Offermans Willem <[email protected]> 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 > > [email protected] > > > On 6 May 2020, at 07:13, Poonam Kaushik <[email protected]> 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 [email protected] > > 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) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Hongyi Zhao <[email protected]>
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