Messages

1

General Questions and Answers / Re: About creating device of pure graphene

« on: May 31, 2013, 18:07 »

Thanks a lot for the advice Anders and ams..

Best,
Sarang

2

General Questions and Answers / Re: About creating device of pure graphene

« on: May 30, 2013, 19:26 »

Wow, thanks a lot for your detailed reply ams... Its gonna be of help surely.

Best,
Sarang

3

General Questions and Answers / Re: About creating device of pure graphene

« on: May 30, 2013, 19:04 »

Thanks a lot for the advice.. I will try out the same.

Best,
Sarang

4

General Questions and Answers / About creating device of pure graphene

« on: May 29, 2013, 22:16 »

Hi,

I have created graphene lattice as per attached file. It has been selected from the database and repeated via bulk tools. I have to create a device configuration out of this, and what I understood from tutorials is that central region should have z-direction for splitting into electrodes. Translating B to C doesn't help. Can anyone suggest a way to do this.

Thanks,Sarang

5

General Questions and Answers / Re: Stability analysis

« on: May 29, 2013, 17:37 »

Oh fine.. Thanks a lot for advice.. I will try out the same way.

Best,
Sarang

6

General Questions and Answers / Re: Stability analysis

« on: May 28, 2013, 01:27 »

Thanks a bunch for the same.

So, do you mean we should run a separate calculation by doing any change in system ? Because atoms in bulk would anyway be bonded with other atoms, so how would you isolate the atoms for the purpose of energy calculation.

For example, I am running a simulation in a system with doping atoms to it. So, how would I calculate energies of the specific dopant atoms, separated from bulk. Could you suggest.

Best,
Sarang

7

General Questions and Answers / Re: Stability analysis

« on: May 27, 2013, 05:40 »

Hi,

We can calculate the E_tot (bulk) by selecting command thru "Analysis" tab on script generator. I was wondering how to get total energy of specific species "i" in the system i.e. the term E_tot(atom_i). Any help would be great.

Thanks,
Sarang

8

General Questions and Answers / Re: optical spectrum

« on: May 26, 2013, 15:50 »

Oh fine. Got that. Thanks..

Sarang

9

General Questions and Answers / Re: optical spectrum

« on: May 26, 2013, 00:38 »

Hi,

I tried to export the data with save option, but there is no option to save data, as suggested formats are all just graphical ones.

Request suggestion on the same.

Thanks,
Sarang

10

General Questions and Answers / Re: Applying strain in graphene

« on: May 21, 2013, 23:44 »

Dear Dr. Bloom,

I included the bandstructure calculation part (containing path as G,Z) in the python script and followed by the scripts you have advised for changing the k-point path. But found the same error.

I have attached here with python file as well as the log file. Pl. advise for the same.

Regards,
Sarang

11

General Questions and Answers / Bandstructure of Pure Graphene

« on: May 21, 2013, 23:29 »

Dear Dr. Bloom,

I have been getting the same trouble of not getting the k-points except G,Z; while we need to have G, M,K,G as the points. I tried to follow the instructions per your advice, the input python file is as attached. But I am getting below error after running it is as below:

Traceback (most recent call last):
  File "c:\users\sarang\appdata\local\temp\1128902377281156.py", line 76, in <module>
    bs = nlread('C:/Users/Sarang/Desktop/VNL Files/BAND STRUCTURE WORKING/ATT_2.nc', Bandstructure)[0] 
IndexError: list index out of range

Could you please help on the same ?

Thanks,
Sarang