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: pbl...@theochem.tuwien.ac.at
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