[Wien] problem in analysis function

[Dong Su]

Dear Peter, Stefaan and wien2k users:

I checked about 15 cases I calculated based on the "qsub" mode in supercomputer.They are in exactly same environments. 
I found 1/2 of them have .scf file while 1/2 don't have. The cases with .scf have as many as 1-48 atoms 
The cases without .scf but with a convergence and reasonable results, have as many as 20-56 atoms. They have ".scf types of files" as what I gave before. 

After I began doing my work on a super computer, I got lots of problems in calculation. Do you think these problems related with the conflicts or problems with the operation system, or the environment I am using?  I checked that no error messages showing during compiling.(But I am not a expert on it.)
Could you give me( and the super computer guy) a direction to resolve the problems?

Many thanks


The bash file I am using to submit my job is as follows:

>>>>>>>>>>>>>>>>>>>>>>>>

#!/bin/bash
#PBS -l nodes=32
#PBS -q medium
#PBS -j oe
#PBS -o case_scf.output
#PBS -l walltime=40:00:00


use intel-mvapich-0.9.9

cd $PBS_O_WORKDIR

rm -f .machines
awk '{print "1:"$1}' $PBS_NODEFILE > .machines
echo "granularity:1" >> .machines


run_lapw -p


>>>>>>>>>>>>>>>>>>>>>>>>>




>>>>>>>>>>>>>>>>>>>>>>>>>>>
> I have calculated this ABO3 case of single unit cell. The results  
> look like good. I have .scf files in single unit cell case as follows:
>
>> case.scf0;
>> case.scf1;
>> case.scf1-1; case.scf1-2;....case.scf1-36
>> case.scf2; case.scf2-2;....case.scf2-36
>> case.scf2p
>> case.scfc
>> case.scfm
> I was using 32 nodes in calculation.
> I still don't see the .scf file. Also I see the .dayfile is normal  
> converged after 10 cycles.

In this case as well as in the supercell case, there must be a 
case.scf file. Do 'ls -l *.scf' and you'll see it.

Stefaan


Dong SU,Ph.D
Dept. Of Physics, Arizona State University
P.O. Box 871504
Tempe, Arizona 85287-1504
Phone: 480-965-6327
Fax: 480-965-7954
E-mail: dong.su at asu.edu