[Wien] Error in lapw0

[Peter Blaha]

You must learn a few basics of wien2k.

After installation of wien2k on your laptop, execute   userconfig_lapw
This will setup the environment, such that you can run wien2k in any directory
(but NEVER in "WIENROOT" (your installation directory).

I guess all your files are named    atype.*

Then, you must do the calculations always in a directory named   atype.

WIEN2k has lots of timings implemented itself.

The "x" command has a time statement in it and gives you the time anyway.

run_lapw -i 1    executes all steps and writes the timings into case.dayfile.

In addition, all major outputfiles (case.output0/1/2) have detailed timing information
in it.

And finally: when you edit case.in1, it affects the time of lapw1 (and maybe later of lapw2),
but not of lapw0.

> Currently, I am running Wien2k on my laptop. My goal is to find the time taken at various stages (lapw0, lapw1, lapw2,sumpara) in the workflow of wien2k.
>
> The steps that I followed are:
>
> cp atype/*.* .
>                      head -2 atype.in1 | split -1
>                      cat xab | sed "s/.\../5.5/g" >> xaa
>                      tail -24 atype.in1 >> xaa
>                      cat xaa > atype.in1
>                      rm xa*
>              time -p x -d lapw0
>              time -p lapw0 lapw0.def
>
> time -p x -d lapw0 generates lapw0.def. But, time -p lapw0 lapw0.def produces a single line of error namely LAPW0 - Error.
>
> The content of lapw0.error is as follows
>
>   'LAPW0' - can't open unit:  5
>   'LAPW0' -        filename: wien2k.32bits.in0
>   'LAPW0' -          status: old          form: formatted
>
> What is the reason for this error? Could somebody please guide me through this.
>
> Thanks for any guidance/help
> Hope everybody is having a good day!!
>
> Regards,
> *Thaha Muhammed*
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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