[Wien] pairhess in v9.1 and v8.3. [SEC=UNCLASSIFIED]

[lilonghua]

Hi,
I think it may due to your struct is incorrect! I have tried Mg2SiO4 (Fd-3m), it was just all right. And I found the "
'PairHe' - Error, structure does not appear to have variable positions!" in NaCl and CsCl struct, but I think it not the pairhess's error, because in these structures, every atoms at site (0,0,0) or (0.5,0.5,0.5), even min, they shouldn't change their postions! Just my own opinion.

2009-05-22 



lilonghua 
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