Re: [Wien] Error in init_lapw

Thank you very much sir for the kind reply . On Tue, Sep 22, 2015 at 3:37 PM, pieper wrote: > Dear Paresh, > > your initial .struct is almost certainely wrong. The WARNINGs from nn > indicate that you put two different atoms at the same locations, probably > by entering

Re: [Wien] Error in init_lapw

I am afraid nobody can answer you as there are no information and the message is unclear: 22.09.2015 10:12, Paresh Chandra Rout wrote: I am facing a warning message while setting nn-bondlength as follows nn(12:18:17) specify nn-bondlength factor: ... 2 WARNING: Mult not equal. PLEASE CHECK

Re: [Wien] Error in init_lapw

Dear Paresh, your initial .struct is almost certainely wrong. The WARNINGs from nn indicate that you put two different atoms at the same locations, probably by entering them into equivalent crystalografic positions. Take nn's WARNINGs seriously: your calculations will almost certainely crash