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
8 votes
1 answer
402 views

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

8 votes
1 answer
164 views

How to calculate E_TM in the formation energy formulas?

8 votes
2 answers
486 views

What is the maximum allowed doping concentration?

8 votes
1 answer
1k views

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

8 votes
1 answer
207 views

How to create the structure file for these materials?

8 votes
1 answer
606 views

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

8 votes
1 answer
250 views

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

7 votes
1 answer
177 views

In which cases should SOC be included?

7 votes
1 answer
86 views

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

7 votes
1 answer
553 views

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

7 votes
1 answer
1k views

How to solve this Phonopy-related problem?

7 votes
1 answer
965 views

How accurate is ALGO= All in VASP?

7 votes
1 answer
406 views

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

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?

7 votes
1 answer
1k views

How to create a POSCAR for hexagonal structure for VASP calculations?

7 votes
1 answer
162 views

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

7 votes
2 answers
329 views

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

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?

6 votes
1 answer
128 views

Are these settings for HSEsol accurate enough?

6 votes
1 answer
427 views

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

6 votes
1 answer
651 views

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

6 votes
1 answer
518 views

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

6 votes
0 answers
181 views

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

6 votes
1 answer
315 views

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

6 votes
1 answer
1k views

How to perform carrier-doping in VASP

6 votes
1 answer
1k views

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

5 votes
0 answers
95 views

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

5 votes
2 answers
178 views

How to determine the right size of gnuplot terminal output?

5 votes
2 answers
395 views

What is the meaning of these d states names?