[DFTB-Plus-User] [RE]Re: error in agr-scc transport

[민제홍]

Dear Dr. Hourahine,Following your suggestion, now the calculation is working without any error!Thank you very muchfor your help.Best regards,Min----- Original Message -----From : Benjamin Hourahine <benjamin.hourahine at strath.ac.uk>To : "dftb-plus-user at mailman.zfn.uni-bremen.de" <dftb-plus-user at mailman.zfn.uni-bremen.de>Cc : Sent : 2022-08-14 08:04:15Subject : Re: [DFTB-Plus-User] error in agr-scc transport

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Hello Min,

the issue is due to the bulk potential in the device region, so inside the Poisson solver block set:

BuildBulkPotential = No

Regards

Ben

 Dr. B. Hourahine, SUPA, Department of Physics,
 University of Strathclyde, John Anderson Building,
 107 Rottenrow, Glasgow G4 0NG, UK.
 +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/4 THE Awards Entrepreneurial University of the Year
 2012/13 THE Awards UK University of the Year

 The University of Strathclyde is a charitable body,
 registered in Scotland, number SC015263

From: Benjamin Hourahine <benjamin.hourahine at strath.ac.uk>
Sent: 09 August 2022 18:31
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] error in agr-scc transport

Hello Min,

Looking at the code underneath the Poisson solver, this seems to be an error for the grid spacing being too small (though I'm not so familiar with that code section).

What settings are you using for the Poisson solver and the rest of the calculation (you did not give much detail)?

Regards

Ben

 Dr. B. Hourahine, SUPA, Department of Physics,
 University of Strathclyde, John Anderson Building,
 107 Rottenrow, Glasgow G4 0NG, UK.
 +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/4 THE Awards Entrepreneurial University of the Year
 2012/13 THE Awards UK University of the Year

 The University of Strathclyde is a charitable body,
 registered in Scotland, number SC015263

From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of 민제홍 <alswpghd1 at inu.ac.kr>
Sent: 09 August 2022 11:23
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: [DFTB-Plus-User] error in agr-scc transport

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Dear developers,

I have a problem when calculating supercell transport calculation with gate options.
Without gate optionsthe calculation is working well, but when i put gate optionsuch as
GatePotential [eV], the error is below;
ERROR!
-> Posson solver error n=-3
There are no specific manual or examples of gate options, I cannot find solutions about this error.
I calcutated cluster transport calculation with gate option sucessfully, butIhave no idea of error in
caluating supercell with gate despite of trying to analysis the source codes.

Please give me suggestions of this problem.

Best regards,
Min

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