User Chi Kou

8 votes

1 answer

527 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

8 votes

1 answer

174 views

How to create the structure file for these materials?

asked May 12, 2021 at 11:01

8 votes

1 answer

311 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

7 votes

1 answer

402 views

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

asked Aug 28, 2021 at 9:47

7 votes

1 answer

171 views

In which cases should SOC be included?

asked Sep 1, 2021 at 5:06

7 votes

1 answer

589 views

How accurate is ALGO= All in VASP?

asked Oct 19, 2021 at 9:47

7 votes

1 answer

275 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

353 views

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

asked Dec 10, 2021 at 14:58

7 votes

1 answer

594 views

How to solve this Phonopy-related problem?

asked Dec 21, 2021 at 11:13

7 votes

1 answer

871 views

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

asked Mar 17, 2021 at 11:57

7 votes

1 answer

110 views

How to calculate E_TM in the formation energy formulas?

asked Mar 18, 2021 at 9:40

7 votes

1 answer

142 views

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

asked Jan 31, 2021 at 9:55

7 votes

2 answers

296 views

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

asked Jan 21, 2021 at 7:55

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?

asked Jan 27, 2021 at 7:40

7 votes

1 answer

340 views

Why is VASP so popular for 2D materials?

asked Jul 28, 2020 at 13:06

6 votes

1 answer

632 views

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

asked Jul 28, 2020 at 13:04

6 votes

1 answer

90 views

Are these settings for HSEsol accurate enough?

asked Feb 2, 2021 at 7:48

6 votes

1 answer

306 views

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

asked Mar 27, 2021 at 16:35

6 votes

1 answer

547 views

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

asked Apr 1, 2021 at 16:15

6 votes

2 answers

1k views

How to perform band-structure unfolding in VASP?

asked Feb 26, 2021 at 10:03

6 votes

1 answer

62 views

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

asked Dec 3, 2021 at 10:46

6 votes

1 answer

168 views

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

asked Jan 30, 2022 at 8:55

6 votes

1 answer

660 views

How to perform carrier-doping in VASP

asked Oct 2, 2021 at 10:00

6 votes

1 answer

641 views

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

asked Mar 24, 2022 at 9:56

6 votes

0 answers

142 views

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

asked Oct 29, 2021 at 7:10

6 votes

1 answer

312 views

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

asked Apr 23, 2021 at 10:57

5 votes

2 answers

105 views

How to determine the right size of gnuplot terminal output?

asked Sep 11, 2021 at 8:39

5 votes

0 answers

88 views

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

asked Jan 7, 2022 at 21:21

5 votes

2 answers

350 views

What is the meaning of these d states names?

asked Apr 10, 2021 at 8:08

Stack Exchange Network

64 Questions

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

How to create the structure file for these materials?

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?

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

In which cases should SOC be included?

How accurate is ALGO= All in VASP?

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

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

How to solve this Phonopy-related problem?

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

How to calculate E_TM in the formation energy formulas?

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

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

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

Why is VASP so popular for 2D materials?

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

Are these settings for HSEsol accurate enough?

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

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

How to perform band-structure unfolding in VASP?

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

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

How to perform carrier-doping in VASP

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

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

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

How to determine the right size of gnuplot terminal output?

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

What is the meaning of these d states names?