Re: [Wien] ELASTIC CONSTANTS OF CUBIC COMPOUND

I have sent you email with step by step guide already got from Gavin Abo. As the file size is big so can not go through this email. On Sun, Dec 20, 2015 at 8:01 AM, Nazia Erum wrote: > Hello, > Prof. Blaha and wien2k user, > > I want to calculate cubic constants of a cubic perovskite compound w

[Wien] Space Group 12 C2/m

Dear WIEN2k users and developers I think I found a curious fault in WIEN2k; I am working with a pyrochlore structure; Sm2TaInO7 SG 227 Sm 0 0 0 sof 1 Ta 1/2 1/2 1/2 sof 0.5 In 1/2 1/2 1/2 sof 0.5 O 0.8302 5/8 5/8 sof 1 O 7/8 7/8 7/8 sof 1 but since I cannot put 1/2 In and 1

Re: [Wien] MBJ, case.in0_grr

Dear Tran Yes . I ran it again and achieved the same results with the two different case.in0_grr . (sorry for my delay ) Thanks a lot. Shima M.Pourrad On Sat, Dec 19, 2015 at 11:28 AM, wrote: > I don' fully understand you explanantions. Finally, are the results > with the two different case.in