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

[민제홍]

Dear Dr. Hourahine,I really appreciated with your suggestion.I was about to calculatinggrephene field effect transistor in whichthe transverse to the transport direction is periodic.When I tried to calculate supercell transport with this Poisson solver setting in dftb_in.hsd file,Electrostatics = Poisson  }the error is below.Reading SK-files:../../slako/C-C.skfDone.WARNING!-> The following 1 node(s) have been ignored by the parser:(1)Path: dftbplusinput/Hamiltonian/DFTB/Electrostatics/Poisson/PoissonboxLine: 48-48 (File: dftb_in.hsd)     //"Poissonbox [Angstrom] = 40.0 30.0 30.0"ERROR!-> Code halting due to the presence of errors in dftb_in file.From this errorI thought that in supercell calculating, 'Poissonbox [Angstrom]' code is not in use,so I changed the codes like thisElectrostatics = Poisson  }In this case, the error is below.ERROR!-> Poisson solver error n=-3This error(n=-3) still occurs when I change the values of MinimalGrid.And I'llshowwhole codes in dftb_in.hsd in order togive you detail info.Geometry = GenFormat Transport   Contact   Contact   Task = UploadContacts }Hamiltonian = DFTB  SlaterKosterFiles = Type2FileNames  KpointsAndWeights = SupercellFolding  Electrostatics = Poisson  } Solver = GreensFunction  Mixer = Broyden 	}Analysis = }ParserOptions I'll be really thankfulIf you can help me how to solve this problem.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 : 2022-08-10 02:31:24Subject : Re: [DFTB-Plus-User] error in agr-scc transport

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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,
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 +44 141 548 2325, benjamin.hourahine at strath.ac.uk

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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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