[Wien] optimization vs experiment

[Gavin Abo]

Perhaps some else in the list has a more direct answer or knows of 
better literature containing information for answering your question.

However, you might have a look at the reading material below that might 
contain some information on experiment and calculation that possibly can 
help you to answer your question:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17075.html
https://doi.org/10.1103/PhysRevB.79.085104 (Calculation of the lattice 
constant of solids with semilocal functionals)
https://molmod.ugent.be/deltacodesdft
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14004.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19382.html
https://doi.org/10.3390/computation5040049
https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/DFT%20and%20APW.pdf 
(slide 6)
http://susi.theochem.tuwien.ac.at/onlineworkshop/KS-DFT-LAPW.pdf (slide 35)
https://arxiv.org/abs/1208.2057v2
https://doi.org/10.1515/9783110433920-003 (DFT calculations of solids in 
the ground state)
https://doi.org/10.1016/S0022-4596(03)00213-5
http://susi.theochem.tuwien.ac.at/papers/index.html

On 8/6/2020 2:43 PM, tarek wrote:
> 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.