Messages

16

General Questions and Answers / Re: optimize geometry

« on: November 27, 2017, 19:21 »

thank you
please explain how to change unit cell of InSe to build armchair and zigzag inse  nanoribbon.

17

General Questions and Answers / Re: optimize geometry

« on: November 21, 2017, 11:06 »

thank you
Another question
In a paper, source and drain regions are heavily doped to be n-type with the density of 1.5×10^13/cm2 for  InSe monolayer,but unit in ATK  is e/atom or e/cm3.Now how do I apply it to the software.

18

General Questions and Answers / Re: optimize geometry

« on: November 18, 2017, 16:05 »

Hi
This warning  is given in the calculation of the I-V curve device
( the computed multigrid is greater than the required accuracy.
computed residual : 1.07837e-09
Required accuracy  : 1.00000e-12)
 
I do not know what parameters need to be changed now.

19

General Questions and Answers / Re: optimize geometry

« on: November 16, 2017, 13:09 »

thank you so much

20

General Questions and Answers / Re: optimize geometry

« on: November 14, 2017, 15:07 »

thank you
Another question;
Which basis set(HGH-FHI-OMX) is more suitable if I use GGA for optimize geometry? And should optimized parameters be used to band structures?

21

General Questions and Answers / optimize geometry

« on: November 14, 2017, 14:44 »

hi
please  explain to me that,
Is it necessary  to optimize the k-points and cut-off energy parameters before optimize geometry?