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Matter Modeling
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Chan
  • Member for 2 years, 5 months
  • Last seen more than 1 year ago
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question
8
VdW-D3 correction with HSE06 functional in VASP
Dec 1, 2022
question
8
Which Exchange Correlational Functional should be chosen for calculation of optical properties in VASP using LOPTICS tag? [closed]
Dec 14, 2022
question
7
Optical Band gap determination from absorption coeffecient using DFT
Dec 7, 2022
question
7
How does one decide the directions in which they will calculate effective mass?
Aug 19, 2022
question
6
Optimizing geometry of materials under pressure using VASP [closed]
Nov 28, 2022
question
5
HSE06 band structure calculation in VASP stuck
May 30, 2023
question
5
How does one make sure that the [hkl] direction in ab-inito calculations is the same as in experimental calculations?
Aug 25, 2022
question
5
Change in space group upon application of stress during geometry relaxation in VASP
Oct 28, 2022
question
5
Can a material have negative phonon modes in the phonon spectrum but still exist?
Nov 20, 2022
question
4
Predicting parameters by taking a weighted average of multiple possible structures with energy rather than the structure with least energy
Nov 25, 2022