Jiaduo Zhu

3 Questions 18 Answers 0 Followers

Questions related from Jiaduo Zhu

Any suggestions for the Convergence of MLWF by Wannier90 package?

I did a calculation based on VASP. The goal is to exact band structure from wannier90 package. The initial projection for wannier90 is essential, so I used Random initial projections to obtain the...

20 February 2017 10,007 4 View

What's the proper setup for external electric field of VASP?

I am trying to apply electric field to a slab model in vasp. I find the DIPOL tag in the INCAR is essential to the convergence of electronic step. According to the manual, vasp can determine the...

20 February 2016 2,854 18 View

Does Zero entropy indicate different Fermi levels?

I did hybrid functional calculation on a AlN surface with VASP and met some issues. Case 1. the electronic relaxation was performed with ALGO = All (Damped), ISMEAR = 0 and SIGMA = 0.1. In the...

14 July 2015 7,193 11 View