[Pw_forum] Problem with Hubbard U correction on Zn
tanhx90 at gmail.com
Sun Aug 20 06:41:45 CEST 2017
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
And, are the PPs in the link you sent me generated by you that have the
orbital wavefunction ?
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:
> or, if it is blocked in China, I hope from here:
> 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
> My psps are from the sg15_ONCV and attached below. The input file is also
> 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
> Pw_forum mailing list
> Pw_forum at pwscf.org
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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