Dear QE Users,
I am working on doped ZnO wurtzite, I am dopping with vanadium, I want to
calculate The magnetic anisotropy energy. so as to a procedure, I made an
SCF calculation than when I changed the calculation to nscf and adding:
lspinorb = .true.
noncolin = .true.
lforcet = .true.
nosym =
Dear Marcelo,
Thank you for the answer.
My calculations include SOC, they are not spin-polarized.
I managed to extract information about spin by using the option (
*lsigma(i)* )in bands.x input file.
Best regards,
Fabio
Marcelo Albuquerque escreveu no dia quarta,
20/01/2021 à(s) 12:53:
Dear Fábio,
There are a few examples in QE that shows us how to perform spin-polarized
calculations to extract the spin-polarized band structures of a system.
Here are some of the directories where you can find them:
1) .../QE/PP/examples/example06
2) .../QE/PW/examples/example06
3)
Dear Xavier
Forces can be calculated in the case of PBE0 and other hybrid EXX
functionals if you use norm-conserving (NC) pseudopotentials. No,
there is no way to perform calculations without pseudopotentials in QE.
HTH
Giuseppe
Quoting "Bidault, Xavier" :
Hello,
I would like to run a
Hello,
I would like to run a geometry optimization (vc-relax) using PBE0 and QE6.7. I
got the following error message:
Error in routine setup (1):
forces for hybrid functionals + US/PAW not implemented
I guess this means I have to rely on another software, don't I? Or is there a
way to
