[Wien] x symmetry 2 missing
MingWenmei
iphyboy at hotmail.com
Thu Apr 19 19:25:01 CEST 2012
Dear all,
I'm trying to do a calculation of slab structure, but in the initialization "symmetry" is always stuck there with the warning "symmetry (00:58:14) 2 missing". As I looked into the source code this warning is from "SRC_symmetry/dirdef.f. Basically it terminated when trying to determine the local rotation matrix and symmetry. So in struct_st it only has the first 4 four atoms with the remaining 28 omiited.
I searched for previous similar cases like http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-July/014986.html. I replaced the rstruc.f and recompiled, but problem is still here without any effect.
Please take a look at the attached for Struct and Struct_st files I got. Any help will be greatly appreciated.
Thanks so much.Wenmei
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