Dear Xavier Sir,
With the modified cif file & origin choice one, I get the
structure as attached herewith this mail. Kindly let me know if it is the
structure you are asking for. I am using wien2k 19.1.with regards On Thu, 4 Jun 2020 at 13:30, Tran, Fabien <fabien.t...@tuwien.ac.at> wrote: > With your modified cif file, I obtain at the end of init_lapw a struct > file which has two atoms per cell. Since there is no atoms at the corners, > it is visually not 100% clear that it is the correct beta-Sn, but I guess > it is (?). > > I am wondering where the problem with original cif file comes from. From > cif2struct or a non-conventional format of the cif file? Maybe Peter knows. > > ________________________________________ > From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Xavier > Rocquefelte <xavier.rocquefe...@univ-rennes1.fr> > Sent: Thursday, June 4, 2020 9:28 AM > To: wien@zeus.theochem.tuwien.ac.at > Subject: Re: [Wien] Structure optimization of Beta -Sn > > Indeed, I used the one from VESTA! Yesteray night I was working in > parallel ;) > > Here is the file I previously sent with modification by hand ... the cif > format was not totally supported by cif2struct. > > Regards > > Xavier > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
Beta_Sn_final_V.struct
Description: Binary data
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