[Pw_forum] QHA and monoclinic/orthorhombic structures

Guntram Schmidt guntram.schmidt at chemie.uni-halle.de
Wed Jul 20 16:01:46 CEST 2011


Dear All,

when trying to understand the Examples of QHA, I saw that the script 
stops execution, when monoclinic or orthorhombic structures are tried to 
be calculated.
Is there a way to get the gibb energy of a monoclinic structure at room 
temperature, anyway? Or is this "ttrinp" not neccesary to do such 
calculations? What is it for, anyways? I couldn't find any documentation 
on it...

Thanks a lot for input on this,
Guntram


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