[Pw_forum] species list in "set_hubbard_l.f90" and "tabd.f90"

[Vo, Trinh (388C)]

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:heatherjkulik at gmail.com>>
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


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