Hello,
I had the same question actually.
I am also simulating the same AFM Mott insulator.
For structural optimization I usually use occupation="smearing" and
smearing="Gaussian".
Is it the correct way or should I choose different options.
And during DOS I use occupation="tetrahedra" with the
Dear Sergei,
The SCF and NSCF inputs must be consistent, otherwise there can be problems.
For example, if you use
noncolin = .false.
lspinorb = .false.
in SCF, then you should use the same in NSCF. Or if you use
noncolin = .true.
lspinorb = .true.
in SCF, then you need to use the same
Dear Iurii,
I agree, it is not always easy to understand e-mails/messages despite the
authors think they are clear enough.
Yes, I am a Windows person and is not advanced at all in modern Fortran
programming, that is why it takes time to go through Linux/Fortran things.
Below is a scf.in and
In addition to what Iurii says, if you use occupation="smearing" the phonon
code will assume your system is metallic and will never compute the
dielectric tensor and Born effective charge which you need, instead to get
the LO-TO splittings at Gamma (non analytic part of the dynamical matrix).
Dear Sergei,
> posting the input files would not help much
Well, for me it would help. Otherwise it is difficult/impossible to guess what
exactly you are doing. For example, see my comments below.
> I run NSCF with SOC after the SCF run without SOC in QE-6.3 compiled with
> -D_OLDXML. It
Dear Hien Vo,
Thanks for sharing the files.
As I wrote before, degauss=0.0036 Ry is too small, I think. I would try
degauss=0.02 Ry and the MV smearing method. I would keep the same k-mesh that
you have 8x6x8 for the first test.
Concerning pseudos and the cutoff: I would use the pseudos
Dear Iurii,
As it turns out, posting the input files would not help much, because in the
DFT+U case the noncolin flag leads to a change in the format of writing/reading
of DFT+U occupations in the occup.txt file. It is unfortunate, since in my
opinion, the noncolin format could be as well used
gcc 10? check for the presence of "-fallow-argument-mismatch" in
compilation flags. "configure" should automatically add it, though.
Paolo
On Fri, Aug 14, 2020 at 12:33 AM Kelsey Levine wrote:
> Dear QE Users,
>
> I am trying to set up Quantum Espresso 6.5 and have run into a problem
> after
