[Wien] Help to resolve the problem

[Lyudmila Dobysheva]

03.11.2012 18:07, Dr. Dinesh C. Gupta wrotes:
> Commandline: ./optimize.job
> clmextrapol_lapw has generated a new CrN.clmsum
> clmextrapol_lapw has generated a new CrN.clmup
> clmextrapol_lapw has generated a new CrN.clmdn
...
>   LAPW0 END
> LAPW1 - Error
>  >   stop error
> 'INILPW' - can't open unit: 18
>   'INILPW' -        filename: CrN.vsp

Dear Dr. Dinesh C. Gupta,

It looks like you had mixed together an sp initialization and a nonsp 
run of cycles.
First, optimize.job constructed clmsum, clmup, and clmdn - that means 
you have made initialization for spin-polarized calculation.
When you came to the run of cycles, I guess, you have asked for runlapw, 
that is a non-polarized calculation.
The program lapw0 looked at files clmup and clmdn, and generated in 
accordance files of potential vspup, vspdn, vnsup, and vnsdn. But next 
program lapw1 needs, for a non-spinpolarized case, vsp and vns which are 
absent.
So, make in accordance initialization and the cycle run, either sp or nonsp.

Best wishes
   Lyudmila Dobysheva
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