User Chi Kou

22 votes

2 answers

5k views

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

asked Aug 14, 2020 at 9:12

3 votes

1 answer

215 views

How to start with the elastic properties of 2D materials using the VASP code?

asked Jan 31, 2022 at 10:07

4 votes

2 answers

340 views

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

asked Aug 23, 2021 at 11:10

6 votes

1 answer

641 views

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

asked Mar 24, 2022 at 9:56

6 votes

1 answer

168 views

What is the difference between elastic and mechanical properties of materials?

asked Jan 30, 2022 at 8:55

7 votes

1 answer

594 views

How to solve this Phonopy-related problem?

asked Dec 21, 2021 at 11:13

8 votes

1 answer

634 views

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

asked Feb 16, 2021 at 21:48

6 votes

0 answers

142 views

What is the minimum supercell size for phonon spectrum calculation for this monolayer system? [closed]

asked Oct 29, 2021 at 7:10

5 votes

0 answers

88 views

How to set the AFM configuration in this doped monolayer system? [closed]

asked Jan 7, 2022 at 21:21

9 votes

1 answer

166 views

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

asked Dec 22, 2021 at 12:10

8 votes

1 answer

527 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

7 votes

1 answer

353 views

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

asked Dec 10, 2021 at 14:58

6 votes

1 answer

62 views

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

asked Dec 3, 2021 at 10:46

9 votes

1 answer

177 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

11 votes

1 answer

100 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

2 answers

342 views

What do we mean by spin-splitting energy?

asked Apr 17, 2021 at 15:56

9 votes

1 answer

416 views

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

asked Feb 12, 2021 at 11:33

5 votes

2 answers

105 views

How to determine the right size of gnuplot terminal output?

asked Sep 11, 2021 at 8:39

12 votes

1 answer

114 views

How to find reviewers for your paper?

asked Oct 25, 2021 at 21:05

7 votes

1 answer

275 views

How to perform linear response theory calculation of U Hubbard parameter in VASP?

asked Oct 23, 2021 at 7:21

7 votes

1 answer

589 views

How accurate is ALGO= All in VASP?

asked Oct 19, 2021 at 9:47

6 votes

1 answer

660 views

How to perform carrier-doping in VASP

asked Oct 2, 2021 at 10:00

10 votes

3 answers

862 views

How can I learn LaTeX?

asked Sep 10, 2021 at 14:51

7 votes

1 answer

171 views

In which cases should SOC be included?

asked Sep 1, 2021 at 5:06

10 votes

2 answers

4k views

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

asked Sep 10, 2021 at 10:32

7 votes

1 answer

402 views

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

asked Aug 28, 2021 at 9:47

9 votes

2 answers

78 views

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

asked Aug 29, 2021 at 11:55

11 votes

3 answers

2k views

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

asked Aug 12, 2020 at 8:33

10 votes

1 answer

327 views

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

asked Aug 9, 2021 at 4:21

6 votes

1 answer

306 views

What is the best setting for this workstation to speed up VASP calculations?

asked Mar 27, 2021 at 16:35

Stack Exchange Network

64 Questions

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

How to start with the elastic properties of 2D materials using the VASP code?

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

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

What is the difference between elastic and mechanical properties of materials?

How to solve this Phonopy-related problem?

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

What is the minimum supercell size for phonon spectrum calculation for this monolayer system? [closed]

How to set the AFM configuration in this doped monolayer system? [closed]

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

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

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

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

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

What do we mean by spin-splitting energy?

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

How to determine the right size of gnuplot terminal output?

How to find reviewers for your paper?

How to perform linear response theory calculation of U Hubbard parameter in VASP?

How accurate is ALGO= All in VASP?

How to perform carrier-doping in VASP

How can I learn LaTeX?

In which cases should SOC be included?

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

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

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

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

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

What is the best setting for this workstation to speed up VASP calculations?