[Pw_forum] Problem with Hubbard U correction on Zn

[Tan Hengxin]

Ok I see. Thank you so much.

Best,
Hengxin

On Sun, Aug 20, 2017 at 5:16 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> Yes,
>
> as I wrote, they are generate with the same input files as the official
> SG15-ONCV pseudopotentials, but using a more recent version of the oncv
> software that also writes the atomic wavefunctions in the file. These
> wavefunctions are required to do a +U calculation, and can also improve
> convergence as they allow the calculation to be started from atomic wfcs.
>
>
>
> On 20/08/17 06:41, Tan Hengxin wrote:
>
> 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
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
>
> 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
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170820/5af5a373/attachment.html>