0.6766338512492591  0.8782275859321180
>   0.0721204949184797  0.3954866316692124  0.6217724140678820
>   0.3233661487507409  0.9278795160815250  0.6217724140678820
>   0.6045133683307876  0.6766338512492591  0.6217724140678820
>  -0.0000000000000000 -0.0000000000000000  0.0000000000000000
>  -0.0000000000000000 -0.0000000000000000  0.5000000000000000
>   0.3333333429999996  0.6666666870000029  0.0251416953082458
>   0.3333333429999996  0.6666666870000029  0.4748582936917498
>   0.6666666870000029  0.3333333429999996  0.9748582936917498
>   0.6666666870000029  0.3333333429999996  0.5251417063082502
>   0.6643064194527374  0.9999477489745914  0.2500000000000000
>   0.0000522750254107  0.6643586704781460  0.2500000000000000
>   0.3356412995218515  0.3356935805472627  0.2500000000000000
>   0.9999477489745914  0.6643064194527374  0.7500000000000000
>   0.6643586704781460  0.0000522750254107  0.7500000000000000
>   0.3356935805472627  0.3356412995218515  0.7500000000000000
> Thanks,
> Poonam S
>
>
>
>
> -------------------------------------------------------------------------------------------------
> Poonam Sharma
> Research Scholar
> Department of Physics
> Indian Institute of Technology Bombay
> Mumbai - 400076
> India.
>
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-- 
Hongyi Zhao <hongyi.zhao at gmail.com>
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