rvv1 also does not work with non-collinear magnetism:
from xc_vdW_DF : error # 4
vdW functional not implemented for nspin > 2
though rvv1 is not spin dependent. It seems this should work with no changes.
Perhaps I do not understand .
Ron
> On Oct 21, 2021, at 5:04 PM, Ronald Cohen
I would like to use non-local van der Waals DF2 for non-collinear spins with
spin-orbit, but get:
vdW-DF not available for noncollinear spin case
.
How hard would it be to include noncollinear spins here? Is it possible just to
project to up and down and use that for the DF part? What about
Dear Users
I am trying to apply an electric field in a unit cell and check how its
affecting its LDOS. But before moving forward with this I have few doubts
regarding this. Please let me know if possible
1. Does application of electric field affect any change in LDOS and can it
be observed for
Dear Akash,
Decreasing beta_mix from default value of 0.7 may solve your problem.
Bests
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
From: Akash
Dear User,
I am performing a relaxed calculation for my system of bilayer
graphene consisting of 48 atoms. But, my calculation halts after 2 SCF
steps stating the error that
energy_new > energy_old
Please let me know why this error could have been generated and what should
I do to correct
Dear sir/madam,
I am Guruprasad, Ph.D. scholar, at IIT Dharwad. I am working on the
resistive gas sensors. I design different metal oxide structures, optimize,
and calculate SFC, bandgap, and DOS. Then I introduce different analytes to
the system and then I calculate bandgap (HOMO-LUMO). The
