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Chi Kou
  • Member for 3 years, 5 months
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  • Algeria
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8 Answers

Score Activity Newest
7 votes

How to make a k-point convergence test for a bulk structure with a lower k-point in the z-direction?

  • vasp
  • quantum-espresso
  • convergence-test
  • k-points
  • answer-with-calculation
answered Aug 2, 2020 at 10:30
5 votes

How to calculate formation energy using DFT+U?

  • ab-initio-calculations
  • dft-u
  • formation-energy
answered Aug 26, 2021 at 8:52
5 votes
Accepted

Which one should be investigated first? dynamic stability or magnetic stability?

  • vasp
  • magnetism
  • phonons
answered Dec 5, 2021 at 17:48
5 votes

Unable to install P4Vasp

  • vasp
  • software-assistance
  • visualization-software
answered Mar 10, 2022 at 23:05
4 votes
Accepted

In VASP, which option is better for monolayer relaxation: ISIF=3 or ISIF=4?

  • density-functional-theory
  • vasp
  • cell-optimization
  • monolayer
answered Jan 14, 2022 at 8:08
2 votes

DOSCAR file during structure relaxation is useless?

  • density-functional-theory
  • vasp
answered Dec 22, 2021 at 9:25
2 votes
Accepted

What is the source of this band structure and DOS inconsistency?

  • vasp
  • band-structure
  • density-of-states
answered Aug 24, 2021 at 20:10
1 vote
Accepted

Hexagonal lattice volume EOS fit

  • density-functional-theory
  • software
  • vasp
answered Jul 28, 2020 at 13:14
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