Thanks Guido. I understand this starting_magnetization switch now. I
wasn't using DFT+U since I first wanted to see what happens without any
U correction and planned to use U correction later. But this is a good
suggestion to set a near 0 U value to have the occupation matrix in the
output. I w
Thank you for your help. However, your suggestion haven't solve the problem,
the calculation environment I use is a supercomputing cloud environment. In
this environment, the core is default to be 128, if the number is less then
128, system will regard it as 128. So I can't reduce the cores.
>
Hello,
you could try to set -pd .true. when executing bands.x, so in your case: srun
-n 128 bands.x -pd .true. bands.out
Best,
Simon
Am Freitag, Februar 23, 2024 11:31 CET, schrieb wangzongyi via users
:
> Thank you for your help. However, your suggestion haven't solve the problem,
> the calc
hi,
I am new to QE.
I start with the simple pw scf code of graphene 1x1 unit cell (i.e.
nat=2) then the DOS and BS was obtained.
After that pw scf code was changed to 3x3 cell (i.e. nat =18) then the
obtained DOS and BS was not similar to 1x1 (changing the number of
kpoints was not make two BS
Dear all,
I am currently engaged in a project that requires the simulation of a
material doped with a *3% concentration (let's say)*. Given the specific
nature of this task, I find myself in need of your expertise and guidance
to proceed effectively.
Please provide insights on the appropriate appr
Dear Wenusara,
the 3x3 supercell has a much larger amount of vacuum, this is a typical
source of problems with graphene, as one electron may like to wonder out
in the vacuum. Sticking to 5-10Å of vacuum is enough and should work
fine, i.e. when you multiply celldm(1) by 3, you should also div
