[Wien] Job initialization

[Peter Blaha]

I'd recommend to copy the file and continue.
In general I'd expect only a small influence,
but for consistency ...

John Appleton schrieb:
> Dear Prof. Blaha,
> When I'm preparing big jobs, I first initialize
> with w2web up to "x kgen". Then I continue
> the initialization and subsequent execution
> by adding the following 5 lines to by pbs
> job script:
>  
> x dstart -c
> cp case.in0_std case.in0
> x dstart -c -up
> x dstart -c -dn
> runsp_lapw -i 100 -cc 0.0001 -p
>  
> In some of my jobs, I forgot to inclue line 2,
> i.e., "cp case.in0_std case.in0." Is that
> going to affect my results? The jobs have
> already converged. Should I now copy
> case.in0_std to case.in0 and continue
> from there?
>  
> Thank you.
>  
> 
> 
>  
>       
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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