Dear Xin Jin,
Sorry that I have another matter to discuss. If you wish we may start a
separate thread on the subject I am eager to discuss. I have some concern about
your script. If you want to do calculation for BCC W you may need to use
ibrav=3. Note that for ibrav=3 the (primitive)
Dear All,
I am interested in calculating the surface band structure using QE and I am
also familiar with how to calculate the band structure of bulk material.
My question is
I plotted the structure band of the surface (111) I got energy degeneracy
as shown in the figure. how I can solve it
Dear MD NILOY KHAN,
Thank you for your question about the topic. Sorry, that I do not have answer
to your question but have some questions. I work with FCC metals. I also see in
the output:
point group O_h (m-3m)
there are 10 classes
the character table:
E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4
Dear Ramesh,
Yes, you are right. If you include option la2F=.true. Matdyn.x program will
calculate lambda file. All examples in tuturial of S. Ponce include this
option. Resulting lambda file is presented in page 7 of the same tutorial.
Sincerely yours,
M. Kondrin
On Oct 28 2022, Ramesh
Dear users and developers,
Did anybody succeed with the oped_grid.x code for LDA/GGA/vdw functionals?
I want to use epsilon.x for a big system (for which I do not have enough
computational resources to switch-off the symmetry for k-grid in scf
calculation), I am trying open_grid.x and the code
Dear Giuseppe,
Thank you a lot for your reply!
Will play with NaCl pair and different levels of theory, looks like a fun
system to understand theory better.
I do agree that the initial question is not well-defined. To limit the
topic to a semiconductor slab (for simplicity let it be symmetrical
