[QE-users] POSCAR to QE input

[Giovanni Pizzi]

Hi,
If you don’t want to run from the command line, or don’t want to install code, you can also use directly the web tool "Quantum ESPRESSO input generator" that we have published on the Materials Cloud:
https://www.materialscloud.org/work/tools/qeinputgenerator

We have already interfaced it with the ASE parser to read VASP POSCAR files.

In addition to providing you the QE input, the input generator will also suggest you good initial parameters and pseudos for your simulation - we have tested them, but please provide feedback as indicated on the page if you feel the suggested values for pseudos and cutoffs (from the SSSP<https://www.materialscloud.org/discover/sssp/>), k-points, smearing, starting magnetisation … are not optimal.

Best,
Giovanni

--
Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi



On 6 May 2020, at 11:29, Hongyi Zhao <hongyi.zhao at gmail.com<mailto:hongyi.zhao at gmail.com>> wrote:



Offermans Willem <willem.offermans at vito.be<mailto: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<mailto:Willem.Offermans at Vito.be>

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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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--
Hongyi Zhao <hongyi.zhao at gmail.com<mailto:hongyi.zhao at gmail.com>>
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