Dear Mortars
Thank you for guidelines. I concluded that if I replace the line
K_POINTS gamma
With line similar to the following
K_POINTS
1 1 1 1 1 1
I will be able to do the berry phase calculations with pw.x program. Is it
true?
Cordially yours
Parham Shenavar
Electronic Engineering
Shiraz
Dear Dario,
Thank you for a kind reply. You mean that if it is converged without
smearing option, then there is no problem on doing turboTDDF calculation.
Am I correct?
Sincerely,
Sunghwan Choi
Sunghwan Choi
Ph.D candidate
Computational Quantum Molecular
Dear users
I have been to vc-relax my system with hybrid pseudopotentials. However, I
always end up with this error message.
%%
Error in routine electrons (1):
dexx is negative! Check that exxdiv_treatment is
Dear users
I have been to vc-relax my system with hybrid pseudopotentials. However, I
always end up with this error message.
%%
Error in routine electrons (1):
dexx is negative! Check that exxdiv_treatment is
Hi,
Is it possible to obtain atom-resolved vibrational density of states using
QE?
Thanks,
>
Suza
>
>
> PhD, Research Fellow,
>
> Department of Physics and Materials Science,
>
> City University of Hong Kong
>
> Tel: +852 3442 4000
>
> Fax:+852 3442 0538
>
Dear QE users,
I am working on metal doped graphene and I would like to know the correct
way of setting up the K-point grid for scf and nscf calculation.
For scf, I have used:
K_POINTS {automatic}
6 6 1 0 0 0
But for nscf, I am not sure, will shifting x y directions gives better
Dear Parham,
I never studied quantum dots , so I cannot give a particular recommendation.
But for the electric field in Berry phase formalism I can say that Gamma point
only is not implemented in pw.x but it the default and only option in cp.x. In
pw.x you can use one kpoint but it has to be
Dear all
I did charge analysis on a quantum dot using gamma point only. I want study
of charge analysis under influence of a constant electric field using
lelfield=.true. option.
1. Is it possible? I found a lot of examples that deal with k-points while
I am only using gamma point.
2. If I want
dear Muhammad Adnan Saqlain,
gamma extrapolation is a way to deal with the ill defined value of
the exchange integral between wfcs at k and k+q in the limit of q->0.
if you use a truncated coulomb interaction that limit is not ill
defined.
no need to use the gamma_extrapolation
Dear Prof Clavijo
I am extremely sorry for my misleading title of the calculation. Actually,
It was a cubic structure consisting of Cs, Pb and I. I deliberately did not
put the atoms in the calculation. more over I do not know why the algorithm
for cell movement was not copied it was however
Dear Sunghwan,
I have not used the code on systems with the characteristics you describe.
This is my guess: As far as the ground state of your quantum dot converges
without a smearing the turboTDDFT code can be used and will be stable.
While the independent electron polarizability of a 0 gap
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