Thank you Giuseppe Mattioli for this valuable information.
Best Regards,
Soumyakanta Panda
Research Scholar
Nano Magnetism and Magnetic Materials Laboratory
IIT Bhubaneswar
On Tue, Dec 22, 2020 at 5:15 PM Giuseppe Mattioli <
giuseppe.matti...@ism.cnr.it> wrote:
>
> If you want to perform a singl
For plotnum=0 the charge density in PAW includes only the "smooth" part
that can be represented with plane waves. Atomic-like quantities that are
represented on atom-centered radial grids can be added in two ways:
- with code pp.x, using plotnum=17and a horribly dense FFT grid, or
- using code PP/s
Dear QE users and developers,
When we apply plotnum=0 in pp.x for PAW pseudopotential calculations, does
the output density already include the atomic compensation charge density
as well? If not, is there an option to get it?
Thanks,
Jingyang Wang
Postdoctoral Fellow
Stanford University
Dear Expert QE users
I need your input whether it is a good idea to apply U or not to my OER
calculations of ZnO slab.
I am not intended to produce the band gap.
Your opinion will help me a lot.
I am doing the calculations with Hubbard "U" but I am not able to apply
dipole corrections correctly.
If you want to perform a single-point (i.e., calculation = 'scf')
LDA+U+SOC calculation, then remove tprnfor = .true. from your input
file. If you want to optimize the geometry of your system (i.e.,
calculation = 'relax'), then you can first perform a relax calculation
in a simplified sc
Thank you
Sorry but i don't know how to implement Hubbard forces with SOC. kindly
suggest something to me.
Best Regards,
Soumyakanta Panda
Research Scholar
Nano Magnetism and Magnetic Materials Laboratory
IIT Bhubaneswar
On Tue, Dec 22, 2020 at 4:20 PM Iurii TIMROV wrote:
> Dear Soumyakanta Pan
Dear Soumyakanta Panda,
> So what should I change in my system and electron card to perform SOC+U
> calculations ?
You need to implement Hubbard forces with SOC. Otherwise, you can try to
compute forces using finite differences.
Iurii
--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX
Thanks for your reply lurii
I want to do SOC+U calculation and in my input file i have already given
lda_plus_u_kind = 1 but it shows forces in lda+u are not implemented. So
what should I change in my system and electron card to perform SOC+U
calculations ?
Best Regards,
Soumyakanta Panda
Researc
Dear Soumyakanta Panda,
Hubbard forces are implemented for the case lda_plus_u_kind = 0 (and 2), but
it contains neither SOC nor the noncollinear case.
If you really need SOC, then you need to use lda_plus_u_kind = 1, and maybe you
can try to compute forces with finite differences?
Greetin
Dear
I want to run the scf with LDA+U+SOC but unfortunately it shows forces are
not implemented yet with LDA+U. Here i am attaching my input file kindly
suggest me the changes that i need to do.
&control
calculation = 'scf'
prefix = 'Smo1_Sio1'
tprnfor = .true.
pseudo_dir = './',
outdir= './out6
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> It shows - " forces in full LDA+U scheme are not yet implemented".
This is not an error. I think that from the message above it is clear enough
why you cannot computed forces with DFT+U+
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