[Wien] What is wrong with the eos.job ,rhomb.job and tetra.job?

[Jorissen Kevin]

* What's in eos/dstart.error ?
* Did you initialize properly, i.e. did init_elast run without problems? (the fact that lapw0 finishes without error, suggests so.)  
 
* You are running x dstart -c.  Is your case complex?  If it is not, you should edit the scripts and remove the -c.
 
* run -ec 0.1 is ridiculous; I assume you are just testing something?
 
* I don't see where the nn-error comes from ; if initialization succeeded, then the MT radii must be okay at least for the initial structure, which is exactly eos___0.0.  If you go to eos and do x nn, does it give errors?
 
good luck,
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens panzhijun2002
Verzonden: di 14-12-2004 7:03
Aan: Wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] What is wrong with the eos.job ,rhomb.job and tetra.job?



Hi,all users of wien2k:
   I perform the elastic constants calculations for TiC following the usergide of wien2k.However,error information comes out.The error information of rhomb.job and tetra.job are the same with that of eos.job.The all error information is as follows:

[lapw at lanting-linux elast]$ ls
eos               eos.templ           rhomb___2.0.struct  tetra___1.0.struct
eos___0.0.struct  init.struct         rhomb__-2.0.struct  tetra__-1.0.struct
eos___1.0.struct  result              rhomb__2.0.struct   tetra___2.0.struct
eos__-1.0.struct  rhomb               rhomb.job           tetra__-2.0.struct
eos___2.0.struct  rhomb___0.0.struct  rhomb.templ         tetra.job
eos__-2.0.struct  rhomb___1.0.struct  tetra               tetra.templ
eos.job           rhomb__-1.0.struct  tetra___0.0.struct
[lapw at lanting-linux elast]$ eos.job
eos___0.0
FORTRAN STOP DSTART - Error
0.000u 0.001s 0:00.00 0.0%      0+0k 0+0io 74pf+0w
FORTRAN STOP  LAPW0 END
FORTRAN STOP NN - Error
ERROR status in eos___0.0
[lapw at lanting-linux elast]$ 


The content of eos.job is listed below:

#!/bin/csh -f
#Modify this script according to your needs

set flist = `ls eos_*.struct | cut -c 1-9`
cd ./eos
foreach i ($flist)
echo $i
cp ../$i.struct ./eos.struct
x_lapw -c dstart
#x_lapw dstart -up
#x_lapw dstart -dn
#cp ../result/$i.clmsum ./eos.clmsum
#cp ../result/$i.clmup ./eos.clmup
#cp ../result/$i.clmdn ./eos.clmdn
run_lapw -ec 0.1
        set stat = $status
        if ($stat) then
         echo "ERROR status in" $i
         exit 1
        endif

#echo $i >> error
#x lapw2 -p -qtl | & tee -a error
#x tetra
#mv eos.outputt $i.outputt
#mv eos.qtl $i.qtl
#mv eos.dos1 $i.dos1
#mv eos.dos1ev $i.dos1ev
save_lapw $i
mv $i.* ../result
end                  


What is the matter?Please help me.Thank you in advance.

                          Zhijun Pan 

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