Okay
I will try again.
Thank you for your assistance
Pacome
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On Tue, Mar 19, 2019 at 3:51 PM Pacome NGUIMEYA
wrote:
Dear Paolo,
> I tried 9 9 9 1 1 1 and 9 9 9 0 0 0 but I still got the same error
> message.
>
I did the same and it works for me
Paolo
I moved back to QE-6.1 and I was able to calculate the DOS. I ran the
> SCF calculation first, followed
Dear Paolo,
I tried 9 9 9 1 1 1 and 9 9 9 0 0 0 but I still got the same error
message.
I moved back to QE-6.1 and I was able to calculate the DOS. I ran the
SCF calculation first, followed by the NSCF calculation (with smearing,
degauss value and shifted k-points 9 9 1) afterward I ran the
Dear Pacome
6.3 was released in July 2018 and in fact the new variable to dos.x was
introduced only later in august
You can download 6.4 and use that one.
Pietro
On 03/17/2019 07:07 AM, Pacome NGUIMEYA wrote:
Dear Pietro,
I ran the scf calculation follows by the nscf calculation with
Dear Pietro,
I ran the scf calculation follows by the nscf calculation with
occupation='smearing', smearing and degauss (with QE-6.3.0).
I added bz_sum = 'tetrahedra_opt' in the dos.x input file and I ran
it but, it crashed and I got the following error message
task # 0
from
Try uniform k-point grids like "N N N 1 1 1" or "N N N 0 0 0". While your
axis are anisotropic, the three primitive lattice vectors have the same
length (look at their definition and at the reprinted values) so you should
divide along the three directions by the same numbers. Doing otherwise
Hi Oleksandr
Yes you are right, I just checked in the code, initializinfg the
tetrahedra 2D grids are just considered as 3D grids because of the
periodicity.
As for results I used tetrahedra for dos and pdos ( in 3D systems) and
results are fine. Never used it for scf calculations though.
Hello Pacome and Pietro,
I can confirm that tetrahedra_opt works for the 2D k-point meshes, both
for scf/nscf and dos.x/projwfc.x calculations, so it should be
implemented at least in some way. The other thing is that I am not
convinced with the credibility of results I obtain, but it is a
Hello Pacome
using qe-6.3 you can actually run the nscf calculation without
specifying occupation=tetrahedra leave smearing or whatever else and
just take care to check that you are computing as many bands you need,
which as I read you are already doing specifying nbnd.
In the dos.x input
Hi all,
I have been trying to run the calculation of the Density of State (DOS) for
TaAs using *QE-6.1* but It always crashes and returns the following error
message:
task # 6
from tetra_init : error #26
cannot remap grid on k-point list
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