Dear Subrata
AFAIK It is not possible to generate meta-GGA pseudo potentials with
atomic yet.
Best
Giuseppe
Subrata Jana ha scritto:
> Dear users,
> I want to do some rVV10 dispersion corrected calculation using SCAN
> meta-GGA for my MoS2 bilayer. It is possible to
On Thu, Nov 23, 2017 at 11:40 AM, Isaiah Moses wrote:
Reading dynamics matrix from file Hex.dyn3
> ---
> Primary job terminated normally, but 1 process returned
> a non-zero exit code.. Per user-direction, the job has
Dear users,
I want to do some rVV10 dispersion corrected calculation using SCAN
meta-GGA for my MoS2 bilayer. It is possible to generate pseudo potential
for Mo and S for SCAN meta-GGA using atomic code that is inside the QE ? If
yes then what is the procedure ?
Regards,
Subrata
Chris,
If you look at any PDOS for a d atom octahedrally coordinated with oxygen,
you will see e_g DOS mixed in the (filled) oxygen band DOS. e_g orbitals
point at the oxygen and couple strongly with px,py,pz. Most of the e_g
weight is pushed up above the crystal field gap, but a substantial part
Dear Isaiah
Thank you for reporting, I will check it.
Could you provide your input files?
Best regards,
Mitsuaki Kawamura
--
--
Dr. Mitsuaki Kawamura
Software Advancement Team
Supercomputer Section
Materials Design and Characterization
Dear Dhara,
I guess that Erbium is a rather difficult element for pseudopotentials.
Looking at the header of the pseudopotential, I see that no relativistic
correct has been included which could be one problem... I once tried to
generate a pseudo for Er on my own but had a lot of problems.
Dear all,
I've successfully ran phonon and el-ph calculation for the tetra_example in
the qe-6.2 phonon example directory.
I've also ran the calculation for MgB by splitting the job among q-points
without any problem.
Running my hexagonal structure is however giving me error.
The phonon
Dear Chris,
what kind of system are you studying? [Fe(H2O)6]3+ is a high-spin, whereas
[Fe(CN)6]3+ is a low-spin system.
Depending on the strength of the field you should have low spin or high
spin.
I guess you have to point out the magnetic properties explicitly in the
input file.
Carlo
Dear Dhara,
I guess that Erbium is a rather difficult element for pseudopotentials.
Looking at the header of the pseudopotential, I see that no relativistic
correct has been included which could be one problem... I once tried to
generate a pseudo for Er on my own but had a lot of problems.
Dear all,
I've successfully ran phonon and el-ph calculation for the tetra_example in
the qe-6.2 phonon example directory.
I've also ran the calculation for MgB by splitting the job among q-points
without any problem.
Running my hexagonal structure is however giving me error.
The phonon
It is just the "total energy", printed by pw.x, of course it depends on
lattice parameter
Kibd regards
--
Lorenzo Paulatto
Written on a virtual keyboard with real fingers
On 23 Nov 2017 2:17 am, "Krishnendu Mukherjee" <
krishnendu.mukherjee...@gmail.com> wrote:
Respected Experts,
In the
Dear all,
I have a probably silly question I cannot wrap my head around:
a sixfold coordinated FeO6 gives me quite nice, texbtook like crystal-field
split t2g (dxz, yz, xy) and eg (z^2 x^2-y^2) orbitals after running it
through projwfc. I am having a hard time interpreting the charges, however:
hello Pw
http://bit.ly/2AmSGcx
Thx
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