hi,
it is not clear what you mean by lattice constants from different codes
"comparing".....one should only look at rough comparsions. as the 2 codes
are different in terms of wave functions, psuedopotentails, # kpoints,
methodology, etc ( there are too many variables), so do not expect lattice
constants from any two codes to be same..perhaps "simular" is a better way
of comparing. sometimes they do come out to be same...that is a bonus..
lattice constants depend on PP used as also on XC used.
s.auluck
> Dear:
>
> I have asked this similar question before.
> why the result (lattice constant...etc.) of Siesta and Vasp can't compare?
> because I have use this two software to calculate the example provided by
> Siesta
> and also create the input file for Vasp.
> Though I have tried my best to set the same flag.
> but the results are just very different.
>
> why the result (lattice constant...etc.) of Siesta and Vasp can't compare?
> Thank you!
> the file attached is my input for vasp and siesta
> --
> Best Regards
>
> é±è³ç Chiu Fang Yu
> åç«æåå¤§å¸ ææç§å¸èå·¥ç¨å¸ç³»ç¢©ä¸
> MOBILEï¼0930287221(ä¸è¯)
> GMAILï¼joyce79...@gmail.com <wisdom4...@gmail.com>
>
--
Prof. Sushil Auluck Phone:+91-512-6797092/6148
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