[Wien] Problem with qtl program in wien2k-13

[Peter Blaha]

Most likely the problems come from using   SCRATCH   and/or  a queuing 
system, but also some inconsistent definitions of SCRATCH or number of 
cores could cause the problem ???

In general, so far it is not easy to run programs like   qtl (or x lapw2 
-qtl) in a new job, after the scf cycle has been finished in a previous job.

Quite commonly, you will use different nodes in the new job and often 
even the SCRATCH directory might be different, so that the vector-files 
are not available anymore. In addition, the qtl program uses .processes
generated from the last lapw1 call and the nodes may be completely 
different from the present ones.

Thus at present I'd recommend to rerun
x lapw1 -p
x lapw2 -p -fermi
x qtl -p


In the next release it should be possible to circumvent this problem using:

x lapw1 -p -d     (which will setup the necessary control files for the 
new host-list, without running the actual "long" lapw1 step)



On 10/29/2013 12:59 AM, B. Prijamboedi wrote:
> Dear wien2k developers and users,
>
> I have installed wien2k ver. 13 in a cluster computer. which consists of
> several nodes and compiled with ifort compiler and using local scratch
> folder. I tested the package in our system using TiC structure.
> Everything is running well except when I run "x qtl -p" or "x qtl
> -telnes -p" and I got the following error:
>
> running QTL in parallel mode
> calculating QTL's from parallel vectors
> QTL - Error
> 0.000u 0.000s 0:00.02 0.0%	0+0k 0+56io 0pf+0w
>
> The error file showed:
>
>   'QTL' - can't open unit:  9
>   'QTL' -        filename: /home/wfile/wscra/wsboedi/tic.vector
>   'QTL' -          status: UNKNOWN      form: UNFORMATTED
>
> I tried to find the error, but I cannot determine it. However, when I
> switched back to wien2k ver. 12 and run the same command on the same
> case (folder), the qtl program of wien2k ver. 12 run perfectly.
>
> Your help to fix this problem is appreciated.
>
> Best regards,
>
> --
> Bambang Prijamboedi
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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