[Wien] optimization reliability

tarek hammad_tarek at hotmail.com
Thu Aug 6 22:42:05 CEST 2020


Dear Wien2k users/team

When optimizing some structure I sometimes find an observable 
differences between my computations and the published results in 
literature!!!!

As I know DFT calculations are carried out for the ground state which 
should be different from experimental  conditions.

Therefore, should I accept the computational results at all or within 
some range???

Thanks a lot for your help

Yours

Dr. Tarek Hammad.




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