Messages

1

General Questions and Answers / Re: about setting the k points sampling

« on: October 12, 2017, 03:49 »

In addition， I test the 18x18x1, which high-symmetry point should be in accordance with  9x9x1, but I cannot get the right band structure. Why?

2

General Questions and Answers / Re: about setting the k points sampling

« on: October 9, 2017, 13:56 »

Thanks for your reply. But I don't understant how to choose the right k-poing samples. According to my understanding, if 21x21x1 can not repeat the results of 9x9x1, it means the k-points of 9x9x1 is not enough dense. Do you agree with me? So it really makes me confuged. 

3

General Questions and Answers / about setting the k points sampling

« on: October 7, 2017, 17:31 »

Sir
I want to repeat the work cited in https://quantumwise.com/support/tutorials/item/512-opening-a-band-gap-in-silicene-and-bilayer-graphene-with-an-electric-field. When use nA=nB=9 k-points, all is ok. But change the parameters nA and nB, I cannot get the right band structure. Why?

4

Installation and License Questions / Problem about installation of atk-se

« on: September 26, 2009, 15:04 »

Hello
  I want to install the atk-se on linux.I input "setenv PATH $PATH:/home/usr1/atk/nlpython/bin"to the file .cshrc according to the installation manu.
  There hapaned a mistake :bash:setenv:command not found,when I source the file.What's wrong with my manipulation ?
  Thanks a lot.

5

General Questions and Answers / scattering area

« on: September 23, 2009, 05:13 »

  hello
 I want to add the periodicity configuration into the two-probe system. Can I realize this situation?
 Thanks for your help.

6

General Questions and Answers / Re: some questions about optimizing

« on: September 9, 2009, 14:25 »

 hello


Now I want to optimize the bulk system .Is it the same to optimize the two-probe system?
 

7

Installation and License Questions / installation of atk trail version on linux

« on: September 8, 2009, 10:38 »

  Hello
  I try to install the atk trail version on linux . But I failed finally.I want to know the progress about installion.Who can tell me?
   Thanks a lot.

8

General Questions and Answers / Re: some questions about optimizing

« on: September 7, 2009, 05:08 »

 I will read the manual carefully. Thanks again.

9

General Questions and Answers / some questions about optimizing

« on: September 6, 2009, 15:20 »

hello
   I encounter some troubles when I run the two-probe system in atk.I think we must optimize the system first , but I see the manu where it create the script --it not only includes the optimized sentenses but has some parameters such as brillouizone , basis set and so on . I want to ask what relations between these parameters  with optimizing process .Is it useful when optimized ?
  And I want to know if I want to optimize the two probe system and then caculate the transmission coeffcients,  must I  create two scripts seperatly and run twice ?
  Thanks very much for your help.