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
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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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