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2:53 AM
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Q: Tool for plotting spin texture

Gabriel ElyasIs there a tool that can plot a spin texture graph like these two examples below: Or does anyone know an example using matplotlib?

 
 
4 hours later…
6:43 AM
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Q: Structural stability of Graphene

Thejan Hasarangais it acceptable if I came up with around -8.5ev/atom for cohesive energy of graphene?, Literature is in the range 7.3-7.9 ev/atom The formula used for cohesive energy calculation Codes I have used Total energy of single carbon atom &CONTROL calculation = 'scf', prefix = 'Isolated_C...

 
@TylerSterling Thank you, I will check that I am using a well-converged supercell instead of a unit cell as in the previous method.
 
7:49 AM
@TylerSterling Why using a unitcell is not for phonon calculations?
 
 
5 hours later…
12:25 PM
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Q: Why the number of atoms is different in xyz file and POSCAR file?

Nilabja Kanti SarkarI am trying to make POSCAR file and xyz file using vasp for NbReSi compound using VESTA. However, I notice that the number of atoms for xyz file is given as 41 whereas for POSCAR is it 36. Can anyone kind to explain why there is the difference? The cif file is given here #(C) 2023 by FIZ Karlsru...

 
 
4 hours later…
4:03 PM
@FarahShehzadi Please read my answer to the posts I linked and to your question
 

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