Dear experts and developers
I am writing regarding my question again. As I went through the mailing list I
noticed that, people have had this issue in several places before, but no one
has get an answer. Can someone please let me know whether it is not possible to
get the normal format (As
Hi Siebe,
As far as I could infer from the guide alone, that seems to be true.
However, I don't understand from the documentation how the A tag is
then used if the CELL_PARAMETERS section is provided. From the
examples I have tried out, the A tag seems to be simply incompatible
with
Dear Willem and others,
As far as I could infer from the guide alone, that seems to be true. However, I
don't understand from the documentation how the A tag is then used if the
CELL_PARAMETERS section is provided. From the examples I have tried out, the A
tag seems to be simply incompatible
Dear Siebe and Quantum Espresso friends,
According to me, the tag A in has a different meaning.
See:
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm231
Met vriendelijke groeten,
Mit freundlichen Grüßen,
With kind regards,
Willem Offermans
Researcher Electrocatalysis SCT
VITO NV |
Hi all,
I am trying to figure out whether there is a way to scale all three unit cell
vectors at once in QE using pw.x. In my input file, I am using the
CELL_PARAMETERS card (in units of Angstrom) to specify a unit cell. This
Dear Dominik,
This is the first time that I hear about negative Ueff. What I would do, I
would just compute Ueff from first principles using the hp.x code of Quantum
ESPRESSO:
Phys. Rev. B 98, 085127 (2018).
Best regards,
Iurii
P.S.: Please do not forget to add your affiliation when posting
Dear QE community,
I am trying to run DFT+U calculations (lda_plus_u_kind=0) with a negative Ueff = U - J. However, this frequently results in the following error being raised:
%%
Error in routine mix_rho (1):
