Re: [Wien] problem in creating input for dmftproj from wien2k

Dear sir, I have just taken TiC example from user guide and run for non-spin polarised calculation. Regards wasim On Tue, Apr 30, 2013 at 12:12 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Mixing spin-polarized and non-spinpolarized calculations ?? (run_lapw and

Re: [Wien] problem in creating input for dmftproj from wien2k

Dear sir sorry for asking silly question . I have created almblm.coeff. This is the output file root@chimera:~/new_calculation# x lapw2 -almd U|U : 1 01.00 U|U_dot : 1 00.00 U_dot|U_dot : 1 00.014008 0 2 F T F 0

[Wien] question about optical transitions in the solid

Dear Wien2k users i have a question about selection rule, in optical transitions a selection rule, or transition rule, formally constrains the possible transitions of a system from one state to another delta l= +- 1. it's OK only for transitions in the same atom or in all the solid? so if

Re: [Wien] question about optical transitions in the solid

In a solid (or a molecule) you have orbital overlap, i.e. orbital character mixing. Thus the initial and final states are not purely Oxygen and Metal (due to the covalency). For instance, the O(p) band will have a small M(d) character if the d orbital contribute to the bonding. Thus you will

[Wien] Error While calculating QTL

Dear Wien2k users I already made ​​this calculation with the previous versions of WIEN2k without problem, now with the new machine and the latest Wien2k version. I have this error only when i calculate QTL x lapw2 -qtl -up -p running LAPW2 in parallel mode calculating QTL's from parallel

Re: [Wien] reg: wannier function

Thank you Sir, For your reply. I could understand, that I have to adjust the case.wplotin file. I have ran the SrVO3 compounds, And I have got the result. Now what I am trying for is the prototype structure, ABY3 type Here is the my case_centres.xyz X 7.70968951 0.69339674