[Pw_forum] Problem with Hubbard U correction on Zn

[Tan Hengxin]

Dear Dr. Lorenzo,

I didn't know that the original SG15_ONCV PPs don't have the capability
with Hubbard U.
I really thank you very much for your useful information! This helps me
much.
And, are the PPs in the link you sent me generated by you that have the
orbital wavefunction ?

Best regards,
Hengxin

On Sat, Aug 19, 2017 at 6:58 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> Dear Tan,
>
> the sg15-ONCV pseudoptentials that you can download do not have the atomic
> wavefunctions in the UPF file. However, you can easily reconstruct them
> from the input files (available online) with the most recent version of the
> oncv code, which will indeed include the atomic wavefunctions.
>
> Some time ago I did this for all the elements in the database. *I did not
> check that the resulting files are actually identical except for the atomic
> wavefunctions) to those in original SG15 database, I'll let you do this for
> Oxygen and Zinc.*
>
> You can get the archive here:
>
> https://drive.google.com/open?id=0Bzgwv8VZEl9ST1BEWEEzNFNSbTA
>
> or, if it is blocked in China, I hope from here:
>
> https://mega.nz/#!kr52HKTb!DTgLxy5zh-TZZQb-Ar0cpkEeHvpFSrsv331kDyCcIOY
>
>
> hth
>
>
>
>
>
> On 18/08/17 10:13, Tan Hengxin wrote:
>
> Dear All,
>
> When I perform Hubbard U correction for Zn in ZnO, the run crashes. The
> error message says "from offset_atom_wfc : error #         1     wrong
> offset". I searched the forum, finding that this may because the Zn psp was
> generated with zero d-orbital occupation. But obviously this should bot be
> the case for Zn psp, since it's not reasonable to remove all the 10 d
> electrons in any Zn psp generation. So in my Zn psp, the d orbital is of
> course occupied. But it still crashes.
>
> Could someone give me some ideas on this? Any suggestions will be highly
> appreciated.
> My psps are from the sg15_ONCV and attached below. The input file is also
> attached.
>
> Regards,
> Hengxin
> THU
> --
>
> Tan Hengxin
> Department of physics, THU.
> Beijing 100084, China
> Office: B403,New Science Building
> E-mail:t <E-mail%3Athx13 at mails.tsinghua.edu.cn>anhx90 at gmail.com
>
>
>
> _______________________________________________
> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 442 79822 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>
>
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>



-- 

Tan Hengxin
Department of physics, THU.
Beijing 100084, China
Office: B403,New Science Building
E-mail:t <E-mail%3Athx13 at mails.tsinghua.edu.cn>anhx90 at gmail.com
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