I don't think weights are different; one set is normalized, one set is not,
but weights are automatically normalized inside the code
Paolo
On Thu, Mar 14, 2019 at 7:14 PM Arena Konta wrote:
> Dear Professors Paolo and and Hari,
>
> I appreciate your both help. However, I am still a little bit
Hi,
I think, you are on the correct way, but you are taking double points on
every k-points (if you add all it is 128 but it should be 4x4x4 = 64). So,
take half on each. This can be understood by considering the Gamma (0.0 0.0
0.0) point only, there should be only one Gamma point, no?
Best,
Dear Professors Paolo and and Hari,
I appreciate your both help. However, I am still a little bit confused which
weights should I chose for lambda.x file. For example:
bravais-lattice index = 7
lattice parameter (alat) = 7.9506 a.u.
unit-cell volume =
On Tue, Feb 19, 2019 at 5:52 PM Arena Konta wrote:
(1) why the q-points are not the same (at least in the same order?
>
the algorithm is not exactly the same, but k-points are "the same" (i.e.
equivalent sets)
Paool
(2) how to guess weight of q-points from the output ph.x ?
>
> Thank you for
Hi,
I have answer for your 2nd question,
If you generate k-points for the 4 4 4 mesh using your pw.x wrote:
> Hello,
>
> I try to do el-ph calculations for noncentrosymmetric compounds (
> tetragonal BaNiSn3-type crystal structure, with space group I4mm (no. 107))
> using QE 6.2.1:
>
> The
Hello,
I try to do el-ph calculations for noncentrosymmetric compounds ( tetragonal
BaNiSn3-type crystal structure, with space group I4mm (no. 107)) using QE
6.2.1:
The calculations ph.x for q = 4 4 4 look follow:
bravais-lattice index = 7
celldm(1)= 7.90529 celldm(2)=
