User Chi Kou

6 votes

1 answer

973 views

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

asked Mar 24, 2022 at 9:56

3 votes

1 answer

397 views

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

asked Jan 31, 2022 at 10:07

6 votes

1 answer

264 views

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

asked Jan 30, 2022 at 8:55

5 votes

0 answers

92 views

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

asked Jan 7, 2022 at 21:21

9 votes

1 answer

212 views

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

asked Dec 22, 2021 at 12:10

7 votes

1 answer

852 views

How to solve this Phonopy-related problem?

asked Dec 21, 2021 at 11:13

7 votes

1 answer

498 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

79 views

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

asked Dec 3, 2021 at 10:46

8 votes

1 answer

883 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

9 votes

1 answer

217 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

6 votes

0 answers

165 views

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

asked Oct 29, 2021 at 7:10

12 votes

1 answer

121 views

How to find reviewers for your paper?

asked Oct 25, 2021 at 21:05

7 votes

1 answer

346 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

838 views

How accurate is ALGO= All in VASP?

asked Oct 19, 2021 at 9:47

6 votes

1 answer

937 views

How to perform carrier-doping in VASP

asked Oct 2, 2021 at 10:00

5 votes

2 answers

149 views

How to determine the right size of gnuplot terminal output?

asked Sep 11, 2021 at 8:39

10 votes

3 answers

870 views

How can I learn LaTeX?

asked Sep 10, 2021 at 14:51

11 votes

2 answers

5k views

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

asked Sep 10, 2021 at 10:32

7 votes

1 answer

177 views

In which cases should SOC be included?

asked Sep 1, 2021 at 5:06

9 votes

2 answers

88 views

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

asked Aug 29, 2021 at 11:55

8 votes

1 answer

548 views

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

asked Aug 28, 2021 at 9:47

4 votes

2 answers

396 views

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

asked Aug 23, 2021 at 11:10

10 votes

1 answer

500 views

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

asked Aug 9, 2021 at 4:21

8 votes

1 answer

201 views

How to create the structure file for these materials?

asked May 12, 2021 at 11:01

6 votes

1 answer

442 views

How to make this DOS plot more smooth and add more points around Fermi level?

asked Apr 23, 2021 at 10:57

8 votes

1 answer

379 views

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

asked Apr 21, 2021 at 8:35

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

1 answer

113 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

389 views

What do we mean by spin-splitting energy?

asked Apr 17, 2021 at 15:56

8 votes

1 answer

195 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

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

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

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

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 solve this Phonopy-related problem?

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?

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

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

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

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 to determine the right size of gnuplot terminal output?

How can I learn LaTeX?

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

In which cases should SOC be included?

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

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

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

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

How to create the structure file for these materials?

How to make this DOS plot more smooth and add more points around Fermi level?

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

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

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 meaning of element-rich environment in calculating formation energy?