On 5/26/24 23:20, Abdesalem Houari via users wrote:
After checking well the exchange-correlation document
(Modules/funct.f90), my first issue seems resolved.
and the second as well: absolute energies depend upon the pseudopotentials
Paolo
I found that "pbe" = "sla+pw+pbx+pbc" (=
XC-001I
Dear All,
I'm sorry, I have written my previous email in rush !After checking well the
exchange-correlation document (Modules/funct.f90), my first issue seems
resolved.
I found that "pbe" = "sla+pw+pbx+pbc" (= XC-001I-004I-003I-004I-000I-000I).So
the true PBE needs, not only "pbx" exchange +
Dear All,
I wanted to do a calculation test using PBE-functional from LIBXC and compare
it to the internal QE one. As a test, I opted for body centered cubic (bcc)
iron.
I'm a bit puzzled by the differences in the results.
- First, for PBE from LIBXC, following the QE user-guide on how to use LIB
