Hi Heather, Thanks for clarification. Yes, I added some missing species that I need. Since it was accidentally that those transition metals with configuration d^1 ( and La, Ac) are missing from the list, I am not sure if there is some reason, so I asked for to verify.
Trinh From: Heather Kulik <heatherjkulik at gmail.com<mailto:[email protected]>> Reply-To: PWSCF Forum <pw_forum at pwscf.org<mailto:pw_forum at pwscf.org>> Date: Mon, 10 Oct 2011 14:10:25 -0700 To: PWSCF Forum <pw_forum at pwscf.org<mailto:pw_forum at pwscf.org>> Subject: Re: [Pw_forum] species list in "set_hubbard_l.f90" and "tabd.f90" Hi Trinh, I think the list of elements in tabd and set_hubbard_l are not meant to be complete. Matteo and others who update the code tend to omit the nearly full and nearly empty d^x and f^x elements and they tend to not have lanthanides/actinides. It's straightforward to modify those files yourself and add more elements. It's an inconvenience, but I don't think the absence of La from the two Hubbard files is particularly intentional. Heather On Sun, Oct 9, 2011 at 5:07 PM, Vo, Trinh (388C) <Trinh.Vo at jpl.nasa.gov<mailto:Trinh.Vo at jpl.nasa.gov>> wrote: Dear AlL, I checked the list of species in 2 files "set_hubbard_l.f90" and "tabd.f90." The list does not contain transition atoms and La with configuration of d^1. Is there any reason why those species are not included? Thank you, Trinh Vo Computing group JPL/CalTech _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111010/3fa655aa/attachment-0001.htm
