Re: [Phonopy-users] Error when create a FORCE-SET file
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Re: [Phonopy-users] Error when create a FORCE-SET file
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From: Martin B. <mar...@tu...> - 2019-05-17 15:11:46
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Glad I could help, best regards, Martin. Am Sat, 18 May 2019 00:05:30 +0900 schrieb Luong Huu Duc <161...@st...>: > Thank you so much Dr. Martin! > Your suggestion made me check more carefully my setting. And I found > that DIM in band.conf was not correct which I used supercell of > 2x2x2. Now it seems to work fine. > Best wishes and regards! > Luong Huu Duc > > Vào Th 6, 17 thg 5, 2019 vào lúc 23:34 Martin Bäker < > mar...@tu...> đã viết: > > > Since you got the message > > RuntimeError: Number of forces is not consistent with supercell > > setting. > > > > I suspect that you did not create all the necessary > > subdirectories/fiels (or perhaps you used a wildcard and phonopy > > saw too many vasprun.xml-files?) > > > > On Fri, 17 May 2019 22:27:25 +0900 > > Luong Huu Duc <161...@st...> wrote: > > > > > RuntimeError: Number of forces is not consistent with supercell > > > setting. > > > > -- > > Priv.-Doz. Dr. Martin Bäker > > Institut für Werkstoffe > > Technische Universität Braunschweig > > Langer Kamp 8 > > 38106 Braunschweig > > Germany > > Tel.: 00-49-531-391-3065 > > Fax 00-49-531-391-3058 > > e-mail <mar...@tu...> > > > > http://www.tu-braunschweig.de/ifw/institut/mitarbeiter/baeker > > http://www.scienceblogs.de/hier-wohnen-drachen > > Twitter: @Drachenblog > > > > > > _______________________________________________ > > Phonopy-users mailing list > > Pho...@li... > > https://lists.sourceforge.net/lists/listinfo/phonopy-users > > -- Priv.-Doz. Dr. Martin Bäker Institut für Werkstoffe Technische Universität Braunschweig Langer Kamp 8 38106 Braunschweig Germany Tel.: 00-49-531-391-3065 Fax 00-49-531-391-3058 e-mail <mar...@tu...> http://www.tu-braunschweig.de/ifw/institut/mitarbeiter/baeker http://www.scienceblogs.de/hier-wohnen-drachen Twitter: @Drachenblog |
