Ok I see. Thank you so much. Best, Hengxin
On Sun, Aug 20, 2017 at 5:16 PM, Lorenzo Paulatto < [email protected]> 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 < > [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 >> >> 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%[email protected]>[email protected] >> >> >> >> _______________________________________________ >> Pw_forum mailing >> [email protected]http://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 >> [email protected] >> 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%[email protected]>[email protected] > > > > _______________________________________________ > Pw_forum mailing > [email protected]http://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 > [email protected] > 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%[email protected]>[email protected]
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