User Chi Kou

21 votes

2 answers

2k views

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

asked Aug 14, 2020 at 9:12

19 votes

3 answers

309 views

Hexagonal lattice volume EOS fit

density-functional-theory software vasp

asked May 23, 2020 at 18:39

18 votes

3 answers

2k views

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

density-functional-theory vasp quantum-espresso convergence-test

asked Aug 2, 2020 at 11:41

13 votes

1 answer

761 views

How to visualize spin density isosurfaces?

density-functional-theory vasp

asked Mar 14, 2021 at 21:30

13 votes

1 answer

103 views

How to find reviewers for your paper?

publishing

asked Oct 25, 2021 at 21:05

12 votes

2 answers

259 views

What do we mean by spin-splitting energy?

density-of-states transition-metals spin crystal-field

asked Apr 17, 2021 at 15:56

11 votes

1 answer

78 views

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

density-of-states transition-metals spin crystal-field

asked Apr 17, 2021 at 21:15

11 votes

1 answer

115 views

Hexagonal lattice optimization

density-functional-theory vasp optimization

asked May 3, 2020 at 11:14

11 votes

1 answer

367 views

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

density-functional-theory vasp magnetism

asked Jan 15, 2021 at 10:28

11 votes

2 answers

2k views

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

software-recommendations publishing

asked Sep 10, 2021 at 10:32

10 votes

3 answers

839 views

How can I learn LaTeX?

software-recommendations publishing

asked Sep 10, 2021 at 14:51

10 votes

1 answer

151 views

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

band-structure density-of-states spintronics

asked Aug 9, 2021 at 4:21

10 votes

2 answers

570 views

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

density-functional-theory vasp band-structure

asked Jan 19, 2021 at 19:27

10 votes

1 answer

282 views

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

density-functional-theory vasp band-structure hse06

asked Oct 31, 2020 at 11:14

10 votes

3 answers

1k views

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

density-functional-theory vasp k-points

asked Aug 12, 2020 at 8:33

10 votes

1 answer

333 views

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

density-functional-theory vasp

asked Feb 20, 2021 at 10:21

10 votes

1 answer

156 views

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

density-functional-theory software reference-request vasp one-topic-per-answer

asked Jul 28, 2020 at 19:23

9 votes

1 answer

251 views

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

density-functional-theory vasp band-structure

asked Feb 12, 2021 at 11:33

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?

density-functional-theory vasp band-structure hse06

asked Aug 14, 2020 at 9:07

9 votes

1 answer

465 views

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

density-functional-theory vasp optimization

asked Jul 28, 2020 at 12:59

9 votes

1 answer

178 views

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

density-functional-theory vasp density-of-states

asked Jan 1, 2021 at 13:51

9 votes

1 answer

262 views

How to perform HSEsol in VASP calculations?

density-functional-theory vasp magnetism hse06

asked Jan 31, 2021 at 9:11

9 votes

2 answers

64 views

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

vasp band-structure spintronics

asked Aug 29, 2021 at 11:55

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?

vasp quantum-espresso dft-u hubbard-model

asked Nov 18, 2021 at 11:21

9 votes

1 answer

66 views

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

vasp phonons dfpt

asked Dec 22, 2021 at 12:10

8 votes

1 answer

142 views

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

vasp crystallography density-of-states vesta

asked Nov 20, 2021 at 12:10

8 votes

1 answer

154 views

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

density-functional-theory vasp vesta

asked Apr 21, 2021 at 8:35

8 votes

1 answer

84 views

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

density-functional-theory

asked Apr 16, 2021 at 16:35

8 votes

1 answer

144 views

How to create the structure file for these materials?

density-functional-theory vasp

asked May 12, 2021 at 11:01

8 votes

1 answer

119 views

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

vasp band-structure density-of-states fermi-energy smearing

asked Aug 28, 2021 at 9:47

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64 Questions

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

Hexagonal lattice volume EOS fit

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

How to visualize spin density isosurfaces?

How to find reviewers for your 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?

Hexagonal lattice optimization

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

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

How can I learn LaTeX?

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

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 generate KPOINTS file for HSE06 band-structure calculations?

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

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

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

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

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?

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?

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

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

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

How to create the structure file for these materials?

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