DearGiuseppe:
Thanks for your response, I use Ver.5.3.0 of QE and GGA in the form of PBE.
About the type of pseudopotential, I use PAW from THEOS, according to the
website it said that PAW type is widely tested and no error is reported.
I study some paper which is experiment, they dope with Ag
Hi all,
I'm trying to account for the energy contribution of London dispersion
forces on the total energy of a hydrazine-nickel system.
Could someone please assist me as to how to account for London
dispersion forces with QE or essentially how to do a DFT-D2 calculation
with the the aim of
On Apr 28, 2016, at 4:42 PM, Fabricio Cannini wrote:
> On 28-04-2016 10:00, Filippo SPIGA wrote:
>> Hello Fabricio,
>>
>> On Apr 25, 2016, at 10:46 PM, Fabricio Cannini wrote:
>>> I'm not sseing 'QE-GPU-5.4.0.tar.gz' on the qe-forge link, and no
>>>
Dear Yao-Hong
it is difficult to say much without seeing any detail of your calculation
(version of the code, method, functional, pseudopotentials, ...)
> My question is should I do the vc-relax again after doping?
Yes, you should do it. And sometimes you should also check the stress tensor
Dear Vahid,
they are written in direct space, in the basis of the pattern (unless you use
the dvscf_star input variables, which allow you to specify patterns or
Cartesian basis). They are nevertheless complex numbers, at Gamma they can be
chosen Real, but I'm not sure this is enforced.
On
On 01/05/2016 10:33, Kanak Datta wrote:
>
> In projected density of states calculation, how can I calculate DOS at
> specific K point say, Gamma, M and other symmetry point in the
> Brillouin zone?
>
>
Dear Kanak,
you can do in two ways:
1) do a NSCF or band calculation with only one k-point,
To compute the total dos you just perform an nscf pw.x calculation with an
n1xn2nx3 grind in the Brillouin zone. To compute the DOS at specific k-points
you can perform the nscf
calculation at specific k-points in the BZ (e.g. re-diagonalize the Hamiltonian
at just one k-point), followed by