Jennifer Cuellar

2 Questions 2 Answers 0 Followers

Questions related from Jennifer Cuellar

How do I calculate the effective mass of SnO2 using VASP with the hybrid HSE06 functional?

Hey, I've calculated the band structure of SnO2 with the hybrid HSE06 functional and now I want to calculate the effective mass, but I'm not sure how to do it in VASP. Can anyone help me with this?

07 August 2024 2,664 3 View

My CONTCAR, WAVECAR, and CHGCAR files are generated empty after an optimization calculation in VASP. What am I doing wrong?

Hi, I am performing optimization calculations in VASP for oxides. After my calculation was finished, I checked the OUTCAR file, and the optimization finished well. But when I checked the other...

30 April 2024 1,541 2 View