User Chi Kou

22 votes

2 answers

6k views

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

asked Aug 14, 2020 at 9:12

21 votes

3 answers

4k views

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

asked Aug 2, 2020 at 11:41

19 votes

3 answers

490 views

Hexagonal lattice volume EOS fit

asked May 23, 2020 at 18:39

13 votes

1 answer

2k views

How to visualize spin density isosurfaces?

asked Mar 14, 2021 at 21:30

12 votes

1 answer

118 views

How to find reviewers for your paper?

asked Oct 25, 2021 at 21:05

11 votes

2 answers

5k views

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

asked Sep 10, 2021 at 10:32

11 votes

2 answers

371 views

What do we mean by spin-splitting energy?

asked Apr 17, 2021 at 15:56

11 votes

1 answer

110 views

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

asked Apr 17, 2021 at 21:15

11 votes

3 answers

2k views

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

asked Aug 12, 2020 at 8:33

11 votes

1 answer

204 views

Hexagonal lattice optimization

asked May 3, 2020 at 11:14

11 votes

1 answer

645 views

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

asked Jan 15, 2021 at 10:28

11 votes

2 answers

1k views

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

asked Jan 19, 2021 at 19:27

10 votes

1 answer

505 views

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

asked Oct 31, 2020 at 11:14

10 votes

2 answers

1k views

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

asked Aug 14, 2020 at 9:07

10 votes

1 answer

831 views

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

asked Feb 20, 2021 at 10:21

10 votes

1 answer

196 views

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

asked Jul 28, 2020 at 19:23

10 votes

3 answers

867 views

How can I learn LaTeX?

asked Sep 10, 2021 at 14:51

10 votes

1 answer

437 views

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

asked Aug 9, 2021 at 4:21

9 votes

2 answers

84 views

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

asked Aug 29, 2021 at 11:55

9 votes

1 answer

202 views

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

asked Nov 18, 2021 at 11:21

9 votes

1 answer

196 views

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

asked Dec 22, 2021 at 12:10

9 votes

1 answer

479 views

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

asked Feb 12, 2021 at 11:33

9 votes

1 answer

806 views

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

asked Feb 16, 2021 at 21:48

9 votes

1 answer

917 views

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

asked Jul 28, 2020 at 12:59

9 votes

1 answer

390 views

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

asked Jan 1, 2021 at 13:51

9 votes

1 answer

443 views

How to perform HSEsol in VASP calculations?

asked Jan 31, 2021 at 9:11

8 votes

1 answer

365 views

Why is VASP so popular for 2D materials?

asked Jul 28, 2020 at 13:06

8 votes

1 answer

171 views

How to study a new material without any experimental data about it?

asked Feb 10, 2021 at 21:29

8 votes

1 answer

109 views

How to solve this Bandup software problem?

asked Mar 17, 2021 at 9:47

8 votes

1 answer

170 views

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

asked Apr 16, 2021 at 16:35

Stack Exchange Network

64 Questions

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

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

Hexagonal lattice volume EOS fit

How to visualize spin density isosurfaces?

How to find reviewers for your paper?

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

What do we mean by spin-splitting energy?

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

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

Hexagonal lattice optimization

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

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

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

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

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

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

How can I learn LaTeX?

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

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

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

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

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

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

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

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

How to perform HSEsol in VASP calculations?

Why is VASP so popular for 2D materials?

How to study a new material without any experimental data about it?

How to solve this Bandup software problem?

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