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 need to simulate the energy of diatomic nitrogen..but how to
do it?
On Wed, 7 Jun 2023 at 16:17, shamik chakrabarti
<shamik15041...@gmail.com <mailto:shamik15041...@gmail.com>> wrote:
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 <peter.bl...@tuwien.ac.at
<mailto:peter.bl...@tuwien.ac.at>> wrote:
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 everything ....
Am 07.06.2023 um 11:08 schrieb shamik chakrabarti:
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
<https://materialsproject.org/materials/mp-12103/#electronic_Structure>"
However, after optimization (or even with the unoptimized
cell) we are getting vast different electronic band gap.
The structure on
"https://materialsproject.org/materials/mp-12103/#electronic_Structure <https://materialsproject.org/materials/mp-12103/#electronic_Structure>" tells band gap as *0.96 eV* while our optimized structure ( or even with the unoptimized structure) is giving the band gap as *~ 10.553 eV*. However the magnetic moment is coming the same (~0.6 muB) for both the cases. I am attaching the optimized struct file herewith this mail.
Looking forward to your response in this regards.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at
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