Dear Xiaochuan Ge,
not that directly, but you could possibly prepare a fake atomic_proj.xml
file for the molecular part, where the projections of each molecular
state are indeed the coefficients of the hybrid orbital over the atomic
wavefunctions. If automated, that would also be interesting.
Gu
Dear all :
I want to perform the calculation of Uranium coumpund, however only
non-relativistic pesudopotential for Uranium can be downloaded in the
official website.
If some of you have the PP I need ,would you mind sending me one ?
Best wishes!
--
Denghui (Linus) . Xing
Postgraduate
Key La
Hi All,
Could any of you please confirm me how the colors are chosen in the
attached figure?
I mean, what is the real meaning (orbital ? ) of the same color, suppose,
"blue" ?
Delta_5 and Sigma_4 imply two different character of the bands, but still
the same "blue" color for both has been used.
If
Dear All
I wish to calculate optical properties of mono layer of Transition metal di
chalcogenides.
I believe i have to use TDDFPT
i successfully used epsilon.x to calculate imaginary and real part of
dielectric function.
My question is
how to calculate refractive index, Refelectivity, Absorptio
On Fri, 2015-01-30 at 16:06 +0100, Suza W wrote:
> Hi All,
>
> Could any of you please confirm me how the colors are chosen in the
> attached figure?
> I mean, what is the real meaning (orbital ? ) of the same color, suppose,
> "blue" ?
Different colors means different representations of the smal
Dear Sohail Ahmad,
Note that the current implementation of TDDFPT in Quantum ESPRESSO can
be applied only for finite systems, using only a gamma point sampling of
the Brillouin zone (K_POINTS {gamma}) and supercells. General k points
sampling is not supported in TDDFPT (it is implemented but it
Dear Sohail,
Your issue is addressed in a number of standard EM texts, but you may want
to have a look at my 1965 PhD thesis on the optical properties of thin
germanium films which contains all the relevant algebra, "in reverse," that
is, obtaining the dielectric constants from experimental opt
Hi,
I am using neb to calculate activation energy of hydrogen in unit cell of
nickel. I have placed hydrogen in octahedral position and I am moving it to
another octahedral position as shown below. My question is whether neb can
calculates transition state which is tetrahedral site?. I have used a
*I have the same problem but I downloaded QE correctly, and still it
doesn't work. Can it be resulted from something else, not the improper
downloading?*
I use g95, gcc, QE5.1.
Regrads.
--
Hossein Daneshpajouh
MSc. student of School of Mechanical Engineering
College of Engineering, University of
