[Pw_forum] Problem with Hubbard U correction on Zn

[Lorenzo Paulatto]

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 
> <mailto: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
>     <https://drive.google.com/open?id=0Bzgwv8VZEl9ST1BEWEEzNFNSbTA>
>
>     or, if it is blocked in China, I hope from here:
>
>     https://mega.nz/#!kr52HKTb
>     <https://mega.nz/#%21kr52HKTb>!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/
>     <http://www-int.impmc.upmc.fr/%7Epaulatto/>
>     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 <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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