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CW Tan
Singapore
https://cw-tan.github.io/
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Top Questions
8
votes
Standard Practice for Relaxation, Band Structure and Density of States Calculations wrt smearing method
vasp
band-structure
density-of-states
smearing
asked Oct 24, 2022 at 9:45
mattermodeling.stackexchange.com
8
votes
Do I have to use the same functional for dielectric function calculations, as the one used for relaxing the structure?
vasp
geometry-optimization
structure
functional
dielectric-constants
asked Jan 16, 2023 at 8:34
mattermodeling.stackexchange.com
6
votes
Benchmarking DFT vs Experimental Gaps - Confusion over Fundamental and Optical Gaps
density-functional-theory
electronic-structure
optical-properties
bandgap
asked Jul 21, 2023 at 7:34
mattermodeling.stackexchange.com
6
votes
DFT Treatment of Unbalanced Charges in Solids
density-functional-theory
vasp
asked Jan 3, 2023 at 15:32
mattermodeling.stackexchange.com
Top Answers
9
Should one perform geometry optimisation before calculating electronic/phonon band structures via DFT?
mattermodeling.stackexchange.com
9
What files are important while taking backup of a VASP calculation?
mattermodeling.stackexchange.com
6
VASPKIT and SeeK-path recommend different paths. Which one to choose?
mattermodeling.stackexchange.com
6
How can I perform a cell shape relaxation in a specified direction using VASP?
mattermodeling.stackexchange.com
5
What is the difference between relax and multiple scf calculation in Quantum ESPRESSO?
mattermodeling.stackexchange.com
5
How can visualize a rectangular super cell of Graphene by VESTA
mattermodeling.stackexchange.com
mattermodeling.stackexchange.com