[Pw_forum] Problem with Hubbard U correction on Zn

[Lorenzo Paulatto]

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 <mailto:E-mail%3Athx13 at mails.tsinghua.edu.cn>anhx90 at gmail.com 
> <mailto:anhx90 at gmail.com>
>
>
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-- 
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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