[DFTB-Plus-User] [RE]Re: error in agr-scc transport
Benjamin Hourahine
benjamin.hourahine at strath.ac.uk
Thu Aug 11 10:01:06 CEST 2022
Hello Min,
Could you send me the actual geometry as well off list? And yes, the Poissonbox entry is not relevant for supercells.
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: 11 August 2022 05:57
To: User list for DFTB+ related questions <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: [DFTB-Plus-User] [RE]Re: error in agr-scc transport
Dear Dr. Hourahine,
I really appreciated with your suggestion.
I was about to calculating grephene field effect transistor in which the 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 {
Poissonbox [Angstrom] = 40.0 30.0 30.0
MinimalGrid [Angstrom] = 0.5 0.5 0.5
SavePotential = Yes
Gate = Planar{
GateLength_l [Angstrom] = 30
GateLength_t [Angstrom] = 30
GateDistance [Angstrom] = 5
GatePotential [eV] = 6
}
}
the error is below.
Reading SK-files:
../../slako/C-C.skf
Done.
WARNING!
-> The following 1 node(s) have been ignored by the parser:
(1)
Path: dftbplusinput/Hamiltonian/DFTB/Electrostatics/Poisson/Poissonbox
Line: 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 error I thought that in supercell calculating, 'Poissonbox [Angstrom]' code is not in use,
so I changed the codes like this
Electrostatics = Poisson {
MinimalGrid [Angstrom] = 0.5 0.5 0.5
SavePotential = Yes
Gate = Planar{
GateLength_l [Angstrom] = 30
GateLength_t [Angstrom] = 30
GateDistance [Angstrom] = 5
GatePotential [eV] = 6
}
}
In this case, the error is below.
ERROR!
-> Poisson solver error n=-3
This error(n=-3) still occurs when I change the values of MinimalGrid.
And I'll show whole codes in dftb_in.hsd in order to give you detail info.
Geometry = GenFormat {
<<< 'Ordered_g.gen' //supercell in which transport direction is z direction.
}
Transport {
Device {
AtomRange = 1 128
FirstLayerAtoms = 1 65
}
Contact {
Id = "source"
AtomRange = 129 256
FermiLevel [eV] = -4.35
Potential [eV] = 0
}
Contact {
Id = "drain"
AtomRange = 257 384
FermiLevel [eV] = -4.35
Potential [eV] = 0.1
}
Task = UploadContacts {
}
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1E-6
ReadInitialCharges = No
MaxAngularMomentum = {
C = "p"
}
SlaterKosterFiles = Type2FileNames {
Prefix = "../../slako/"
Separator = "-"
Suffix = ".skf"
}
KpointsAndWeights = SupercellFolding {
10 0 0
0 1 0
0 0 1
0 0 0
}
Electrostatics = Poisson {
Poissonbox [Angstrom] = 30 400 30
MinimalGrid [Angstrom] = 0.5 0.5 0.5
SavePotential = Yes
Gate = Planar{
GateLength_t [Angstrom] = 400
GateDistance [Angstrom] = 0.1
GatePotential [eV] = 1
}
}
Solver = GreensFunction {}
Mixer = Broyden {
MixingParameter = 0.02
}
}
Analysis = {
TunnelingAndDos {
Verbosity = 101
EnergyRange [eV] = -6.0 -3.0
EnergyStep [eV] = 0.01
}
}
ParserOptions {
ParserVersion = 7
}
I'll be really thankful If 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 02:31:24
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
CAUTION: This email originated outside the University. Check before clicking links or attachments.
Dear developers,
I have a problem when calculating supercell transport calculation with gate options.
Without gate options the calculation is working well, but when i put gate option such 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, but I have 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
[http://webmail.inu.ac.kr/api/notify.php?home=MjAyMjA4MTExMzU3NTR8ZGZ0Yi1wbHVzLXVzZXJAbWFpbG1hbi56Zm4udW5pLWJyZW1lbi5kZXxhbHN3cGdoZDFAaW51LmFjLmty]
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20220811/069788f3/attachment-0001.htm>
More information about the DFTB-Plus-User
mailing list