[QE-users] POSCAR to QE input

[Offermans Willem]

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

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<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 6 May 2020, at 07:13, Poonam Kaushik <poonamkaushik40 at gmail.com<mailto: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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