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problem in OpenMX interface with BoltzTraP
Date: 2021/06/12 21:32
Name: zeinab moradi

Hello Team,

I want to use BoltzTraP to calculate the thermoelectric properties of 2D materials.

first, I run the bulk example of openmx, Si_BoltzTraP.dat , Unfortunately, although the shape of the seebeck coefficient and electrical conductivity were similar to the figure shown in the manual,the range of numbers in the vertical axis, seebeck coefficient and electrical conductivity, is significantly different from the range of numbers shown in the manual.

My range of result for the seebeck coefficient in 300 k:
-0.0025 to 0.0025 V/k

range of result for the seebeck coefficient in 300 k in manual:
-0.001 to 0.001 V/k


My range of result for the electrical conductivity in 300 k:
0 to 6.67E+20 1/omega*m*s

range of result for the electrical conductivity in 300 k in manual:
0 to 2E+21 1/omega*m*s


I run the example of OpenMX without any change but can not receive the same results.
What characteristics should be considered To achieve manual results?
I would be grateful if you could guide me in this problem.

Regards,
zeinab
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Re: problem in OpenMX interface with BoltzTraP ( No.1 )
Date: 2021/06/14 12:06
Name: Simba  <pshubham2805@gmail.com>

Dear Developers,

I am not getting these .energy .intrans etc files. And after scf calculation, I am not getting scfout file also.

I copied MX_TRAP.sh script from my work directory to the current working directory and after scf calculation I ran sh MX_TRAP.sh script.

It gave me the following files-->

'-e Si_BoltzTraP.energy'
'-e Si_BoltzTraP.energy_1'
'-e Si_BoltzTraP.energy_2'
'-e Si_BoltzTraP.energy_3'
'-e Si_BoltzTraP.energy_4'
'-e Si_BoltzTraP.energy_5'
'-e Si_BoltzTraP.energy_6'
'-e Si_BoltzTraP.energy_7'
'-e Si_BoltzTraP.energy_8'
'-e Si_BoltzTraP.intrans'
'-e Si_BoltzTraP.intrans_'
'-e Si_BoltzTraP.struct'

There is no Boltztrap Directory Generated.
Do I have to compile something else?
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Re: problem in OpenMX interface with BoltzTraP ( No.2 )
Date: 2021/06/15 11:23
Name: Masanobu Miyata

Dear Dr Simba,

Thank you for the comments.

This is Masanobu Miyata who programed this interface code.

I will investigate this proglem as soon as possible.

If possible, please let me know the environment for calculation, for example, Ubuntu or something.

Best regards,
Miyata,
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Re: problem in OpenMX interface with BoltzTraP ( No.3 )
Date: 2021/06/15 20:57
Name: Simba  <pshubham2805@gmail.com>

Pleased to hear from you Masanobu Miyata,

I am using Ubuntu 20.04.
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Re: problem in OpenMX interface with BoltzTraP ( No.4 )
Date: 2021/06/16 09:05
Name: Masanobu Miyata

Dear Simba,

Thanks. I'll check them.

Miyata
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Re: problem in OpenMX interface with BoltzTraP ( No.5 )
Date: 2021/06/17 14:06
Name: Masanobu Miyata

Dear Dr Zeinab,

I'm sorry for late my reply. I'll check this problem.

Best regards,
Miyata,

メンテ
Re: problem in OpenMX interface with BoltzTraP ( No.6 )
Date: 2021/06/18 19:19
Name: zeinab moradi

Dear Dr Miyata,


thank you for answering, I look forward to hearing from you.


with kind regards,
Zeinab,
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Re: problem in OpenMX interface with BoltzTraP ( No.7 )
Date: 2021/07/28 15:49
Name: Masanobu Miyata

Dear users,

This is Miyata. I'm sorry for the late reply.

MX_TRAP.sh is stable for the environment as below,

GNU bash, version 5.0.17(1)

If MX_TRAP.sh is not working at GNU bash-version 5.0.17(1), please try to run the MX_TRAP.sh using bash command.

Best regards,
Miyata,

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Re: problem in OpenMX interface with BoltzTraP ( No.8 )
Date: 2021/10/02 08:20
Name: Zeinab

Dear Dr Miyata,

For calculating thermolectric properties with openmx, when I run the below command in terminal

sh MX_TRAP.sh

Openmx creats 4 file in Si_boltztrap direction, in .energy file there are many :::::::eigen_n (n=1,2,3,.., 8):::::
if I do not edit .energy file and run my project with all eigen,I encounter the following error:

Could not opening file

and when I delete all eigen_n from n=2 to 8, it is done without error, but the results are wrong.

Could you please tell me how I can modify the .energy file to get the right results without errors? And which egien_n should be deleted?

Best Regards,
zeinab
メンテ

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