Hello
To obtain the projected density of states for a particular atomic orbital you
calculate a weighted density of states , using as weight the square modulus
of the
projection of the wave-function to the atomic orbital. In quantum-espresso
this is done with the program projwfc.x
So
Dear QE
I would calculate in 2D the k-point (M-G-K) of the First Brillouin zone of
the (111) surface to calculate the band structure of Cu(111) I use the
lattice parameter a=3.62 A found from QE calculation
how can I find the coordinates of the points M-G-K manually?
Best
I found the following statement in release-notes:
New in 6.7 version:
* In vc-relax with Hubbard corrections, the final SCF calculation is done
by
reading atomic occupations from file produced during the vc-relax
(rather than recomputing them from scratch).
What are the advantages
Dear Dr. Pietro,
Thank you for your reply. I did not have a course on Quantum Mechanics and
Solid State Physics. But I am currently reading thoroughly text books on those
subjects. I have another question.
In Quantum Espresso the electron is considered to be described by plane-waves.
So,
On 11/30/22 06:37, 홍장희 wrote:
...epsilon and Z* not read (not found on file)
no effective charges, no IR activities
Can you tell me how enable the calculation of dielectric constant and
effective charges?
in the phonon calculation, set "epsil=.true."
Paoo
--
Paolo Giannozzi, Dip. Scienze
