[QE-users] POSCAR to QE input

[Stefano de Gironcoli]

dear Poonam,

it would be helpful if you describe the meaning of each term in the 
input for those not familiar with POSCAR format..

as for QE this is described, for instance, in 
https://www.quantum-espresso.org/Doc/INPUT_PW.html

best

stefano

On 06/05/20 07:13, Poonam Kaushik 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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