Jian Hui Lan

6 Questions 12 Answers 0 Followers

Questions related from Jian Hui Lan

Could anyone help me to determine the structure of this molecule?

Dear all, I need to determine the structure of the following molecule, see the addached file, could anyone help me? Thanks very much!!!

23 June 2020 9,308 1 View

How to get restricted open DFT calculations converge?

Dear fiends, I am doing rob3lyp single point energy calculations in combination with solvation models. However, the tasks failed to converge though the following set was used, could anyone give me...

25 December 2017 5,560 5 View

How to combine buck and LJ models in Lammps ?

Dear friends, Now I'm trying to model a kind of materials in aqueous solutions with Lammps. Could anyone tell me how to combine the LJ and buck potentials in Lammps? I hope to do this because I...

30 March 2017 1,066 4 View

Why does water dissociate in AIMD simulation?

I am trying to simulate water by using AIMD simulation with VASP. The LDA is used and about 70 water molecules are placed in a box. The following parameters are my setting in INCAR. However, the...

25 November 2015 5,213 6 View

Is this the right 110 surface of gamma-Al2O3?

Can anyone help me to check my 110 surface of gamma-Al2O3 right? It seems weird...

08 July 2015 8,641 13 View

Can someone help me with an error with ab initio md with vasp ?

Dear everyone, I have performed some AIMD simulation with vasp recently, but found that several initial structures always converge to very unreasonable structures. The detailed systems I modeled...

06 February 2015 2,056 4 View