Dear QE developers,
I found that physical constant conversion factors are incorrect in the q-e
version 6.2 and 6.4.1. For example, Bohr to ang conversion factor is around
0.529177208591, while nist codata value (
https://physics.nist.gov/cgi-bin/cuu/Value?bohrrada0) is 5.291 772 109 03
e-11
In this case, the polarization quantum is twice what it should be
> (using the analytical expression). For Ca3Mn2O7, it prints mod 1 and
> the polarization is the same as the one calculated analytically.
>
> What is this mod and why this diference? What is the correct
> polarizatio
On Tue, Jan 14, 2020 at 1:10 PM Shoaib Muhammad wrote:
>
> Another issue is that some times in vc-relax calculations using hybrid XC
> functions, optimization does not converge and stress, force, lattice
> parameters, optimization energy keep fluctuating between 2 points only.
>
it seems to be
Dear QE users,
For a large system calculating phonons in the whole BZ is so time-consuming.
Is there any way that after calculating phonons at Gamma point derive the
phonon density of states and the corresponding contributions of each atom to it
(phonon pdos) at this point?
Many thanks in
Hi
You have plotted the band structure in particular path in BZ but, DOS
is plotted over volume or atom i think.
This may also sometime lead to mismatch of the band gap, check your
k-point path used to plot the band structure.
On Wed, Jan 22, 2020 at 3:08 PM Timrov Iurii wrote:
>
Dear all,
Thank you very much for your suggestions.
@Pietro: Do I understand you correctly that there is already some work
in progress on making bandUP compatible with the newest QE version?
Please let me know if there is any way I can help, e.g. with testing the
code.
Best regards,
Dominik
Dear all,
I tried to find something in the archive but was not successful.
In noncollinear calculations I can plot the spin expectation values
using bands.x.
Those are calculated using the standard Pauli matrices. Yet, spin is not
a good
quantum number anymore once I have SOC. Thus, I
Dear Poonam Sharma,
> ...i m not sure this band structure is correct or not.
Check the literature, there are many studies of NiO using DFT+U. For example,
see Fig. 2(b) in Campo and Cococcioni, J. Phys.: Condens. Matter 22, 055602
(2010). You can try to use exactly the same parameters of
