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There is an error in the electron transport calculation
Date: 2021/07/21 18:31
Name: Zhipeng Huang   <202021001449@smail.xtu.edu.cn>

Dear OpenMX developers.
Hi, I have a trouble.
I did the NEGF calculation, and there was an error near the end of the calculation.
The error reporting process is as follows:
Eigenchannel calculation finished
They are written in plottable files .
File index : negf-chain. tranec#k #E_ #spin_ #branch_ n .cube( .bin )
negf-chain. tranec#k #E #spin_ #branch_ i.cube( .bin)
/negf-chain. tranec0 00_ 0_ r.cube
. /negf-chain.traneco 0 0 0_ i.cube
. /negf-chain. tranecO 0 0 1 r。cube
, /negf-chain. tranec0 0 0 1 i.cube
. /negf-chain. tranecO 0 0 2 r。cube
,/negf-chain. tranec0_ 0_ 0 2 i.cube
. /negf-chain. tranecO 0 0 3_ r。cube
. /negf -chain. tranec0 0 0 3_ i. cube
. /negf-chain. tranecO 0 0 4 r。cube
。/negf -chain. tranecO 0 0 4 i.cube
=BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=RANK 0 PID 74450 RUNNING AT nodel
=KILLED BY SIGNAL: 11 (Segmentation fault )
=BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=RANK 1 PID 74451 RUNNING AT nodel
=KILLED BY SIGNAL: 11 (Segmentation fault )
=BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=RANK 2 PID 74452 RUNNING AT node1
=KILLED BY SIGNAL: 11(Segmentation fault)
...I can't wait for your help. Thank you!
Best regards,
Zhipeng Huang.
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Re: There is an error in the electron transport calculation ( No.1 )
Date: 2021/07/27 16:43
Name: Zhipeng Huang  <202021001449@smail.xtu.edu.cn>

Can you please tell me why?
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Re: There is an error in the electron transport calculation ( No.2 )
Date: 2021/07/27 16:48
Name: Bin  <1016081206@qq.com>

Hello
I have the same problem, does anyone know how to solve it?

Best regards

Bin
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Re: There is an error in the electron transport calculation ( No.3 )
Date: 2021/07/27 18:17
Name: Naoya Yamaguchi

Hi,

Have you applied the patch (Ver. 3.9.2)?
Ver. 3.9 without patches may fail to calculate the test case of the chain.
You can find a number of the installed version at the beginning of the standard output.

Regards,
Naoya Yamaguchi
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Re: There is an error in the electron transport calculation ( No.4 )
Date: 2021/07/27 23:35
Name: Zhipeng Huang  <202021001449@smail.xtu.edu.cn>

Hi,

Thank you for your reply.

I am using version 3.8 without a patch. Version 3.9 was previously installed, but failed when testing the electron transport calculations.
I'm also very concerned about the fact that when I calculate the transmission spectrum, I draw a picture that has a lot of spikes or waves rather than terraces.How should I set some parameters of NEGF calculation to adjust.

Regards,
Zhipeng Huang
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Re: There is an error in the electron transport calculation ( No.5 )
Date: 2021/07/28 01:56
Name: Naoya Yamaguchi

Dear Zhipeng Huang,

I can't say anything unless you provide a case.
Generally, you can check the SCF convergence in "Step 1" and "Step 2" in http://www.openmx-square.org/openmx_man3.8/node113.html
If the convergence is not obtained enough, spikes or waves may appear.

Regards,
Naoya Yamaguchi
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Re: There is an error in the electron transport calculation ( No.6 )
Date: 2021/07/28 22:23
Name: T. Ozaki

Hi,

If possible, could you show us your input files of lead and NEGF calculations
so that we can trace the calculation?

Regards,

TO
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