Thanks. I will check and inform you. With best, Morteza On Monday, November 14, 2022, 06:07:30 PM GMT+3:30, Park, Ken <kenneth_p...@baylor.edu> wrote: #yiv2702411242 filtered {}#yiv2702411242 filtered {}#yiv2702411242 filtered {}#yiv2702411242 filtered {}#yiv2702411242 p.yiv2702411242MsoNormal, #yiv2702411242 li.yiv2702411242MsoNormal, #yiv2702411242 div.yiv2702411242MsoNormal {margin:0in;font-size:11.0pt;font-family:sans-serif;}#yiv2702411242 a:link, #yiv2702411242 span.yiv2702411242MsoHyperlink {color:blue;text-decoration:underline;}#yiv2702411242 span.yiv2702411242EmailStyle19 {font-family:sans-serif;color:windowtext;}#yiv2702411242 .yiv2702411242MsoChpDefault {font-size:10.0pt;}#yiv2702411242 filtered {}#yiv2702411242 div.yiv2702411242WordSection1 {} Prof. Jamal, Thank you for your reply. I just emailed you with the requested files. I also have included *.outputeos, which was used to calculate the elastic moduli at 0 GPa. Sincerely, Ken From:Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Morteza Jamal via Wien <wien@zeus.theochem.tuwien.ac.at> Date: Monday, November 14, 2022 at 4:22 AM To: wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at> Cc: m_jama...@yahoo.com <m_jama...@yahoo.com> Subject: Re: [Wien] ,IRelast: incorrect structure for e=0.3 in C44 for TiO2 I think your calculations for e=0 have not converged very well (-ec 0.0001 -cc 0.01).
Please send your data( Sty*.struct, Sty*.scf, original struct files) as a tar and zip files till check them (m_jama...@yahoo.com) Please see: https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point.mkv&data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=WndJt8YFQEZEZnmrS%2FaV%2B%2BteHVXOB3wVrvuNpdZqU14%3D&reserved=0 https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwien2k.at%2Freg_user%2Funsupported%2Fbad-point-2022.mkv&data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=mJ07zZkBZJ0ON3RoDgSwYKxbhmZTrpzqsKF0zAgZhME%3D&reserved=0 With best, Morteza _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fzeus.theochem.tuwien.ac.at%2Fmailman%2Flistinfo%2Fwien&data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=xHML2MtlzslkPEKZITxMc4nK7UuRy5WZ%2BdwmyIFcHzc%3D&reserved=0 SEARCH the MAILING-LIST at: https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at%2Findex.html&data=05%7C01%7CKenneth_Park%40baylor.edu%7Cf394a2f7f81547ab232508dac62a246f%7C22d2fb35256a459bbcf4dc23d42dc0a4%7C0%7C0%7C638040181593020316%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=IjbH2eEs14q5IeNvPTN9%2FVwh92JRYvCfZFpM9R75Ilg%3D&reserved=0
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