Messages

1

General Questions and Answers / Re: bond length of Carbon bond in graphene using DFT

« on: April 27, 2016, 06:12 »

okay, thank you for the reply.

2

General Questions and Answers / Re: bond length of Carbon bond in graphene using DFT

« on: April 26, 2016, 04:23 »

where can i find the phyton script?

3

General Questions and Answers / Re: bond length of Carbon bond in graphene using DFT

« on: April 22, 2016, 10:55 »

okay, thank you for your reply. 

4

General Questions and Answers / bond length of Carbon bond in graphene using DFT

« on: April 21, 2016, 10:17 »

I would like to ask how to find the bond length of Carbon-Carbon bond in graphene when simulate with DFT. Thank you.

5

General Questions and Answers / Re: k-point sampling in DFT

« on: April 20, 2016, 12:02 »

Thank you for the answer. 

6

General Questions and Answers / k-point sampling in DFT

« on: April 20, 2016, 06:31 »

The explanation on k-point sampling in the manual is not helping me to understand the usage of k-point sampling. can anyone help me. thank you.

7

General Questions and Answers / calculate Density of state (DOS) using DFT

« on: April 20, 2016, 06:28 »

I seem to be unable to find the   tutorial on how to calculate DOS from the manual. Is there any specific manual on calculating the DOS?

8

General Questions and Answers / Re: K-point in calculating graphene energy band gap

« on: April 19, 2016, 04:23 »

okay, thank you. 

9

General Questions and Answers / Re: calculate electron density

« on: April 19, 2016, 04:12 »

thank you for the answer.

10

General Questions and Answers / calculate electron density

« on: April 18, 2016, 09:26 »

How to calculate electron density? Is there any manual on how to calculate electron density?

11

General Questions and Answers / Re: K-point in calculating graphene energy band gap

« on: April 18, 2016, 04:08 »

Thank you Mr Wellendroff, to spend your time to answer my confusion. There's one more thing that confuses me. I'm sorry if I ask too much. When i run the simulation for 4 layers graphene using k-point 9x9x1 the result is quite strange. So, I run the simulation for 4 layers graphene using k-point 3x3x1 and the result came out better. Since you said that the higher k-point value the better, why it happen to be that the result of 3x3x1 is better than 9x9x1? Thank you.

12

General Questions and Answers / K-point in calculating graphene energy band gap

« on: April 6, 2016, 09:30 »

Is there any specific  explanation on k-point value when calculating band gap of graphene using DFT? Why need to use na =3, nb = 3, nc =1 and na=9, nb=9, nc=1? And why on the Brillouin zone need to use G,M,K,G?
I really need help on this. Thank you.