Dear forum
I want to use external charge density in nscf calculation. How I do
this? Please give me a suggestion .
with best regards
Joydev De
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Joydev De
School of Physical Sciences
National Institute of Science Education and Research
IOP Campus, Sachivalay Marg
Bhubaneswar, Odisha
Dear Espresso users,
I want to obtain the total energy of an indium atom. In has an electronic
configuration of [Kr]4d10 5s2 5p1, so the ground state should be a doublet due
to the 1 unpaired p electron, and thus calculation of the isolated atom should
yield a magnetization of 1 Bohr Magneton.
On Wed, 2015-05-20 at 12:09 -0500, J. D. Burton wrote:
> Greetings,
>
>
>
> I want to artificially increase/decrease the effects of spin-orbit coupling
> for pedagogical purposes (specifically, I want to artificially
> increase/decrease magnetocrystalline anisotropy in a certain magnetic
>
Dear pwscf users,
As I know, when conductive bands or valance bands pass fermi level, we can
use DOS to obtain carriers.
But the situation changes with muti-bands pass fermi level.
Do anyone know how to calculate the carriers (holes and electrons) density
when many bands pass fermi
Dear Dhirendra
The hubbard_l and hubbard_occ variables identify the angular momentum channel
and starting occupation of the electronic shell you are going to correct
with U, respectively. In the case of Si, Ge and Sn the values are usually set
to the same values of C (1 and 2.0), but remember
