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

11 votes

2 answers

5k views

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

asked Sep 10, 2021 at 10:32

21 votes

3 answers

4k views

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

asked Aug 2, 2020 at 11:41

13 votes

1 answer

2k views

How to visualize spin density isosurfaces?

asked Mar 14, 2021 at 21:30

7 votes

2 answers

2k views

How to use gnuplot to draw Bandstructure and DOS from VASP outputs?

asked Apr 19, 2021 at 11:44

11 votes

3 answers

2k views

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

asked Aug 12, 2020 at 8:33

6 votes

2 answers

2k views

How to perform band-structure unfolding in VASP?

asked Feb 26, 2021 at 10:03

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

7 votes

1 answer

1k views

How to set NCORE, KPAR and NBANDS to speed up calculations on VASP?

asked Mar 17, 2021 at 11:57

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

7 votes

3 answers

1k views

How to determine the value of the difference (U-J) in "Dudarev's approach" for GGA+U calculation using the VASP?

asked Jan 27, 2021 at 7:40

9 votes

1 answer

980 views

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

asked Jul 28, 2020 at 12:59

6 votes

1 answer

969 views

How to calculate the magnetic anisotropy energy using the VASP code?

asked Mar 24, 2022 at 9:56

6 votes

1 answer

934 views

How to perform carrier-doping in VASP

asked Oct 2, 2021 at 10:00

10 votes

1 answer

921 views

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

asked Feb 20, 2021 at 10:21

9 votes

1 answer

904 views

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

asked Feb 16, 2021 at 21:48

6 votes

1 answer

896 views

How to create a POSCAR for hexagonal structure for VASP calculations?

asked Jul 28, 2020 at 13:04

8 votes

1 answer

877 views

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

asked Nov 20, 2021 at 12:10

10 votes

3 answers

870 views

How can I learn LaTeX?

asked Sep 10, 2021 at 14:51

7 votes

1 answer

849 views

How to solve this Phonopy-related problem?

asked Dec 21, 2021 at 11:13

7 votes

1 answer

831 views

How accurate is ALGO= All in VASP?

asked Oct 19, 2021 at 9:47

4 votes

1 answer

751 views

How to interpret spin density isosurface figures?

asked Apr 2, 2021 at 7:10

11 votes

1 answer

711 views

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

asked Jan 15, 2021 at 10:28

6 votes

1 answer

613 views

What is the meaning of EATOM tag in the POTCAR files of VASP?

asked Apr 1, 2021 at 16:15

8 votes

1 answer

547 views

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

asked Aug 28, 2021 at 9:47

10 votes

1 answer

536 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

9 votes

1 answer

500 views

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

asked Feb 12, 2021 at 11:33

20 votes

3 answers

499 views

Hexagonal lattice volume EOS fit

asked May 23, 2020 at 18:39

10 votes

1 answer

499 views

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

asked Aug 9, 2021 at 4:21

7 votes

1 answer

495 views

Which IBRION tag should be used for finite displacement method in calculating Phonons spectrum?

asked Dec 10, 2021 at 14:58

Stack Exchange Network

64 Questions

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

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

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

How to visualize spin density isosurfaces?

How to use gnuplot to draw Bandstructure and DOS from VASP outputs?

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

How to perform band-structure unfolding in VASP?

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

How to set NCORE, KPAR and NBANDS to speed up calculations on VASP?

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

How to determine the value of the difference (U-J) in "Dudarev's approach" for GGA+U calculation using the VASP?

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

How to calculate the magnetic anisotropy energy using the VASP code?

How to perform carrier-doping in VASP

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

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

How to create a POSCAR for hexagonal structure for VASP calculations?

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

How can I learn LaTeX?

How to solve this Phonopy-related problem?

How accurate is ALGO= All in VASP?

How to interpret spin density isosurface figures?

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

What is the meaning of EATOM tag in the POTCAR files of VASP?

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

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

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

Hexagonal lattice volume EOS fit

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

Which IBRION tag should be used for finite displacement method in calculating Phonons spectrum?