[DFTB-Plus-User] problem: CO2 on a cluster was bended
Ol Ga
o.gaeurisco at gmail.com
Wed Nov 21 22:36:36 CET 2012
Dear DFTB+ Users and Developers,
I would kindly ask you to clarify for me a situation. I optimized big
enough water ice cluster (270*H2O) with 12CO2 molecules. I used an
input card introduced below.
However, after convergence of the full geometry optimization I
observed that CO2 molecules are not linear, i.e. they were bended up
to 175 degrees. Certainly, the adsorption energy is unphysical high.
I would kindly ask you to inspect the input whether it may contain any
logical error (I am new in dftb+, thus I am a bit worried that I can
miss something).
I would kindly ask you to provide your opinion.
Thank you in advance.
Sincerely,
Oleg B. Gadzhiev, PhD
My input (the coordinates were cut out):
Geometry = GenFormat {
845 C
H O C
1 2 0.6673144000E+01 -0.6246893000E+01 0.3770555000E+01
2 2 0.7013002000E+01 -0.8860777000E+01 0.3003913000E+01
3 2 0.7090858000E+01 -0.9369160000E+01 0.5761455000E+01
4 2 0.6786158000E+01 -0.6651540000E+01 0.6484645000E+01
5 2 0.9245803000E+01 -0.5425467000E+01 0.6360986000E+01
6 2 0.9414741000E+01 -0.5107457000E+01 -0.3678316000E+01
[a lots of atoms]
842 2 0.1069978549E-01 -0.1240239426E+02 0.1424776465E+01
843 3 -0.1018751177E+02 -0.7452181350E+01 -0.1172457669E+01
844 2 -0.1056348166E+02 -0.6724966728E+01 -0.2002820449E+01
845 2 -0.9825407954E+01 -0.8238412304E+01 -0.3891588062E+00
}
Driver = ConjugateGradient {
MovedAtoms = 1:-1
MaxForceComponent = 1.000000000000000E-005
MaxSteps = 3000
AppendGeometries = No
OutputPrefix = "geom.out"
LatticeOpt = No
ConvergentForcesOnly = Yes
Constraints = {}
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.0E-05
MaxSCCIterations = 1000
Mixer = Anderson {
MixingParameter = 5.000000000000000E-002
Generations = 8
InitMixingParameter = 1.000000000000000E-002
DynMixingParameters = {}
DiagonalRescaling = 1.000000000000000E-002
}
MaxAngularMomentum = {
O = "p"
C = "p"
H = "s"
}
Charge = 0.000000000000000E+000
SpinPolarisation = {}
Eigensolver = Standard {}
Filling = Fermi {
Temperature [Kelvin] = 0.000000
}
SlaterKosterFiles = {
O-H = "/home/work/dftb+/mio-1-1/O-H.skf"
H-O = "/home/work/dftb+/mio-1-1/H-O.skf"
H-H = "/home/work/dftb+/mio-1-1/H-H.skf"
O-O = "/home/work/dftb+/mio-1-1/O-O.skf"
O-C = "/home/work/dftb+/mio-1-1/O-C.skf"
C-O = "/home/work/dftb+/mio-1-1/C-O.skf"
C-C = "/home/work/dftb+/mio-1-1/C-C.skf"
C-H = "/home/work/dftb+/mio-1-1/C-H.skf"
H-C = "/home/work/dftb+/mio-1-1/H-C.skf"
}
ReadInitialCharges = No
PolynomialRepulsive = {}
OldRepulsiveSum = No
OrbitalResolvedSCC = No
OldSKInterpolation = No
InitialCharges = {}
ElectricField = {}
DampXH = No
Dispersion = {}
ThirdOrder = No
ThirdOrderFull = No
}
Options = {
WriteAutotestTag = Yes
WriteEigenvectors = No
WriteDetailedXML = No
WriteResultsTag = No
WriteDetailedOut = Yes
WriteBandOut = Yes
AtomResolvedEnergies = No
RandomSeed = 0
WriteHS = No
WriteRealHS = No
MinimiseMemoryUsage = No
ShowFoldedCoords = No
}
ParserOptions = {
ParserVersion = 4
WriteHSDInput = Yes
WriteXMLInput = No
StopAfterParsing = No
IgnoreUnprocessedNodes = No
}
Analysis = {
ProjectStates = {}
}
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