Messages

1

General Questions and Answers / Reg. Potentials

« on: April 21, 2015, 19:45 »

Dear all,
Let me know that potentials m-BJ and HSE are in our tool if yes than which name if no then any other equivalent of these functions.
 Thanks

2

General Questions and Answers / Optimization function

« on: April 8, 2015, 16:14 »

Dear all,
Please tell me whether  function OneparameterB88 in PBE Exchange (User defined) in ATK is same as optB88 in other software (VASP). Provide its reference also.
Thanks.

3

General Questions and Answers / Work Function

« on: April 4, 2015, 19:06 »

Dear All,
How to calculate work function of Grafite and graphene.
Thanks.

4

General Questions and Answers / Re: beta crystobalite

« on: March 23, 2015, 09:27 »

Dear Sir,
This will be fine for finite geometry, but not fit for infinite geometry (i.e, bulk). Is it possible to place electrodes to see the effect of electrical field on unit cell as given in the following link. http://quantumwise.com/publications/tutorials/item/512-opening-a-band-gap-in-silicene-and-bilayer-graphene-with-an-electric-field
Please reply as early as possible.
Thanking you in anticipation.

5

General Questions and Answers / beta crystobalite

« on: March 20, 2015, 20:02 »

Dear all,
How to put electrodes on bulk beta cristobalite for the study of electrical field?
Thanks