Hi Jia, I would start with Elk and I'm sending an example input file. More information about essential convergence tests necessary to obtain some initial results can be found at
http://elk.sourceforge.net/faq.html http://elk.sourceforge.net/elk.pdf Try starting with the default atomic species configuration files. Cheers! Ary Ferreira FAPESP postdoctoral fellow UFSCar - Brazil On Mon, Oct 9, 2017 at 9:13 AM, Davide Ceresoli <[email protected]> wrote: > Dear Jia, > I have to admit that this is the first time that NMR/EFG results > depend so much on the choice of the pseudopotential. I've calculated > a bunch of minerals, both with NC and US pseudos, and results are > in good agreement each other. > > I've tested several Co pseudos (NC, NC+semicore, PAW+semicore) on > Co3O4 spinel and the EFG results span the entire real numbers range, > both for Co and for O. > > Which one is correct? I don't know. I'm in favor of pseudopotentials > with semicore states. They should be closer to all-electron. > > Do you have some reference with Co EFG calculated all-electron (wien2k, > elk/exciting) on some simple system? If not, is there someone that > could help us to setup a wien2k/elk calculation? > > Best regards, > Davide > > > > > > On 09/20/2017 06:50 PM, Jia Chen wrote: > > Dear All, > > > > I am working on calculating nmr parameters with gipaw code. I have two > settings: > > one with norm-conserving gipaw pesudopotentials which has some semi-core > states, > > and the other with ultra-soft gipaw pseudopotentials. Electronic > structure > > eigenvalues from pwscf look similar, and chemical-shift are not far away > from > > each other. The issue is quadrupolar coupling, for Co, norm-conserving > > calculation gives 0.5MHz and ultra-soft gives 1.5MHz. It seems to me a > > significant discrepancy. I don't know what caused the inconsistency, > and which > > one is more reliable. I appreciate any insight on this problem. > > > > One thing about norm-conserving calculation is that the code gives > warming about > > some orbitals has zero norm. I don't know if that could be of concern. > > > > Cheers > > Jia > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- http://lattes.cnpq.br/8221674673413336
elk.in
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