[Pw_forum] error in vc-md at 700K, 72GPa calculations
Hongsheng Zhao
zhaohscas at yahoo.com.cn
Fri Jul 1 02:11:47 CEST 2011
On 06/30/2011 10:42 PM, WANG Wei wrote:
> Prof. Giannozzi,
> It should be press=720 ! 72GPa.
> By the way, what are the values of ave, avec, e, eal, p, tv files
> in the vc-md calculations.
From where you know the unit for press should be Gpa in default? I
think for the other things you mentioned above, perhaps you can find
hints from the same place.
Regards.
--
Hongsheng Zhao <zhaohscas at yahoo.com.cn>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
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