| Re: shift in Kohn-Sham potential while calculating work function ( No.1 )|
- Date: 2022/10/20 15:13
- Name: T. Ozaki
I got the same work function of 4.42 eV using your input file,
and the 3D isosurface of vhart.cube is found to be
There seems no problem. What do you mean by
"The problem that i am facing is "shift in Kohn-Sham potential in 'a' direction"."
| Re: shift in Kohn-Sham potential while calculating work function ( No.2 )|
- Date: 2022/11/08 21:43
- Name: Rishabh Sharma
- Dear Sir,
Thank you for the reply.
By shift i mean calculated values of Kohn-Sham potential are shifted in "a" direction in unit cell. In the image link below kohn-sham potential are shifted in 'a' direction with respect to atoms in unit cell:
Although, i thought about it. please correct me if i am wrong, this shift is due to "ESM.buffer.range" default value i.e. 10 Ang.
I again calculated the work function by shifting my atoms in unit cell by 12 Ang in 'a' direction. With this modifications Kohn-sham potentials are not shifted but are at the same position as atoms in original unit cell as shown in the link below:
With this modifications calculated value of Work function is 4.408 eV.
Thanks & Regards