Dear Sergey
DFT-D3 is a semiempirical pairwise correction to forces added on top
of the Hellmann-Feynman forces. You should be safely able to use HP to
calculate the ab initio U correction without D3 and then add again the
D3 correction to optimize your structure in a DFT+U+D3 fashion. If
this is somehow "uncomfortable", you may also use one of the several
vdwdf implementations to calculate U, dropping the semiempirical D3
term.
HTH
Giuseppe
Quoting Sergey Lisenkov <[email protected]>:
Dear developers,
I was wondering if current version of HP code (to calculate U correction)
can be used for the materials where dispersion corrections (like D3) is
used. In the past, I calculated U correction in MOFs (with D3) using old
version PW/HP (6.7 version) with no problems. Now, for different material
(ferromagnetic metal) I tried the procedure and HP code died after reading
data with segmentation fault after printing D3 information. If I don't use
DFT-D3, it works. This is for 7.1 version. I tried different machines and
the same problem persists.
Is it a bug?
Thank you,
Sergey
Research Professor,
University of South Florida
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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