Dear Xavier Sir, Thank you so much for your time & suggestions.
with regards, On Thu, 4 Jun 2020 at 14:55, Xavier Rocquefelte < xavier.rocquefe...@univ-rennes1.fr> wrote: > This last input file leads to a correct structure. > > Best regards > > Xavier > Le 04/06/2020 à 11:11, shamik chakrabarti a écrit : > > 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 > > _______________________________________________ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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 > > -- > ------------------------ > Institut des Sciences Chimiques de Rennes (ISCR) > Univ Rennes - CNRS - UMR6226, > Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier > ------------------------ > ICAMM2019 : VASP Workshop and International Materials Modelling Conf > June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org : Registration > opening soon, see you there! > > _______________________________________________ > 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
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