[Wien] optimization(error)

Udai Pratap Verma upv at airtelbroadband.in
Mon Jan 28 15:40:16 CET 2008


Dear wien2k user's I am getting some error message during optimization
of lattice parameter.

My case spin polarised.

I have edit optimize.job file as
 
 #    cp  $i.clmsum CrAs.clmsum
 #    x dstart 
      x dstart -c
 #    run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm
      runsp_lapw -ec 0.0001
 #    min -I -j "run_lapw -I -fc 1.0 -i 40 "
 #    run_lapw -ec 0.0001

Error in uplapw1.error

'INILPW' - can't open
unit:18                                                
 'INILPW' -   filename:
CrAs.vspup                                        
 'INILPW' -          status: old          form:
formatted                      
 'LAPW1' - INILPW aborted unsuccessfully.

Thanking you
U.P. Verma




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