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Chi Kou
  • Member for 2 years
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  • Algeria
21 votes
2 answers
2k views

What are some good band-structure/DOS plotting tools/styles?

19 votes
3 answers
309 views

Hexagonal lattice volume EOS fit

18 votes
3 answers
2k views

k-points and ENCUT convergence tests before or after relaxation?

13 votes
1 answer
761 views

How to visualize spin density isosurfaces?

13 votes
1 answer
103 views

How to find reviewers for your paper?

12 votes
2 answers
259 views

What do we mean by spin-splitting energy?

11 votes
1 answer
78 views

Can crystal field splitting energy or spin-splitting energy be detected in a density-of-states plot? How?

11 votes
1 answer
115 views

Hexagonal lattice optimization

11 votes
1 answer
367 views

Are different eigensolvers consistent within VASP (Algo=Normal vs Fast)

11 votes
2 answers
2k views

Which image format is best to use in a scientific paper?

10 votes
3 answers
839 views

How can I learn LaTeX?

10 votes
1 answer
151 views

What is the difference between a half metal (HM) and a spin gapless semiconductor (SGS)?

10 votes
2 answers
570 views

How to create a KPOINTS file (k-path) for 4x4x1 supercell bandstructure calculation?

10 votes
1 answer
282 views

How to remove the fake k-points from vasprun.xml file in the calculation of HSE06 band structure?

10 votes
3 answers
1k views

How to generate KPOINTS file for HSE06 band-structure calculations?

10 votes
1 answer
333 views

How to calculate the formation energy of a monolayer using VASP?

10 votes
1 answer
156 views

What resources are available to learn how to do something in VASP?

9 votes
1 answer
251 views

What is the source of error in this mBJ-LDA calculation?

9 votes
2 answers
608 views

How to make a good HSE06 bandstructure for TMDC monolayer material (e.g.: WS2) in terms of VASP calculation INPUTS?

9 votes
1 answer
465 views

How to extract lattice constants a and c from relaxed hexagonal structure using VASP?

9 votes
1 answer
178 views

Does the DOS plotted by p4vasp already have Fermi energy subtracted?

9 votes
1 answer
262 views

How to perform HSEsol in VASP calculations?

9 votes
2 answers
64 views

Can these Band-gap specifications be attributed to a Half-Semiconductor material?

9 votes
1 answer
94 views

In which conditions can the self-consistent Hubbard U value calculated using Quantum Espresso be used for other VASP calculations?

9 votes
1 answer
66 views

How to improve a phonon spectrum calculation for a monolayer material?

8 votes
1 answer
142 views

How to choose a proper rotation matrix and apply it to rotate unit cell about Cartesian axis

8 votes
1 answer
154 views

When import volumetric data (spin density of CHGCAR) to VESTA which option should we pick here?

8 votes
1 answer
84 views

What is the meaning of element-rich environment in calculating formation energy?

8 votes
1 answer
144 views

How to create the structure file for these materials?

8 votes
1 answer
119 views

If Gaussian and Tetrahedron smearing method lead to different Fermi energies, which one is the correct?