[Wien] if: Expression Syntax(-eece)
yxl@email.jlu.edu.cn
yxl at email.jlu.edu.cn
Sun Jul 29 14:05:49 CEST 2007
Dear users,
I want to do calculatins about eece, but encountered a question, i searched the mailing-list,
but there is nothing about it.
My case.ineece file is
-9.0 2 emin natom
17 1 2 iatom nlorb lorb
HYBR HYBR / EECE mode
0.25 amount of exact exchange
In userguide it says the flag -eece can creat the additional files, so I didn't set those files.
When i run: runsp_lapw -eece -p -cc 0.001 -ec 0.0001
LAPW0 END
LAPW1 END
real 20m11.367s
user 20m7.012s
sys 0m3.198s
LAPW1 END
real 20m21.566s
user 20m16.167s
sys 0m3.293s
LAPW1 END
real 19m57.349s
user 19m53.252s
sys 0m3.013s
LAPW1 END
real 20m2.947s
user 19m58.390s
sys 0m3.547s
LAPW2 - FERMI; weighs written
LAPW2 END
LAPW2 END
SUMPARA END
SUMPARA END
LAPW2 - FERMI; weighs written
LAPW2 END
LAPW2 END
SUMPARA END
SUMPARA END
CORE END
CORE END
if: Expression Syntax.
All the error files are empty. When i run x mixer, there is no error too, and the scf can continue,
but in the next cycle the same happys: if: Expression Syntax.
If i run: runeece_lapw -p -cc 0.001 -ec 0.0001 directly, the error 'if: Expression Syntax' appears
immediately.
I don't know how to explain and handle it, any suggestions will be appreciated.
Thank you in advance.
yours sincerely,
hongxia
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