Re: [Wien] charge fluctuation

​Thank you very much for your consideration.___ Wien mailing list 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

[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

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

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

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

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

[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

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