[Wien] "gamma not equal 90" and dstart error
姜小婉 姜
wjhongxia at yahoo.com.cn
Sun Jan 28 09:10:45 CET 2007
Dear wien2k users,
I got a hint when i run x symmetry
"gamma not equal 90"
My calculation is about doped SnO2, it's structure is rutile, three angles in lattice parameters should be 90. But after I accepted the stucture generated by sgroup, then the x symmetry would have the hint "gamma not equal 90". I had
a look at the case.struct_sgroup, gamma is indeed not equal 90. I don't want to change my lattice parameters, and i think it'll inflence my results. So i don't accept the structure generated by sgroup, then i got another error
dstart error: 'ROTDEF' - no symmetry operation found
I don't know what should i do, any suggestions will be appreciated.
Best wishes!
yours sincerely,
hongxia
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Mp3疯狂搜-新歌热歌高速下
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