I'm not sure what the purpose of this should be, but anyway:
Generate the desired k-mesh using xcrysden
x lapw1 -band
This gives you case.energy, where all energies are listed in a fairly
convenient way.
Now you need to write your own program, forinstance with a Histogram
method.
Dear wien2k users,
I have a technical question if somebody could help from own experience
or provide some hints.
I would like to calculate DOS by only considering the k points belonging
to one specific high symmetry direction (not from all the BZ). For
instance Delta direction
Do you
Thanks
Can i calculate arbitrary PDOS arising from two distinct atoms, manually just
by adding the respective column (and considering multiplicity?)?
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dear uses
I am trying to calculate DOS of compound with stoichiometric A 2 B 1-x C x
by asist of supercell approach.The atom B, in first and end series have one
position but in intermediate cases it split into two distinct positions.Now i
want to calculate the partial DOS of d orbital of B
See the posts:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10872.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10873.html
On 9/21/2015 11:35 AM, Seyyed Amir Abbas Emami wrote:
dear uses
I am trying to calculate DOS of compound with
When using the QTL-program, you can define your own coordinate system.
Rotating x,y by 45 degrees does exactly what you want.
Am 10.09.2011 05:14, schrieb Yundi Quan:
Hi, All,
When calculating partial DOS, usually px,py,pz, are used. Is it possible to
use a new basis set like px+py, px-py
Hi, All,
When calculating partial DOS, usually px,py,pz, are used. Is it possible to
use a new basis set like px+py, px-py and pz.
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