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
<[email protected]
<mailto:[email protected]>> 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%[email protected]>[email protected]
<mailto:[email protected]>
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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%[email protected]>[email protected]
<mailto:[email protected]>
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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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