[Wien] problems in optimize
白宇
baiyu1982 at ss.buaa.edu.cn
Sun Aug 13 09:12:43 CEST 2006
Dear wien users:
When I'm doing optimize proceure, after succesfully runlapw in two changed position in the changed volume struct, the following error happened, however there is no date in any *.error files, so would me please tell me how this happened and how I can solve the problem.
my optimize.job is:
foreach i ( \
symetry_vol_-10.0 \
symetry_vol_-10.0 \
symetry_vol___5.0 \
symetry_vol__10.0 \
)
cp $i.struct symetry.struct
x dstart -c
min -I -j "run_lapw -I -p -fc 1.0 -i 40 "
set stat = $status
if ($stat) then
echo "ERROR status in" $i
exit 1
endif
save_lapw $i
end
the STOUT file is: (only the last two cycle)
in cycle 19 ETEST: .0018265000000000 CTEST: .0012151
LAPW0 END
LAPW1 END
LAPW1 END
LAPW2 - FERMI; weighs written
LAPW2 END
LAPW2 END
SUMPARA END
SUMPARA END
CORE END
MIXER END
ec cc and fc_conv 1 1 0
in cycle 20 ETEST: .0900660000000000 CTEST: .0031269
Hangup
>>> (min) status after run_lapw -I -p -fc 1.0 -i 40 \: 129 -> exit
ERROR status in symetry_vol_-10.0
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