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Chi Kou
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6 votes
1 answer
654 views

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

3 votes
1 answer
224 views

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

6 votes
1 answer
173 views

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

5 votes
0 answers
88 views

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

9 votes
1 answer
174 views

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

7 votes
1 answer
604 views

How to solve this Phonopy-related problem?

7 votes
1 answer
361 views

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

6 votes
1 answer
63 views

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

8 votes
1 answer
530 views

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

9 votes
1 answer
179 views

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

6 votes
0 answers
143 views

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

12 votes
1 answer
114 views

How to find reviewers for your paper?

7 votes
1 answer
276 views

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

7 votes
1 answer
598 views

How accurate is ALGO= All in VASP?

6 votes
1 answer
669 views

How to perform carrier-doping in VASP

5 votes
2 answers
105 views

How to determine the right size of gnuplot terminal output?

10 votes
3 answers
863 views

How can I learn LaTeX?

10 votes
2 answers
4k views

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

7 votes
1 answer
171 views

In which cases should SOC be included?

9 votes
2 answers
79 views

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

7 votes
1 answer
410 views

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

4 votes
2 answers
343 views

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

10 votes
1 answer
339 views

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

8 votes
1 answer
175 views

How to create the structure file for these materials?

6 votes
1 answer
317 views

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

8 votes
1 answer
316 views

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

7 votes
2 answers
2k views

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

11 votes
1 answer
102 views

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

11 votes
2 answers
342 views

What do we mean by spin-splitting energy?

8 votes
1 answer
150 views

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