[Wien] Error in lapw2 running DOS calculation in parallel mode.

[Peter Blaha]

Hard to say. Do you have the required energy files ???

ls -als *.energy*

lapw2 uses  .processes file  and not  .machines file, thus in
runs with a queuing system this may lead to problems.

I suggest a new job with

x lapw1 -p
x lapw2 -qtl -p


Am 30.10.2013 12:51, schrieb Yedu Kondalu:
> Dear Prof. Peter Blaha,
>
>      I want to do a DOS calculation for a compound, First I ran SCF calculation using 4 x 8 (= 32 processors) in my HPC and then I tried to calculate DOS with same
> configuration 4 x 8 = 32 processors  with a command x lapw2 -qtl -p in the script file. But the job terminates with an error in Lapw2.error file.
>
> The error is the following
>
> *Error in LAPW2
> *
> * 'LAPW2' - can't open unit: 30 **
>   'LAPW2' -   filename: case.energy_5
> *
> Please suggest me how to rectify above error ?
>
> Thanks in advance
>
> Regards
> Yedukondalu
>
>
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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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