[Wien] optimization !
gsabo at crimson.ua.edu
Wed Apr 24 16:14:56 CEST 2013
Did you comment "run_lapw" line in step 2?
On 4/24/2013 7:53 AM, ben amara imen wrote:
> I work on compound which have a spinel crystal structure and I'm
> trying to optimize its lattice parameters.
> 1) I choose some % and I have done 'xoptimiz'
> 2) then in 'edit optmiz.job' , I have uncommented : *) xdstart-up #c
> *) xdstart-dn #c
> *) runsp_lapw
> 3) then I run optimiz.job
> BUT I have this error !!!!!
> error in LAPW1
> 'INILPW' - can't open unit: 18
> 'INILPW' - filename: essai.vsp
> 'INILPW' - status: old form: formatted
> 'LAPW1' - INILPW aborted unsuccessfully.
> Can someone tell me please if my steps that I have done are right???
> and where is the problem
> thanks in advance
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