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VASP Finder
VASP Finder
2:11 AM
1
Q: How to create doped possible structures for the calculation in VASP

Zul QarnianI want to find the doped structure of a compound. So i need to know how we can find the possible structures after substitution or interstitial doping? for example i want the possible structures for 6:120 P.S: I am new to this situation, before I studied 2D materials where the doping etc was easy....

density-functional-theory vasp crystallography
 
 
9 hours later…
VASP Finder
VASP Finder
11:36 AM
0
Q: How to run a band structure calculation in VASP using linear tetrahedron method

Lazarus98I was wondering how to resolve the error below for my band structure calculations. Is it possible to use the linear tetrahedron method (IMSEAR = -5) for determining band structures? If so, what files and format of the KPOINTS file is required?

vasp band-structure
 

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