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.z...@gmail.com<mailto:hongyi.z...@gmail.com>> wrote: Offermans Willem <willem.offerm...@vito.be<mailto:willem.offerm...@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.offerm...@vito.be<mailto:willem.offerm...@vito.be> <vito.jpg> On 6 May 2020, at 07:13, Poonam Kaushik <poonamkaushi...@gmail.com<mailto:poonamkaushi...@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. _______________________________________________ Quantum ESPRESSO is supported by MaX (https://eur02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Cwillem.offermans%40vito.be%7C562b15aa04104517fdfd08d7f17c63f0%7C9e2777ed82374ab992782c144d6f6da3%7C0%7C0%7C637243388865544165&sdata=m6L%2BoAn32eQrlruJL2YvpmAKVsSJ3aeelpHwBmOXsew%3D&reserved=0) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Cwillem.offermans%40vito.be%7C562b15aa04104517fdfd08d7f17c63f0%7C9e2777ed82374ab992782c144d6f6da3%7C0%7C0%7C637243388865544165&sdata=0Wfx5W%2B6FCV11aAPVXU7qbl9BSBc1XAwYmB68ucq%2BLI%3D&reserved=0 VITO Disclaimer: http://www.vito.be/e-maildisclaimer _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users -- Hongyi Zhao <hongyi.z...@gmail.com<mailto:hongyi.z...@gmail.com>> _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users
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