[DFTB-Plus-User] MD problems
Niu, Jianbing
JianbingNiu at my.unt.edu
Tue Oct 2 23:07:37 CEST 2012
Dear all,
I am Jianbing Niu, I am trying to simulate carbon nanotube growth with catalyst via DFTB+MD. But I got errors--Failure in diagonalisation routine dsygvd, non-positive definite overlap--all the time, and the model has been ConjugateGradient relaxed.
Below is my input file, and if i change the timestep=0.1 fs and couplingstrenth=1, the code can run but the model did not change much. In literature, the timestep was set to 1 fs, is much larger than mine. Could you check it for me?
Thank you very much and regards.
Jianbing
Geometry = GenFormat {
<<< "geom.gen"
}
Driver = VelocityVerlet {
timestep [Femtosecond]= 1
steps = 1000000
MovedAtoms = 1:-1
thermostat = NoseHoover{
Temperature[Kelvin] = 1500.05
CouplingStrength = 100
}
OutputPrefix = "geom_out2.out"
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1e-005
MaxSCCIterations = 1000
MaxAngularMomentum = {
C = "p"
Fe = "d"
}
Eigensolver = DivideAndConquer{}
Filling = Fermi {
Temperature [Kelvin] = 300.0
}
SlaterKosterFiles = {
C-C = "C-C.skf"
C-Fe = "C-Fe.skf"
Fe-C = "Fe-C.skf"
Fe-Fe = "Fe-Fe.skf"
}
#ReadInitialCharges = Yes
Mixer = Broyden {
MixingParameter = 0.2
CachedIterations = -1
InverseJacobiWeight = 0.01
MinimalWeight = 1
MaximalWeight = 100000
WeightFactor = 0.01
}
}
Options = {
#CalculateForces = No
WriteEigenvectors = No
WriteDetailedXML = No
WriteAutotestTag = No
WriteResultsTag = Yes
WriteDetailedOut = Yes
WriteBandOut = No
AtomResolvedEnergies = No
#RestartFrequency = 20
RandomSeed = 0
WriteHS = No
WriteRealHS = No
MinimiseMemoryUsage = No
ShowFoldedCoords = No
}
ParserOptions = {
WriteHSDInput = Yes
WriteXMLInput = No
StopAfterParsing = No
ParserVersion = 4
IgnoreUnprocessedNodes = No
}
Analysis = {
ProjectStates = {}
}
geom.gen
102 C
Fe C
1 1 -1.46E+00 -1.66E+00 7.19E+00
2 1 9.31E-01 -1.97E+00 7.20E+00
3 1 -5.96E-01 4.74E-01 7.01E+00
4 1 1.68E+00 2.83E-01 7.34E+00
5 1 -2.22E+00 -1.44E+00 9.51E+00
6 1 1.49E+00 -2.96E+00 9.31E+00
7 1 -7.08E-01 -3.21E+00 8.72E+00
8 1 -1.08E+00 1.23E+00 9.34E+00
9 1 -2.75E+00 2.21E-01 7.96E+00
10 1 1.46E+00 1.23E+00 9.54E+00
11 1 1.29E-01 -8.40E-01 9.03E+00
12 1 2.63E+00 -9.13E-01 9.14E+00
13 1 4.54E-01 2.38E+00 7.81E+00
14 1 -2.03E+00 -6.67E-01 1.17E+01
15 1 1.80E+00 -1.82E+00 1.13E+01
16 1 -3.96E-01 -2.41E+00 1.10E+01
17 1 -1.44E+00 1.86E+00 1.17E+01
18 1 -3.14E+00 7.46E-01 1.03E+01
19 1 1.12E+00 2.20E+00 1.18E+01
20 1 1.63E-01 6.41E-02 1.13E+01
21 1 2.65E+00 2.90E-01 1.13E+01
22 1 -2.09E-02 3.13E+00 1.01E+01
23 2 3.49E+00 2.55E-01 1.44E+01
24 2 3.28E+00 1.01E+00 1.32E+01
25 2 2.30E+00 2.80E+00 1.45E+01
26 2 2.66E+00 2.26E+00 1.33E+01
