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> on behalf of Xavier Rocquefelte <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><mailto:wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041...@gmail.com><mailto: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<mailto: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<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of shamik chakrabarti <shamik15041...@gmail.com<mailto: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<mailto: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 list Wien@zeus.theochem.tuwien.ac.at<mailto: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 -- ------------------------ Institut des Sciences Chimiques de Rennes (ISCR) Univ Rennes - CNRS - UMR6226, France https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier ------------------------ ICAMM2019 : VASP Workshop and International Materials Modelling Conf June 26-July 3 2019, Rennes France icamm2019.sciencesconf.org : Registration opening soon, see you there!
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