I wish your wait won’t be long, but, please, be advised that this forum is not
a commercial service and that there are no guarantees on the response time, not
even on the correctness of the replies. All I can say is that the older is the
QE version the users utilise, the less likely it is that
I am waiting for the reply.
> Dear QE users,
>
> I am trying to calculate the PWCOND calculation in semiconductor trilayer
> systems QE-5.2.0 with 36 no. of atoms in the unit cell for 9 9 1 k points.
> After few minutes of calculation it gives an error as follows
>
>
>
>
Dear Nirmal,
there can be several reasons why you find such a (possibly strange) behaviour.
I give you two possible reasons, that I can easily explain.
One is that one of the two calculations (or both) is (are) wrong, but this
point might be better assessed if you provide the inputs of both
Dear Quantum Espresso Users and Developers,
I have calculated scf energy for a graphene sheet and obtained the
value -205.39676576 Ry. But this scf energy is not matching or close to the
energy obtained at different steps of MD simulation. There is a significant
deviation in magnitude as well as
On Wed, Feb 23, 2022 at 3:14 PM Kazume NISHIDATE
wrote:
(Or does it mean that the projwfc.x could not recognize the f-state?)
>
projwfc.x recognizes f-states, as long as atomic f wavefunctions are
present in the pseudopotential file
Paolo
>
>
>
> 敬具
> Best regards
>
> ---
> 西館数芽
> Kazume
Dear Giuseppe,
Thank you for your comment.
The output file of the calculation using the ‘legacy' pseudopotentials contains
the following lines.
number of atoms/cell = 20
number of atomic types = 4
number of electrons = 164.00
And it seemed me provide us a ‘correct’ band structure.
(Note
Please keep in mind that I'm not an expert of materials containing f
elements (I've never performed a single calculation using f
elements!), thus I can only ask very generic questions and provide
very generic comments.
I don't see a Pr f shell in the projwfc.x plots you posted. Maybe I
