[DFTB-Plus-User] SCC is NOT converged, maximal SCC iterations exceeded
Faruq, Muhammad
MAF2MPO at bolton.ac.uk
Mon Dec 14 17:58:14 CET 2015
Dear All
I have been tried several ways to changing input file for geometry optimisation of Cu5Si_160 alloy to taken suggestions from DFTB forum but couldn't a success. If anybody help me to sort this out, I would be grateful. Thanks in advance. Here is attached the input file.
WARNING!
-> SCC is NOT converged, maximal SCC iterations exceeded
Maximal force component: 0.561121E-01
Maximal Lattice force component: 0.114640E+02 au
>> Charges saved for restart in charges.bin
Muhammad Faruq
Geometry = GenFormat {
<<< Cu5Si_160.gen
}
Driver = ConjugateGradient {
# MovedAtoms = "1:-1" # Move all atoms in the system
MaxSteps = 1000
ConvergentForcesOnly = No
OutputPrefix = "geo.out"
latticeOpt = Yes
Isotropic = Yes
}
Hamiltonian = DFTB {
SCC = Yes
# SCCTolerance = 0.100000E-04
# EwaldParameter = 0.1
# MaxSCCIterations =1000
MaxAngularMomentum = {
Cu = "d"
Si = "d"
}
Eigensolver = DivideAndConquer{
}
SlaterKosterFiles = Type2FileNames {
Prefix = "/home/maf2mpo/FAST_cal_Others/DFTB+/sk/matsci-0-3/"
Separator = "-"
Suffix = ".skf"
}
KPointsAndWeights = {
0 0 0 1
}
Mixer = Broyden {
MixingParameter = 0.2
}
ReadInitialCharges = No
SpinPolarisation = {}
Charge = 0
OldSKInterpolation = No
Dispersion = {}
}
Options = {
WriteResultsTag = Yes
WriteDetailedOut = Yes
WriteBandOut = Yes
}
And input file ..............
160 F
Cu Si
1 1 1.39267881900e-002 2.73962782063e-002 3.33761688245e-002
2 1 2.53167468728e-001 4.67568141286e-001 2.93884078422e-001
3 1 4.49789511386e-001 2.60228398458e-001 2.18253049559e-001
4 1 2.56264251055e-001 2.92925350949e-001 4.04078359845e-001
5 1 3.68763531196e-001 1.34059152472e-001 8.38443497346e-002
6 2 4.12544497344e-001 3.78633744004e-001 3.37564997023e-001
7 1 1.12568396108e-001 1.28515653010e-001 3.75860262701e-001
8 1 1.06990639457e-001 4.04773910821e-001 1.75423833818e-001
9 1 9.94441821943e-001 1.10440084172e-001 2.15799169786e-001
10 1 2.12065684244e-001 4.66797832267e-001 4.92184102725e-001
11 1 4.60324605079e-001 3.06166097487e-001 2.62813377343e-002
12 1 2.88731677011e-001 1.53193275503e-001 2.68572097010e-001
13 1 1.71589957938e-001 2.45050756979e-002 1.73898358638e-001
14 1 4.33865867012e-001 1.98926253247e-001 4.07733641636e-001
15 1 7.95145863700e-002 3.77959838407e-001 3.72035427117e-001
16 1 2.72695133962e-001 3.01868590647e-001 1.32297491512e-001
17 1 1.17126309766e-001 1.91317905344e-001 7.76479403253e-002
18 1 4.01593625104e-001 4.51154410516e-001 1.60283536561e-001
19 2 3.58599543586e-001 3.51950034143e-002 4.00226611478e-001
20 2 1.26508923455e-001 2.47096748049e-001 2.50312878181e-001
21 1 4.95216415855e-001 2.29302134901e-003 5.61212698632e-003
22 1 7.64532451813e-001 4.29388801447e-001 2.74341497188e-001
