[Wien] Huge volume variation in volume optimization

Dear Wien2k users, I am trying to work on volume optimization of a doped material, CdSiAsBi. The base material was CdSiAs2 and then it was doped with a bismuth atom (in a 1x1x1 supercell). The structure thus changes from tetragonal body centred (CdSiAs2) to orthorhombic body centred

[Wien] (no subject)

Dear All I am doing SCF but i get ths problem in initialization   lstart      (20:57:50)   SELECT XCPOT:   recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)                 5: LSDA                11: WC-GGA (Wu-Cohen 2006)                19: PBEsol-GGA (Perdew etal. 2008) 13   SELECT ENERGY

Re: [Wien] (no subject)

It is very likely that your case.inst file is not consistent with your case.struct. You might have been trying various things in this folder, and eventually started init_lapw with an inappropriate case.inst present? Delete case.inst, start init_lapw again, and the problem will probably have

Re: [Wien] (no subject)

Dear SIr Stefaan I make the new directory and only transferred the struct.file but getting the same problem. with best regards KKHAN On Saturday, April 5, 2014 9:07 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: It is very likely that your case.inst file is not consistent with your

Re: [Wien] (no subject)

I make the new directory and only transferred the struct.file but getting the same problem. Then please send your case.struct. Stefaan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien