[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 21, Issue 2
Yang Ming
mingyang at nus.edu.sg
Thu Sep 3 13:14:01 CEST 2009
Dear Dr. Ducan,
Many thanks for your kindly suggestions, and I will try that soon.
Thanks!
Best regards,
Yang Ming
*****
Computational Condense-Matter Physics Lab
Department of Physics,
National University of Singapore,
Singapore, 117542
Email: mingyang at nus.edu.sg
Tel (Office): +65 6516 4335
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Today's Topics:
1. Re: relaxation problems using DFTB+ (Duncan Riley)
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Message: 1
Date: Thu, 3 Sep 2009 08:22:36 +0100
From: "Duncan Riley" <D.J.Riley at salford.ac.uk>
Subject: Re: [DFTB-Plus-User] relaxation problems using DFTB+
To: "'User list for DFTB+ related questions'"
<dftb-plus-user at dftb-plus.info>
Message-ID: <001e01ca2c67$513916f0$f3ab44d0$@j.riley at salford.ac.uk>
Content-Type: text/plain; charset="us-ascii"
Hi
You might want to try the mio-0-1 parameter set for this type of system, I
used it before for atomic hydrogen binding in carbon systems.
Duncan
----------------------------------------------------------------------------
--------
Dr Duncan Riley
Institute for Materials Research
Maxwell Building
University of Salford
+44 161 2953845
From: dftb-plus-user-bounces at dftb-plus.info
[mailto:dftb-plus-user-bounces at dftb-plus.info] On Behalf Of Yang Ming
Sent: 03 September 2009 08:03
To: dftb-plus-user at dftb-plus.info
Subject: [DFTB-Plus-User] relaxation problems using DFTB+
Dear All,
I used DFTB+ to relax a system of Hydrogen atoms absorbed on graphene.
However, I found the system still cannot converge after two weeks, although
the system has only 32 atoms with 20 Angstrom vacuum. In contrast, I used
VASP to run this system, and it converged quite well. Any comments or
suggestions are highly appreciated.
The following is the input parameters for this calculation:
Geometry = GenFormat {
32 S
C H
01 1 2.822666667 0.000000000 11.700000000
02 1 0.705666667 1.222500000 11.700000000
03 1 -0.000000000 0.000000000 11.700000000
04 1 2.117000000 1.222500000 11.700000000
05 1 7.056666667 0.000000000 11.700000000
06 1 4.939666667 1.222500000 11.700000000
07 1 4.234000000 0.000000000 11.700000000
08 1 6.351000000 1.222500000 11.700000000
09 1 11.290666667 0.000000000 11.700000000
10 1 9.173666667 1.222500000 11.700000000
11 1 8.468000000 0.000000000 11.700000000
12 1 10.585000000 1.222500000 11.700000000
13 1 15.524666667 0.000000000 11.700000000
14 1 13.407666667 1.222500000 11.700000000
15 1 12.702000000 0.000000000 11.700000000
16 1 14.819000000 1.222500000 11.700000000
17 1 19.758666667 0.000000000 11.700000000
18 1 17.641666667 1.222500000 11.700000000
19 1 16.936000000 0.000000000 11.700000000
20 1 19.053000000 1.222500000 11.700000000
21 1 23.992666667 0.000000000 11.700000000
22 1 21.875666667 1.222500000 11.700000000
23 1 21.170000000 0.000000000 11.700000000
24 1 23.287000000 1.222500000 11.700000000
25 1 28.226666667 0.000000000 11.700000000
26 1 26.109666667 1.222500000 11.700000000
27 1 25.404000000 0.000000000 11.700000000
28 1 27.521000000 1.222500000 11.700000000
29 2 -0.000000000 0.000000000 10.560000019
30 2 4.234000000 0.000000000 10.560000019
31 2 8.468000000 0.000000000 10.560000019
32 2 12.702000000 0.000000000 10.560000019
0.00000 0.00000 0.00000
29.6380 0.00000 0.00000
0.00000 2.44500 0.00000
0.00000 0.00000 20.0000
}
Driver = ConjugateGradient {
MovedAtoms = Range { 1 -1 }
MaxForceComponent [eV/AA] = 1.0e-2
MaxSteps = 100000
OutputPrefix = "geom.out"
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 2.0e-5
MaxSCCIterations = 1000
Mixer = Broyden {
MixingParameter = 0.2
CachedIterations = -1
InverseJacobiWeight = 1.000000000000000E-002
MinimalWeight = 1.00000000000000
MaximalWeight = 100000.000000000
WeightFactor = 1.000000000000000E-002
}
KPointsAndWeights = SupercellFolding {
1 0 0
0 9 0
0 0 1
0.0 0 0
}
SlaterKosterFiles = {
C-C = "C-C.skf" # pbc-0-2
C-H = "C-H.skf" # pbc-0-2
H-C = "H-C.skf" # pbc-0-2
H-H = "H-H.skf" # pbc-0-2
}
MaxAngularMomentum = {
C = "p"
H = "s"
}
Charge = 0.0
SpinPolarisation = {}
Filling = Fermi {
Temperature = 1.000000000000000E-008
IndependentKFilling = No
}
ElectricField = {}
OrbitalResolvedSCC = No
ReadInitialCharges = No
Eigensolver = DivideAndConquer {}
OldSKInterpolation = No
OrbitalPotential = {}
Dispersion = {}
}
ParserOptions = {
ParserVersion = 3
WriteHSDInput = Yes
WriteXMLInput = No
StopAfterParsing = No
}
Options = {
WriteEigenvectors = No
WriteAutotestTag = No
WriteDetailedXML = No
WriteResultsTag = Yes
WriteDetailedOut = Yes
WriteBandOut = Yes
AtomResolvedEnergies = Yes
RestartFrequency = 20
RandomSeed = 0
}
Best regards,
Yang Ming
*****
Computational Condense-Matter Physics Lab
Department of Physics,
National University of Singapore,
Singapore, 117542
Email: mingyang at nus.edu.sg
Tel (Office): +65 6516 4335
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