[Wien] Error while treating Sm 4f states as core

Dear All, I am trying to perform non-magnetic calculations for SmBi treating Sm 4f electrons in the core region. I have followed the example given for Yb by Prof. Blaha. The steps that I have performed are as follows. I performed a normal non-magnetic scf calculation using run_lapw and from there

Re: [Wien] case.inop file

This is the upper limit of k-points and used onlyfor debugging or analysis. Leave it as it is. Regards Am 19.10.2019 um 12:34 schrieb Peeyush kumar kamlesh: Sir, In optical properties calculation I used k mesh of (21x21x21=9261). But when I edit case.inop file it shows 9 k point by defaul

[Wien] case.inop file

Sir, In optical properties calculation I used k mesh of (21x21x21=9261). But when I edit case.inop file it shows 9 k point by default. Should I change it to 9261 or it is ok with the default points? Regards ___ Wien mailing list Wien@zeus.theochem.tu