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.
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