[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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