[Wien] QTL after parallel SCF

[Dan Maftei]

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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