Re: [Phonopy-users] Creating disp.yaml in phonopy 1.8.5
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Re: [Phonopy-users] Creating disp.yaml in phonopy 1.8.5
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From: Sooran <lor...@gm...> - 2014-08-15 07:22:41
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Dear Togo Of course I did like that.. (automatic correction in my computer changed -- to — in previous mail.) I also test with disp.conf CREATE_DISPLACEMENTS =.TRUE. DIM = 2 2 2 and phonopy disp.conf It also has same error... I check it with phonopy 1.7.6. There is no error. Best, Sooran Kim -- Sooran Kim Department of Physics Pohang University of Science & Technology (POSTECH) Pohang. Gyeongbuk. Korea 790-784 2014. 8. 15., 오후 4:13, Atsushi Togo <atz...@gm...> 작성: > In front of "dim", two hyphen characters are needed, "--dim" . > > Togo > > On Fri, Aug 15, 2014 at 12:50 PM, Sooran <lor...@gm...> wrote: >> Dear all >> >> I’m trying to create the supercell using phonopy 1.8.5 >> >> In previous versions, I have run >> “phonopy -d—dim=“2 2 2” for creating supercell to calculate phonon. >> >> But in this version, >> when I type “phonopy -d —dim=“2 2 2”, >> _ __ | |__ ___ _ __ ___ _ __ _ _ >> | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | >> | |_) | | | | (_) | | | | (_) || |_) | |_| | >> | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | >> |_| |_| |___/ >> >> 1.8.5 >> >> >> FORCE_SETS not found. >> ___ _ __ _ __ ___ _ __ >> / _ \ '__| '__/ _ \| '__| >> | __/ | | | | (_) | | >> \___|_| |_| \___/|_| >> >> I got error like above. >> >> I’m confused by this message because FORCE_SETS can be obtained after >> force calculation which needs supercell made by phonopy -d —dim=“x x x" >> >> I read the change log and I found the message >> "Supercell creation behavior may change due to the change of algorithm. >> Though it used its own independent routine, now it uses the Supercell class >> to build supercell” >> >> But I cannot find how to use supercell class…. >> >> What should I do to create supercell and disp.yaml without FORCE_SETS in >> phonopy 1.8.5? >> >> Best, >> Sooran Kim >> >> >> >> -- >> Sooran Kim >> Department of Physics >> Pohang University of Science & Technology (POSTECH) >> Pohang. Gyeongbuk. Korea 790-784 >> >> >> ------------------------------------------------------------------------------ >> >> _______________________________________________ >> Phonopy-users mailing list >> Pho...@li... >> https://lists.sourceforge.net/lists/listinfo/phonopy-users >> > > > > -- > Atsushi Togo > http://atztogo.github.com/ > atz...@gm... > > ------------------------------------------------------------------------------ > _______________________________________________ > Phonopy-users mailing list > Pho...@li... > https://lists.sourceforge.net/lists/listinfo/phonopy-users |
