Chi Kou's user avatar
Chi Kou's user avatar
Chi Kou's user avatar
Chi Kou
  • Member for 3 years, 11 months
  • Last seen more than a month ago
  • Algeria
13 votes
1 answer
2k views

How to visualize spin density isosurfaces?

9 votes
1 answer
1k views

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

8 votes
1 answer
207 views

How to create the structure file for these materials?

8 votes
1 answer
402 views

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

6 votes
1 answer
515 views

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

7 votes
2 answers
2k views

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

8 votes
1 answer
248 views

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

5 votes
2 answers
391 views

What is the meaning of these d states names?

4 votes
1 answer
862 views

How to interpret spin density isosurface figures?

6 votes
1 answer
651 views

What is the meaning of EATOM tag in the POTCAR files of VASP?

10 votes
2 answers
2k views

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

10 votes
1 answer
593 views

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

8 votes
1 answer
119 views

How to solve this Bandup software problem?

8 votes
2 answers
485 views

What is the maximum allowed doping concentration?

8 votes
1 answer
164 views

How to calculate E_TM in the formation energy formulas?

7 votes
1 answer
2k views

How to set NCORE, KPAR and NBANDS to speed up calculations on VASP?

7 votes
2 answers
2k views

How to perform band-structure unfolding in VASP?

10 votes
1 answer
1k views

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

8 votes
1 answer
183 views

How to study a new material without any experimental data about it?

7 votes
1 answer
162 views

Will there be a difference between GGA and GGA+$U$ for material with Sc element involved?

6 votes
1 answer
128 views

Are these settings for HSEsol accurate enough?

9 votes
1 answer
519 views

How to perform HSEsol in VASP calculations?

7 votes
3 answers
1k views

How to determine the value of the difference (U-J) in "Dudarev's approach" for GGA+U calculation using the VASP?

7 votes
2 answers
329 views

What is the meaning of the "PRIMCELL.vasp" file generated by VASPKIT tool during bandstructure inputs generation?

11 votes
2 answers
1k views

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

11 votes
1 answer
786 views

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

9 votes
1 answer
446 views

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

22 votes
3 answers
4k views

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

5 votes
1 answer
514 views

Best vdW correction functional for transition metal dichalcogenides

10 votes
1 answer
222 views

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