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Chi Kou's user avatar
Chi Kou's user avatar
Chi Kou
  • Member for 4 years, 2 months
  • Last seen more than a month ago
  • Algeria
10 votes
2 answers
1k views

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

26 votes
2 answers
8k views

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

3 votes
1 answer
592 views

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

4 votes
2 answers
441 views

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

6 votes
1 answer
1k views

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

6 votes
1 answer
349 views

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

7 votes
1 answer
1k views

How to solve this Phonopy-related problem?

10 votes
1 answer
1k views

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

6 votes
0 answers
192 views

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

5 votes
0 answers
97 views

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

10 votes
1 answer
258 views

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

7 votes
1 answer
597 views

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

7 votes
1 answer
92 views

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

9 votes
1 answer
261 views

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

11 votes
1 answer
131 views

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

11 votes
2 answers
443 views

What do we mean by spin-splitting energy?

10 votes
1 answer
545 views

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

5 votes
2 answers
186 views

How to determine the right size of gnuplot terminal output?

12 votes
1 answer
124 views

How to find reviewers for your paper?

7 votes
1 answer
439 views

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

7 votes
1 answer
1k views

How accurate is ALGO= All in VASP?

6 votes
1 answer
1k views

How to perform carrier-doping in VASP

10 votes
3 answers
880 views

How can I learn LaTeX?

7 votes
1 answer
179 views

In which cases should SOC be included?

11 votes
2 answers
6k views

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

8 votes
1 answer
648 views

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

9 votes
2 answers
106 views

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

11 votes
3 answers
2k views

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

10 votes
1 answer
677 views

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

6 votes
1 answer
448 views

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