[DFTB-Plus-User] SCC unconvergence problem
Bhatt, Mahesh
M.D.Bhatt at warwick.ac.uk
Mon Dec 3 17:57:30 CET 2012
Dear all ,
I got the SCC unconvergence problem for the following input structure. Please someone suggest me where is the problem in input file and how can we overcome it.
Geometry = GenFormat {
92 C
C H N S
1 1 0.668 0.64 0.001
2 1 1.131 -0.701 0.005
3 4 0 -1.543 0.005
4 1 -1.131 -0.701 0
5 1 -0.669 0.639 -0.002
6 2 1.416 1.41 0.001
7 2 -1.417 1.409 -0.006
8 1 2.932 -2.64 0.001
9 1 2.469 -1.299 0.005
10 4 3.6 -0.457 0.005
11 1 4.731 -1.299 0
12 1 4.269 -2.639 -0.002
13 2 2.184 -3.41 0.001
14 2 5.017 -3.409 -0.006
15 1 7.838 0.64 0.001
16 1 8.301 -0.701 0.005
17 4 7.17 -1.543 0.005
18 1 6.039 -0.701 0
19 1 6.501 0.639 -0.002
20 2 8.586 1.41 0.001
21 1 5.544 1.624 -0.007
22 1 10.102 -2.64 0.001
23 1 9.639 -1.299 0.005
24 4 10.77 -0.457 0.005
25 1 11.901 -1.299 0
26 1 11.439 -2.639 -0.002
27 1 9.145 -3.625 0.001
28 2 12.187 -3.409 -0.006
29 1 -6.502 0.64 0.001
30 1 -6.039 -0.701 0.005
31 4 -7.17 -1.543 0.005
32 1 -8.301 -0.701 0
33 1 -7.839 0.639 -0.002
34 1 -5.545 1.625 0.001
35 2 -8.587 1.409 -0.006
36 1 -4.238 -2.64 0.001
37 1 -4.701 -1.299 0.005
38 4 -3.57 -0.457 0.005
39 1 -2.439 -1.299 0
40 1 -2.901 -2.639 -0.002
41 2 -4.986 -3.41 0.001
42 1 -1.944 -3.624 -0.007
43 1 -9.633 -1.117 0.251
44 1 -10.524 -0.247 0.634
45 2 -9.886 -2.081 0.134
46 1 -11.533 -0.629 1.364
47 1 -10.403 1.004 0.286
48 3 -11.25 1.529 -0.554
49 3 -12.176 0.243 2.09
50 1 13.233 -0.883 0.251
51 1 13.562 0.369 0.099
52 2 13.919 -1.553 0.546
53 1 12.664 1.234 -0.283
54 1 14.786 0.752 0.33
55 3 12.9 2.511 -0.164
56 3 15.035 2.004 0.592
57 2 -4.573 1.378 -0.005
58 1 -5.903 2.878 0.009
59 2 -6.876 3.12 0.058
60 1 -4.998 3.813 -0.047
61 2 -4.03 3.567 -0.149
62 1 -5.384 5.181 0.037
63 2 -4.489 5.822 -0.029
64 2 -5.894 5.363 0.998
65 2 -6.07 5.423 -0.794
66 1 -2.302 -4.877 -0.01
67 2 -0.972 -3.377 -0.009
68 2 -3.276 -5.119 -0.014
69 1 -1.395 -5.812 -0.006
70 2 -0.423 -5.566 -0.008
71 1 -1.788 -7.181 0.001
72 2 -1.045 -7.782 -0.55
73 2 -2.774 -7.285 -0.483
74 2 -1.851 -7.542 1.042
75 2 4.572 1.377 -0.009
76 1 5.902 2.877 -0.01
77 1 4.995 3.812 -0.006
78 2 6.876 3.119 -0.014
79 1 5.388 5.181 0.001
80 2 4.023 3.566 -0.008
81 2 6.335 5.291 0.556
82 2 4.606 5.788 0.489
83 2 5.529 5.531 -1.036
84 1 9.503 -4.878 0.009
85 2 8.173 -3.378 -0.005
86 1 8.598 -5.813 -0.047
87 2 10.476 -5.12 0.058
88 1 8.984 -7.181 0.037
89 2 7.63 -5.567 -0.149
90 2 10.08 -7.25 0.146
91 2 8.674 -7.709 -0.881
92 2 8.499 -7.649 0.911
}
Driver = ConjugateGradient {
MovedAtoms = 1:-1
MaxForceComponent = 1E-3
MaxSteps = 1000
OutputPrefix = "geom.out"
}
Hamiltonian = DFTB {
maxscciterations = 1000
SCC = Yes
SlaterKosterFiles {
C-C = "C-C.skf"
C-H = "C-H.skf"
H-C = "H-C.skf"
H-H = "H-H.skf"
C-N = "C-N.skf"
N-C = "N-C.skf"
N-N = "N-N.skf"
C-S = "C-S.skf"
S-C = "S-C.skf"
S-S = "S-S.skf"
N-S = "N-S.skf"
S-N = "S-N.skf"
H-N = "H-N.skf"
N-H = "N-H.skf"
H-S = "H-S.skf"
S-H = "S-H.skf"
}
MaxAngularMomentum {
C = "p"
H = "s"
N = "p"
S = "p"
}
Filling = Fermi {
Temperature [Kelvin] = 0.0
}
}
Options {
WriteDetailedXML = Yes
WriteEigenvectors = Yes
}
ParserOptions {
ParserVersion = 4
}
I got the following message in the calculations....
Total Energy: -116.8040599970 H
Total Mermin free energy: -116.8040599970 H
ERROR!
-> SCC is NOT converged, maximal SCC iterations exceeded
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