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
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