[Wien] optimization !

ben amara imen imen.benamara5 at gmail.com
Wed Apr 24 15:53:27 CEST 2013


hello!
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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