[DFTB-Plus-User] [RE]Re: [RE]Re: error in agr-scc transport
민제홍
alswpghd1 at inu.ac.kr
Thu Aug 11 17:31:53 CEST 2022
Dear Dr. Hourahine,the attached file'Ordered_g.gen' isgeomerty fileof supercell, which the transverse direction(x direction, z direction is tranport direction) is periodic.And .xyz file is for checking supercell visually by using jmol.AlsoAs you mentioned,I forgot to add GateLength_l{Angstrom] code by mistake.Thank you for your correction.However, even if I changed values of gate option as you suggested,"Poisson solver error (n=3)"is still coming out.Could you please check my gen file and let me know what the problem is?Best regards,Min----- Original Message -----From : Benjamin Hourahine <benjamin.hourahine at strath.ac.uk>To : "User list for DFTB+ related questions" <dftb-plus-user at mailman.zfn.uni-bremen.de>Cc : Sent : 2022-08-11 17:01:24Subject : Re: [DFTB-Plus-User] [RE]Re: error in agr-scc transport
<mailplugbody dir="ltr">
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 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 {
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 errorI 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'llshowwhole codes in dftb_in.hsd in order togive 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] = 0.50.50.5
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 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 02:31:24
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 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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1 1 0.000000000000 0.000000000000 -78.720000000000
2 1 1.420000000000 0.000000000000 -78.720000000000
3 1 -0.710000000000 0.000000000000 -77.490000000000
4 1 2.130000000000 0.000000000000 -77.490000000000
5 1 0.000000000000 0.000000000000 -76.260000000000
6 1 1.420000000000 0.000000000000 -76.260000000000
7 1 -0.710000000000 0.000000000000 -75.030000000000
8 1 2.130000000000 0.000000000000 -75.030000000000
9 1 0.000000000000 0.000000000000 -73.800000000000
10 1 1.420000000000 0.000000000000 -73.800000000000
11 1 -0.710000000000 0.000000000000 -72.570000000000
12 1 2.130000000000 0.000000000000 -72.570000000000
13 1 0.000000000000 0.000000000000 -71.340000000000
14 1 1.420000000000 0.000000000000 -71.340000000000
15 1 -0.710000000000 0.000000000000 -70.110000000000
16 1 2.130000000000 0.000000000000 -70.110000000000
17 1 0.000000000000 0.000000000000 -68.880000000000
18 1 1.420000000000 0.000000000000 -68.880000000000
19 1 -0.710000000000 0.000000000000 -67.650000000000
20 1 2.130000000000 0.000000000000 -67.650000000000
21 1 0.000000000000 0.000000000000 -66.420000000000
22 1 1.420000000000 0.000000000000 -66.420000000000
23 1 -0.710000000000 0.000000000000 -65.190000000000
24 1 2.130000000000 0.000000000000 -65.190000000000
25 1 0.000000000000 0.000000000000 -63.960000000000
26 1 1.420000000000 0.000000000000 -63.960000000000
27 1 -0.710000000000 0.000000000000 -62.730000000000
28 1 2.130000000000 0.000000000000 -62.730000000000
29 1 0.000000000000 0.000000000000 -61.500000000000
30 1 1.420000000000 0.000000000000 -61.500000000000
31 1 -0.710000000000 0.000000000000 -60.270000000000
32 1 2.130000000000 0.000000000000 -60.270000000000
33 1 0.000000000000 0.000000000000 -59.040000000000
34 1 1.420000000000 0.000000000000 -59.040000000000
35 1 -0.710000000000 0.000000000000 -57.810000000000
36 1 2.130000000000 0.000000000000 -57.810000000000
37 1 0.000000000000 0.000000000000 -56.580000000000
38 1 1.420000000000 0.000000000000 -56.580000000000
39 1 -0.710000000000 0.000000000000 -55.350000000000
40 1 2.130000000000 0.000000000000 -55.350000000000
41 1 0.000000000000 0.000000000000 -54.120000000000
42 1 1.420000000000 0.000000000000 -54.120000000000
43 1 -0.710000000000 0.000000000000 -52.890000000000
44 1 2.130000000000 0.000000000000 -52.890000000000
45 1 0.000000000000 0.000000000000 -51.660000000000
46 1 1.420000000000 0.000000000000 -51.660000000000
47 1 -0.710000000000 0.000000000000 -50.430000000000
48 1 2.130000000000 0.000000000000 -50.430000000000
49 1 0.000000000000 0.000000000000 -49.200000000000
50 1 1.420000000000 0.000000000000 -49.200000000000
51 1 -0.710000000000 0.000000000000 -47.970000000000
52 1 2.130000000000 0.000000000000 -47.970000000000
53 1 0.000000000000 0.000000000000 -46.740000000000
54 1 1.420000000000 0.000000000000 -46.740000000000
55 1 -0.710000000000 0.000000000000 -45.510000000000
56 1 2.130000000000 0.000000000000 -45.510000000000
57 1 0.000000000000 0.000000000000 -44.280000000000
58 1 1.420000000000 0.000000000000 -44.280000000000
59 1 -0.710000000000 0.000000000000 -43.050000000000
60 1 2.130000000000 0.000000000000 -43.050000000000
61 1 0.000000000000 0.000000000000 -41.820000000000
62 1 1.420000000000 0.000000000000 -41.820000000000
63 1 -0.710000000000 0.000000000000 -40.590000000000
64 1 2.130000000000 0.000000000000 -40.590000000000
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.26000000000000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 50.0000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000 236.160000000000
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