Thank you very much ...works perfectly!!!
Corina.
IBS Center for Quantum Nanoscience
Seoul, South Korea
On Thu, Jun 9, 2022 at 2:22 PM Pietro Davide Delugas
wrote:
> This last issue has been fixed in the current release candidate:
>
> https://gitlab.com/QEF/q-e/-/tree/qe-7.1-rc2
>
> Pietro
This last issue has been fixed in the current release candidate:
https://gitlab.com/QEF/q-e/-/tree/qe-7.1-rc2
Pietro
Il 9 giu 2022 6:54 AM, Corina Urdaniz ha scritto:
Thank you very much for your quick answer and for your time. I read the paper
carefully.
Just as a comment, I tried the system
Thank you very much for your quick answer and for your time. I read the
paper carefully.
Just as a comment, I tried the system: an atom of V on mgo, and I called
the oxygen below the V as O1, but it didn't work either with eps=5.d-6.
ATOMIC_SPECIES
V 50.9415 v_pbe_v1.4.uspp.F.UPF
O1 15.999 O
Dear Corina,
Please do not forget to indicate your affiliation.
You are trying to model a V-O dimer, right? Note that DFT+U+V was designed for
periodic solids. Also note that a virtual 3x3x3 supercell is created in DFT+U+V
to find the indices of neighboring atoms to assign the inter-site Hubb
