[Wien] asking

hi  my name is Aftab Hussaini m very new user of /wiens2k i wana ask you that how can i find the elastic and structural properties of Li2Se though i brought up the electric and DOS graphs but how to fully understand them.regards.Aftab Hussain dep of computational physics peshawar university.

Re: [Wien] EFG and MM

Dear Users Are the values of asymmetry parameter (eta) or Vxx, Vyy, Vzz printed in some file? I found VZZ001 is printed in case.scf file like :VZZ001: EFG INSIDE SPHERE 1 = 3.735466 UP TO R = 2.5 I am trying to understand http://www.wien2k.at/reg_user/faq/efg2.pdf but facing som

Re: [Wien] charge fluctuation

​Now i have another question. What about if i suppose to change for example RKmax or k-point or other parameter. I mean what is the procedure for running clmextrapol_lapw. Is the following sequence correct? 1- First i run the program with lattice parameter 6.08 or 6.98 2- save_lapw -d xxx 3- x ds

[Wien] Fwd: EFG and MM

Dear Users Are the values of asymmetry parameter (eta) or Vxx, Vyy, Vzz printed in some file? I found VZZ001 is printed in case.scf file like :VZZ001: EFG INSIDE SPHERE 1 = 3.735466 UP TO R = 2.5 I am trying to understand http://www.wien2k.at/reg_user/faq/efg2.pdf but facing som

Re: [Wien] charge fluctuation

Perhaps, someone with more experience using clmextrapol_lapw will comment later. It is the weekend and in some places it may be a holiday (Fourth of July weekend in the US). Though, you can probably get the answer to your question through trial and error. If you try the procedure and the scf

Re: [Wien] Fwd: EFG and MM

Did you read page 10 in efg2.pdf? The EFG information is outputted in case.scf0 and case.output2: /The EFG is calculated in the local coordinate system, and it is printed (in case.scf0 and// //case.output2) in this one as well as in its PAS (principal axis system) with respect to// //the loc

Re: [Wien] charge fluctuation

clmextrapol is only needed/used if the lattice and/or positions change. RKMAX changes require nothing. k-point sampling requires nothing except with -HF RMT changes require clminter. Best/safest is to always save the old version --- Professor Laurence Marks Department of Materials Science and

Re: [Wien] asking

For studying elastic properties, there are several programs that you can choose from. a) ELAST: See section "8.5 ELAST (Elastic constants for cubic cases)" on page 141 in the WIEN2k 14.2 usersguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ] b) IRelast: See section "8.8 IRelast