[Wien] External pressure

[Peter Blaha]

Once you do a volume optimization and make the EOS fit, the pressure
is printed in the output file.

Hui Wang schrieb:
> Dear wien2k master:
>     Can wien2k give the external pressure of the unit cell ? I know 
> min_lapw can optimize the internal force between atoms in the unit cell, 
> and we can get the internal forces by :FGL***. But I am more intersted 
> the external pressure(stress) of the whole unit cell when opimizing the 
> volumn of unit cell ? 

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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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