DOS, GAPW, Iron ions using EMSL_BASIS_SET

[igla...@gmail.com]

Dear CP2K users

I would like to calculate the DOS for Iron ions in aqueous solutions of different salts. Since I am interested in both core and band levels, I am planning to do an all-electron (energy) calculation at PBE0-D3 level from different snapshots taken from an MD trajectory using GAPW approach exploiting EMSL_BASIS_SET

I gave a look at the EMSL_BASIS_SET file and I saw many possible choices for Iron. I counted 11 of them. Ahlrichs-def2-QZVP, 6-31G*, 6-31G**, Ahlrichs-VDZ, Ahlrichs-VTZ, Ahlrichs-pVDZ, Ahlrichs-TZV, Ahlrichs-pTZV, Roos-ADZ-ANO, Roos-ATZ-ANO, NASA-Ames-cc-pVTZ

I tried a couple of them: for example, with 6-31G** I was able to converge the SCF cycle, with Ahlrichs-def2-QZVP no.

I would like to ask you if you have any advice based on your experience for a reasonable basis set choice to start (the one above or even others). I look in the literature: I am familiar with some of the basis set listed above, others are new for me.

Thank you very much for any possible advice

Best

Ivan

[Marcella Iannuzzi]

Dear Ivan

The basis sets that you mentioned are typically generated for molecular systems and are not optimal for condensed matter. 

In general less diffuse BS are more stable. Search for BS that are optimised for DFT and combined with auxiliary BS if you use hybrid functionals. 

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.7b04760

http://www.psicode.org/psi4manual/master/basissets_byfamily.html

Regards

Marcella

[Ivan Gladich]

Dear Marcella

thank you for your email and for the paper that you pointed me out.

I looked in the Basi Set Exchange Library from EMSL and I think I have found the basis set mentioned in that paper (and even more choices).

I will test some of them

Thank you again

Best

Ivan

--
You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.
To unsubscribe from this topic, visit https://groups.google.com/d/topic/cp2k/Esh5nmLy_us/unsubscribe.
To unsubscribe from this group and all its topics, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/155a1cff-3fd7-4c77-ae2a-b462d3466be4n%40googlegroups.com.