I think I do not need Graphite at all. The formation energy of C5N should
be simulated by the following equation:
C6 + (1/2) N2 = C5N1 + (1/6) C6 where C6 is graphene monolayer.
Please correct me if I am wrong.
with regards,
On Wed, 7 Jun 2023 at 22:48, shamik chakrabarti
wrote:
> Dear Wien2k
Dear Wien2k users,
I have simulated Graphite using GGA & further adding
HSE06 to it. With GGA we get 0 eV band gap while with HSE06 we are getting
> 5 eV. Whether it is wrong or we should not use HSE06 at all?
We have simulated C5N1 with HSE06 for lithiation & it is giving
I have another question, should we use only 1 or 2 k-points?
On Wed, 7 Jun 2023 at 21:01, shamik chakrabarti
wrote:
> Thank you Sir
>
> On Wed, 7 Jun 2023, 21:00 Peter Blaha, wrote:
>
>> Looks ok.
>>
>>
>> Am 07.06.2023 um 14:41 schrieb shamik chakrabarti:
>>
>> Dear Prof. Blaha,
>>
>>
Thank you Sir
On Wed, 7 Jun 2023, 21:00 Peter Blaha, wrote:
> Looks ok.
>
>
> Am 07.06.2023 um 14:41 schrieb shamik chakrabarti:
>
> Dear Prof. Blaha,
>
> I am sending a cif file of diatomic N2 herewith
> this email. Kindly suggest to me if it is right.
>
> with
Looks ok.
Am 07.06.2023 um 14:41 schrieb shamik chakrabarti:
Dear Prof. Blaha,
I am sending a cif file of diatomic N2
herewith this email. Kindly suggest to me if it is right.
with regards,
On Wed, 7 Jun 2023 at 17:43, Peter Blaha wrote:
You have to simulate
Dear Prof. Blaha,
I am sending a cif file of diatomic N2 herewith
this email. Kindly suggest to me if it is right.
with regards,
On Wed, 7 Jun 2023 at 17:43, Peter Blaha wrote:
> You have to simulate a N2 molecule.
>
> Choose a box of about 205 bohr and put 2 N atoms
You have to simulate a N2 molecule.
Choose a box of about 205 bohr and put 2 N atoms at +/-z, such that
their distance is about the experimental distance.
Use identical RMT and RKMAX values when you simulate N2, C5N and graphite.
Am 6/7/23 um 13:24 schrieb shamik chakrabarti:
I think I
I think I need to simulate the energy of diatomic nitrogen..but how to do
it?
On Wed, 7 Jun 2023 at 16:17, shamik chakrabarti
wrote:
> Dear Prof. Blaha,
>
> I want to simulate the formation energy of C5N (nitrogen
> doped monolayer graphene) with respect to the phase separation
Dear Prof. Blaha,
I want to simulate the formation energy of C5N (nitrogen
doped monolayer graphene) with respect to the phase separation between C6 &
N. Which struct file of nitrogen then we should choose?
with regards,
On Wed, 7 Jun 2023 at 16:00, Peter Blaha wrote:
> Besides
Besides what Fabien answered:
The magnetic moment is fortunately 6 uB, not 0.6. Each N atom
contributes obviously 3 electrons.
If I interpret the website correctly, these are r2scan data, not PBE
anymore ???
Anyway, N in hcp close packed structure ???
In databases you can do
In case.scf you have to consider the global band gap, ":GAP (global)".
With you struct file this gap is 3.17 eV (still fare from 0.96 eV). The
two other values of the band gap (6.93 eV and 10.37 eV) in case.scf are
for spin-up and spin-down channels.
On 07.06.2023 11:08, shamik chakrabarti
Maybe: Use 3ddens (valence only) and integrate the layers and sum them
up properly.
But it could be too inaccurate due to the lousy grids
Am 07.06.2023 um 11:14 schrieb Laurence Marks:
Dear Gerhard,
Of course why it exists is textbook physics, e.g. the classic
Lang-Kohn paper
Dear Gerhard,
Of course why it exists is textbook physics, e.g. the classic Lang-Kohn
paper https://doi.org/10.1103/PhysRevB.3.1215. Unfortunately I don't think
a 1979 paper will indicate how to calculate it from Wien2k numbers.
Getting a relative number for the combination of the MIP and
Dear Wien2k users,
I have tried to optimize the crystal structure of Alpha-N2
by using data from "
https://materialsproject.org/materials/mp-12103/#electronic_Structure;
However, after optimization (or even with the unoptimized cell) we are
getting vast different electronic band
Maybe you find something useful in:
Springer Tracts in Modern Physics Vol. 85 Solid Surface Physics (1979)
J. HöIzl F.K.Schulte "Work Function of Metals"
It should be available online as pdf
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be
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