Dear all,
I am trying to calculate the electron localization function (ELF) using
Quantum ESPRESSO. However, I realize that it is not possible to correctly
calculate it with either the Ultrasoft or the PAW pseudopotentials.
With ultrasoft pseudos, the method is *not implemented fully*, while with
Hello Everyone,
*This has been almost 3 months since I'm stuck at one error only! *With 12
atoms (one unit cell) of FeS2, the bands calculation runs good, but with 96
atoms, it shows the following error *EVERYTIME*: (1st scf, then bands
calculation)
bands output:
Band Structure Calculation
> forces for this U_projection_type not implemented
In QE 6.4, the DFT+U forces are not implemented with the ortho-atomic
projectors. But it is implemented in the recent versions of QE, please try the
latest version (7.2).
HTH
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and
Dear ALL,
I have TPSS pseudo files (by Xiaofei Wang) for O and H atoms on my
computer, but those for metals such as Pt are unfortrunately
lacking. I want to use TPSS pseudopotential files for
metals such as Pt. Where can I find them? Would anyone generously provide a
copy ?
Email: li.jib.
p.s. to convert from 1/bohr² to 1/Ų you just have to multiply by
(1/0.529...)²
On 5/12/23 10:05, Lorenzo Paulatto wrote:
On 5/11/23 22:33, Karkee, Rijan wrote:
Hi Lorenzo,
I saw your tutorial and input files. So it produces Raman tensor for
each displaced atom so if there are 10 atoms th
On 5/11/23 22:33, Karkee, Rijan wrote:
Hi Lorenzo,
I saw your tutorial and input files. So it produces Raman tensor for
each displaced atom so if there are 10 atoms then I have to generate
for all.
Quick question, for each atom I see there are three different
tensor. How can we genera
