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The problem about NEGF calculation
Date: 2018/11/06 17:18
Name: Weiqi Li   <tccliweiqi@hit.edu.cn>

Dear all

Recently, I have installed the openmx3.8 version. However, I can't find the executable file of NEGF, TransMain. Thus, transport calculation can't be acheived according manuscript. How to solve this problem.


Thank you

Yoursincerely

Weiqi
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Re: The problem about NEGF calculation ( No.1 )
Date: 2018/11/06 18:04
Name: Mitsuaki Kawamura  <mkawamura@issp.u-tokyo.ac.jp>

Dear Weiqi

Hello,
The utility program TranMain is included in the main program openmx since version 3.8.

Please refer the following section of manual.
Step 3: The transmission, current (density, and eigenchannel)
http://www.openmx-square.org/openmx_man3.8/node117.html

Best regards,
Mitsuaki Kawamura(ISSP, U-Tokyo)
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Re: The problem about NEGF calculation ( No.2 )
Date: 2018/11/07 11:35
Name: Weiqi Li  <tccliweiqi@hit.edu.cn>

Dear Mitsuaki Kawamura

Thank your for your reply. However, according to the example in test, carbon chain,

the negf-chain.tran0 0, negf-chain.current, and ’negf-chain.conductance can't be

generated in version 3.8.

In fact, in version3.7, I have calculated transport of some materials sucessfully.

Please give me some suggestion.

Weiqi
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Re: The problem about NEGF calculation ( No.3 )
Date: 2018/11/07 11:56
Name: Weiqi Li  <tccliweiqi@hit.edu.cn>

In our source directory, TRAN_Main_Analysis.o can be found, However, there isn't the part

*******************************************************
*******************************************************
Welcome to TRAN_Main_Analysis.
This is a post-processing code of OpenMX to analyze
transport properties such as electronic transmission,
current, eigen channel, and current distribution in
real space based on NEGF.
Copyright (C), 2002-2015, H. Kino and T. Ozaki
TRAN_Main_Analysis comes with ABSOLUTELY NO WARRANTY.
This is free software, and you are welcome to
redistribute it under the constitution of the GNU-GPL.
*******************************************************
*******************************************************

in the output file
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Re: The problem about NEGF calculation ( No.4 )
Date: 2018/11/08 17:03
Name: Weiqi Li  <tccliweiqi@hit.edu.cn>

This problem has been also solved.
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