User CW Tan - Matter Modeling Stack Exchange

9 votes

Should one perform geometry optimisation before calculating electronic/phonon band structures via DFT?

answered Nov 4, 2022 at 10:28

9 votes

What files are important while taking backup of a VASP calculation?

answered Jun 14, 2023 at 5:11

6 votes

Accepted

VASPKIT and SeeK-path recommend different paths. Which one to choose?

answered Apr 30, 2023 at 14:20

6 votes

Accepted

How can I perform a cell shape relaxation in a specified direction using VASP?

answered Dec 9, 2023 at 3:35

5 votes

Accepted

How can visualize a rectangular super cell of Graphene by VESTA

answered Jun 5, 2023 at 15:15

5 votes

Accepted

What is the difference between relax and multiple scf calculation in Quantum ESPRESSO?

answered Mar 31, 2023 at 2:52

4 votes

Can someone guide me on how to get the k-point file for a VASP simulation?

answered Mar 16, 2023 at 8:30

4 votes

Accepted

Can a material have negative phonon modes in the phonon spectrum but still exist?

answered Nov 22, 2022 at 8:22

4 votes

Accepted

Measuring distance with ASE

answered Nov 28, 2022 at 8:44

4 votes

Writing POSCAR for monolayer and mulitiple layers for 2D materials

answered Oct 24, 2022 at 15:55

4 votes

Band Structure Calculation with HSE06 Hybrid Functional in VASP

answered Oct 31, 2022 at 14:01

4 votes

Studying computing on HSE06 in VASP

answered Nov 2, 2022 at 15:26

3 votes

VESTA using command line

answered Dec 17, 2023 at 0:29

2 votes

Accepted

HSE06 - dos + band structure calculation using VASP

answered Dec 20, 2023 at 6:06

2 votes

Assessing Accuracy of Elastic Constants for 2D Materials Calculated via VASP and VASPKIT

answered Mar 12 at 15:44

2 votes

Can we use formation/ cohesive energy to express the structural stability of a supercell?

answered Apr 19 at 4:56

2 votes

The result of vasp static calculation is different when NSW= 0 and ≠ 0

answered Nov 3, 2022 at 16:59

2 votes

Electronic Convergence Issues with Nonlocal vdW-DF Functionals (in VASP)

answered Nov 21, 2022 at 7:22

2 votes

How can I calculate the in-plane stiffness and Poisson’s ratio of a graphene monolayer?

answered Aug 23, 2023 at 16:05

2 votes

How does one verify the density of states obtained using different smearing methods?

answered Aug 24, 2023 at 14:47

1 vote

Steps in case of ICHARG=11 in VASP

answered Mar 11, 2023 at 5:30

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21 Answers

Should one perform geometry optimisation before calculating electronic/phonon band structures via DFT?

What files are important while taking backup of a VASP calculation?

VASPKIT and SeeK-path recommend different paths. Which one to choose?

How can I perform a cell shape relaxation in a specified direction using VASP?

How can visualize a rectangular super cell of Graphene by VESTA

What is the difference between relax and multiple scf calculation in Quantum ESPRESSO?

Can someone guide me on how to get the k-point file for a VASP simulation?

Can a material have negative phonon modes in the phonon spectrum but still exist?

Measuring distance with ASE

Writing POSCAR for monolayer and mulitiple layers for 2D materials

Band Structure Calculation with HSE06 Hybrid Functional in VASP

Studying computing on HSE06 in VASP

VESTA using command line

HSE06 - dos + band structure calculation using VASP

Assessing Accuracy of Elastic Constants for 2D Materials Calculated via VASP and VASPKIT

Can we use formation/ cohesive energy to express the structural stability of a supercell?

The result of vasp static calculation is different when NSW= 0 and ≠ 0

Electronic Convergence Issues with Nonlocal vdW-DF Functionals (in VASP)

How can I calculate the in-plane stiffness and Poisson’s ratio of a graphene monolayer?

How does one verify the density of states obtained using different smearing methods?

Steps in case of ICHARG=11 in VASP