27 2 1.03E+00 3.48E+00 1.46E+01
28 2 3.39E-01 3.45E+00 1.33E+01
29 2 -1.74E+00 3.11E+00 1.45E+01
30 2 -1.04E+00 3.25E+00 1.33E+01
31 2 -2.80E+00 2.15E+00 1.45E+01
32 2 -2.95E+00 1.51E+00 1.32E+01
33 2 -3.38E+00 -5.92E-01 1.44E+01
34 2 -3.27E+00 1.54E-01 1.32E+01
35 2 -2.76E+00 -1.88E+00 1.43E+01
36 2 -2.18E+00 -2.22E+00 1.31E+01
37 2 -2.83E-01 -3.23E+00 1.42E+01
38 2 -9.72E-01 -2.92E+00 1.30E+01
39 2 1.15E+00 -3.11E+00 1.43E+01
40 2 1.88E+00 -2.74E+00 1.31E+01
41 2 3.25E+00 -1.16E+00 1.43E+01
42 2 2.87E+00 -1.78E+00 1.31E+01
43 2 3.46E+00 1.37E-01 1.69E+01
44 2 3.40E+00 9.18E-01 1.57E+01
45 2 2.27E+00 2.68E+00 1.70E+01
46 2 2.80E+00 2.22E+00 1.57E+01
47 2 1.03E+00 3.37E+00 1.70E+01
48 2 3.16E-01 3.59E+00 1.58E+01
49 2 -1.77E+00 3.03E+00 1.70E+01
50 2 -1.11E+00 3.41E+00 1.58E+01
51 2 -2.81E+00 2.06E+00 1.69E+01
52 2 -3.20E+00 1.49E+00 1.57E+01
53 2 -3.35E+00 -6.97E-01 1.68E+01
54 2 -3.48E+00 8.14E-02 1.56E+01
55 2 -2.74E+00 -1.99E+00 1.68E+01
56 2 -2.26E+00 -2.48E+00 1.55E+01
57 2 -2.84E-01 -3.34E+00 1.67E+01
58 2 -9.95E-01 -3.15E+00 1.55E+01
59 2 1.13E+00 -3.16E+00 1.67E+01
60 2 1.81E+00 -2.83E+00 1.55E+01
61 2 3.18E+00 -1.26E+00 1.68E+01
62 2 2.86E+00 -1.86E+00 1.55E+01
63 2 3.49E+00 2.37E-02 1.93E+01
64 2 3.36E+00 7.97E-01 1.81E+01
65 2 2.28E+00 2.59E+00 1.95E+01
66 2 2.76E+00 2.09E+00 1.82E+01
67 2 1.03E+00 3.29E+00 1.95E+01
68 2 3.08E-01 3.45E+00 1.83E+01
69 2 -1.79E+00 2.95E+00 1.95E+01
70 2 -1.11E+00 3.28E+00 1.82E+01
71 2 -2.84E+00 1.97E+00 1.94E+01
72 2 -3.16E+00 1.37E+00 1.82E+01
73 2 -3.37E+00 -8.10E-01 1.93E+01
74 2 -3.43E+00 -2.93E-02 1.81E+01
75 2 -2.76E+00 -2.11E+00 1.92E+01
76 2 -2.24E+00 -2.57E+00 1.80E+01
77 2 -2.88E-01 -3.50E+00 1.92E+01
78 2 -9.94E-01 -3.26E+00 1.79E+01
79 2 1.14E+00 -3.32E+00 1.92E+01
80 2 1.78E+00 -2.92E+00 1.80E+01
81 2 3.21E+00 -1.39E+00 1.93E+01
82 2 2.83E+00 -1.95E+00 1.80E+01
83 2 3.55E+00 -1.99E-01 2.17E+01
84 2 3.46E+00 7.34E-01 2.06E+01
85 2 2.24E+00 2.61E+00 2.18E+01
86 2 2.85E+00 2.02E+00 2.07E+01
87 2 1.15E+00 3.22E+00 2.18E+01
88 2 2.85E-01 3.45E+00 2.07E+01
89 2 -1.93E+00 2.86E+00 2.18E+01
90 2 -1.12E+00 3.29E+00 2.07E+01
91 2 -2.84E+00 2.01E+00 2.18E+01
92 2 -3.27E+00 1.28E+00 2.06E+01
93 2 -3.40E+00 -1.04E+00 2.16E+01
94 2 -3.53E+00 -1.13E-01 2.06E+01
95 2 -2.88E+00 -2.17E+00 2.16E+01
96 2 -2.29E+00 -2.78E+00 2.04E+01
97 2 -1.81E-01 -3.69E+00 2.15E+01
98 2 -1.05E+00 -3.48E+00 2.04E+01
99 2 1.06E+00 -3.54E+00 2.15E+01
100 2 1.86E+00 -3.12E+00 2.04E+01
101 2 3.32E+00 -1.42E+00 2.16E+01
102 2 2.90E+00 -2.15E+00 2.05E+01
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20121002/efdfac84/attachment.html>
More information about the DFTB-Plus-User
mailing list