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Matter Modeling
CW Tan's user avatar
CW Tan's user avatar
CW Tan's user avatar
CW Tan
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9
Should one perform geometry optimisation before calculating electronic/phonon band structures via DFT?
Nov 4, 2022
9
What files are important while taking backup of a VASP calculation?
Jun 14, 2023
8
Standard Practice for Relaxation, Band Structure and Density of States Calculations wrt smearing method
Oct 24, 2022
8
Do I have to use the same functional for dielectric function calculations, as the one used for relaxing the structure?
Jan 16, 2023
6
Benchmarking DFT vs Experimental Gaps - Confusion over Fundamental and Optical Gaps
Jul 21, 2023
6
VASPKIT and SeeK-path recommend different paths. Which one to choose?
Apr 30, 2023
6
DFT Treatment of Unbalanced Charges in Solids
Jan 3, 2023
6
How can I perform a cell shape relaxation in a specified direction using VASP?
Dec 9, 2023
5
What is the difference between relax and multiple scf calculation in Quantum ESPRESSO?
Mar 31, 2023
5
How can visualize a rectangular super cell of Graphene by VESTA
Jun 5, 2023