Ask for information about DFT calculations


#1

Dear Developers
I used the structure predictions application, and I experimentally succeeded to find the powder of this structure confirmed by many spectroscopic analysis.
I used the CIF file of the predicted structure to draw the structure of my compound Via VESTA software. and I have put it on my article.
the reviewers ask me for some information:
which functional was used in the calculations? Which basis set? Which was the initial structure submitted to calculations and how was it selected? Were the performed calculations quasi-periodic calculations?
I would be grateful and thankful for your help
Best regards


#2

Hi @Lamsaf_Hafsae

The structure predictor app has no DFT behind it. It’s simply doing a substitution on known compounds use probabilities we data-mined from the ICSD.

Here is the relevant citation: G. Hautier, V. Ehrlacher, C.C. Fischer, A. Jain, G. Ceder, Data Mined Ionic Substitutions for the Discovery of New Compounds, Inorganic Chemistry, vol. 50, 2011, pp. 656-663.