Did you comment "run_lapw" line in step 2?
On 4/24/2013 7:53 AM, ben amara imen wrote:
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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
