[Wien] QTL after parallel SCF

[Dan Maftei]

Hi,

And thank your for your reply. Running "x lapw2 -qtl -up/-dn -p" with 
parallel vectors stored locally works fine.

Regards,
Dan.

Robert Laskowski wrote:
> hi,
> lapw2 in qtl mode run as a single program, therefore it needs vectores stored locally. 
> You can  set  SCRATCH in your terminal to ./ and rerun lapw1, or just cp the vectores from remote nodes to 
> local node. The just run lapw2 -qtl .... Look at the uplapw2.def not upqtl.def 
>
> regards
>
> Robert   
>
> On Monday 16 June 2008 10:42:22 Dan Maftei wrote:
>   
>> Dear all,
>>
>> I am performing a spin-polarized SCF run in parallel over k-points (20 
>> jobs on 10 dual-CPU nodes). The cluster nodes share the working 
>> directory via NFS, the $SCRATCH directory being local (under /tmp). 
>>
>> lapw1 (-up/-dn)  generates 20 case.vector_* files (2 on each node) for 
>> spin up/dn in the corresponding SCRATCH dirs. So far, everything works 
>> fine.
>>
>> The problem arises when trying to compute partial charges needed for the 
>> DOS: when running "x lapw2 -qtl -up -p".
>>
>> lapw2 complains about the vector files and I've noticed in "upqtl.def" 
>> that it refers to case.vectorup and case.vectordn instead of (I guess) 
>> case.vectorup_* and case.vectordn_*.
>>
>> Should I combine the case.vectorup_*/case.vectordn_* stored on $SCRATCH 
>> dir of the nodes into 2  coresponding vector files tor each spin, in 
>> order to compute the DOS? If so, how to do that?
>>
>> Regards,
>>
>> Dan Maftei.
>> Assistant Professor,
>> Department. of Chemistry,
>> "Al. I. Cuza" University,
>> Iasi-Romania.
>>
>>     
>
>
>
>   

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