[Wien] I have probleme with hydrogen

[Stefaan Cottenier]

> do you mean by "meaningfull structure " that i should change my 
> structure? I try to find in letteratur anthor strucure for ZrNiH

In the first place you should verify whether the information you have 
typed in case.struct really corresponds to the structure that you want. 
Are the various interatomic distances (case.outpunn) the same as the 
ones experimentally reported? Is the spacegroup (case.outputsgroup) the 
same as the experimental one?

Stefaan


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