hii Shamik, open the cif file in VESTA and then export it again as a cif file. This new cif file should work. Regards Bhamu
On Thu, Jun 4, 2020 at 12:43 PM Xavier Rocquefelte < xavier.rocquefe...@univ-rennes1.fr> wrote: > Dear Fabien > > This is strange... Perhaps a conversion problem. Yes I have used the > following cif file and cif2struct works for me! > > Regards > > Xavier > > > > Le 04/06/2020 à 09:10, Tran, Fabien a écrit : > > Dear Xavier, > > I read your email from yesterday, but I thought that his struct file was > correct, because I got the same struct file from this cif file: > > http://rruff.geo.arizona.edu/AMS/download.php?id=13353.cif&down=cif > > But you are right; if I visualize it, I can see that it is not beta-Sn. > Besides, I can not convert cif to struct other cif files like the one that > you sent. With cif2struct, I get "unknown space group name: I41/amds" and > no struct file is generated. > > Did cif2struct work for you? > > > > ------------------------------ > *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> > <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Xavier Rocquefelte > <xavier.rocquefe...@univ-rennes1.fr> <xavier.rocquefe...@univ-rennes1.fr> > *Sent:* Wednesday, June 3, 2020 11:54 PM > *To:* wien@zeus.theochem.tuwien.ac.at > *Subject:* Re: [Wien] Structure optimization of Beta -Sn > > > Dear Fabien, > > I explained to Shamik that the structure he was using was not correct. > > I also sent cif and struct file. > > See below a proper case.struct file. > > Shamik could you please send email only to the wienlist to avoid multiple > answers from the list and many people trying to help you without having all > the details? > > > blebleble > B LATTICE,NONEQUIV.ATOMS: 1 141 I41/amd > MODE OF CALC=RELA unit=bohr > 11.019938 11.019938 6.011975 90.000000 90.000000 90.000000 > ATOM 1: X=0.50000000 Y=0.25000000 Z=0.12500000 > MULT= 2 ISPLIT=-2 > 1: X=0.00000000 Y=0.25000000 Z=0.37500000 > Sn1 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50. > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > 16 NUMBER OF SYMMETRY OPERATIONS > 1 0 0 0.00000000 > 0 1 0 0.00000000 > 0 0 1 0.00000000 > 1 > -1 0 0 0.50000000 > 0-1 0 0.00000000 > 0 0 1 0.50000000 > 2 > 0-1 0 0.25000000 > 1 0 0 0.75000000 > 0 0 1 0.25000000 > 3 > 0 1 0 0.25000000 > -1 0 0 0.25000000 > 0 0 1 0.75000000 > 4 > -1 0 0 0.50000000 > 0 1 0 0.00000000 > 0 0-1 0.50000000 > 5 > 1 0 0 0.00000000 > 0-1 0 0.00000000 > 0 0-1 0.00000000 > 6 > 0 1 0 0.25000000 > 1 0 0 0.75000000 > 0 0-1 0.25000000 > 7 > 0-1 0 0.25000000 > -1 0 0 0.25000000 > 0 0-1 0.75000000 > 8 > -1 0 0 0.00000000 > 0-1 0 0.00000000 > 0 0-1 0.00000000 > 9 > 1 0 0 0.50000000 > 0 1 0 0.00000000 > 0 0-1 0.50000000 > 10 > 0 1 0 0.75000000 > -1 0 0 0.25000000 > 0 0-1 0.75000000 > 11 > 0-1 0 0.75000000 > 1 0 0 0.75000000 > 0 0-1 0.25000000 > 12 > 1 0 0 0.50000000 > 0-1 0 0.00000000 > 0 0 1 0.50000000 > 13 > -1 0 0 0.00000000 > 0 1 0 0.00000000 > 0 0 1 0.00000000 > 14 > 0-1 0 0.75000000 > -1 0 0 0.25000000 > 0 0 1 0.75000000 > 15 > 0 1 0 0.75000000 > 1 0 0 0.75000000 > 0 0 1 0.25000000 > 16 > > > > > > Le 03/06/2020 à 21:38, Tran, Fabien a écrit : > > Using a RKmax above 7 should not lead to completely wrong results. > One important point is how the lattice constants a and c were varied. In a > meaningful way? > > > ------------------------------ > *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> > <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti > <shamik15041...@gmail.com> <shamik15041...@gmail.com> > *Sent:* Wednesday, June 3, 2020 8:40 PM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] Structure optimization of Beta -Sn > > Dear Dr. Tran, > > I have used both plain GGA & nlvdw independently & in > both cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 7 for > GGA. Do you think moving to larger Rmt*Kmax may solve the problem? I am > currently going through the literature you have sent.. > > with regards, > > On Wed, 3 Jun 2020 at 23:53, Tran, Fabien <fabien.t...@tuwien.ac.at> > wrote: > >> At first sight you struct file seems ok, but this is difficult to help >> you without more details. For instance: Which functional have you used? Are >> you keeping the c/a ratio fixed? Have you looked into the literature: >> >> https://aip.scitation.org/doi/abs/10.1063/1.4948434 >> >> >> ------------------------------ >> *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of >> shamik chakrabarti <shamik15041...@gmail.com> >> *Sent:* Wednesday, June 3, 2020 8:06 PM >> *To:* A Mailing list for WIEN2k users >> *Subject:* [Wien] Structure optimization of Beta -Sn >> >> Dear wien2k users, >> >> I am trying to optimize the structure of >> Beta - Sn. However, even after 20% increment of the volume there is no sign >> of energy minima. I am attaching the struct file herewith this mail >> for your consideration. >> >> Looking forward to hearing from you. >> >> with regards, >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> _______________________________________________ >> 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 > 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 >
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