[Wien] What is wrong with the eos.job ,rhomb.job and tetra.job?
panzhijun2002
panzhijun2002 at sjtu.edu.cn
Tue Dec 14 07:03:54 CET 2004
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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