23 1 9.39511398048e-001 3.02184009903e-001 2.15211959548e-001
24 1 7.46128472494e-001 2.77326180826e-001 4.09088156428e-001
25 1 8.79963988933e-001 1.79212554932e-001 6.68929950112e-002
26 2 8.97562590802e-001 3.66629003031e-001 3.83700550766e-001
27 1 6.16656155034e-001 1.33524838872e-001 3.58073139059e-001
28 1 5.96999791179e-001 4.16365838490e-001 1.36282192312e-001
29 1 5.41388609548e-001 8.89369658104e-002 1.78199016572e-001
30 1 7.22874435622e-001 4.65339373902e-001 4.71511088250e-001
31 1 9.92742571396e-001 3.38428880752e-001 2.53676240701e-002
32 1 7.89558613609e-001 1.72794428252e-001 2.45070056673e-001
33 1 7.27493200686e-001 5.27556622278e-002 1.00648345493e-001
34 1 9.18271905837e-001 1.73356628300e-001 3.96853941349e-001
35 1 5.77029738047e-001 4.41543169036e-001 3.33544435647e-001
36 1 7.93427046732e-001 3.58697858753e-001 9.07410343299e-002
37 1 6.38867085421e-001 2.31101171519e-001 7.81330951044e-002
38 1 9.51244295209e-001 4.98105324645e-001 2.57596245244e-001
39 2 8.13911807075e-001 3.11337809911e-002 4.52270514281e-001
40 2 6.36601155179e-001 2.83979904457e-001 2.59017316805e-001
41 1 3.57145988471e-002 5.35498833271e-001 4.64481550946e-002
42 1 2.28692222217e-001 8.63479929850e-001 2.78578290670e-001
43 1 5.13353600859e-001 7.66787553512e-001 2.53488934257e-001
44 1 2.48740668459e-001 7.74405971310e-001 4.59887880593e-001
45 1 3.93740678606e-001 6.50199784669e-001 1.45286032623e-001
46 2 3.90195960151e-001 8.61434281249e-001 3.64634539806e-001
47 1 1.00510368160e-001 5.76037721577e-001 3.64325133630e-001
48 1 6.25483555666e-002 8.61891602136e-001 1.34904895238e-001
49 1 8.65654296624e-002 6.70845491794e-001 1.88830276835e-001
50 1 1.98570934770e-001 9.65616329115e-001 4.49093448508e-001
51 1 4.24281082986e-001 8.37383606974e-001 8.83733314628e-002
52 1 2.59579429650e-001 6.67491714301e-001 2.90310908839e-001
53 1 2.26915599353e-001 5.51117899216e-001 1.12028321234e-001
54 1 4.19398957630e-001 6.86691571181e-001 4.09382662298e-001
55 1 5.22544517853e-002 9.47103266612e-001 3.15095147702e-001
56 1 2.38469049850e-001 7.69851540730e-001 1.02284671424e-001
57 1 7.93116902566e-002 7.22435747843e-001 9.93739609880e-001
58 1 3.74789341032e-001 9.82583089287e-001 2.14778565511e-001
59 2 3.63147070022e-001 5.26945212615e-001 4.26211453072e-001
60 2 9.56243951560e-002 7.59885756779e-001 3.61294271617e-001
61 1 4.93509712210e-001 5.05617452875e-001 9.90440407411e-001
62 1 7.33801344783e-001 9.85737304410e-001 2.89643813892e-001
63 1 9.36981074370e-001 7.90073663654e-001 2.72742679320e-001
64 1 7.36519140620e-001 7.24874055447e-001 4.92739674494e-001
65 1 8.96037147637e-001 6.45602413347e-001 1.37928584126e-001
66 2 9.34159771349e-001 9.01026538946e-001 4.32047088881e-001
67 1 6.08724434627e-001 6.35431177325e-001 3.70173451803e-001
68 1 6.04422662634e-001 9.03507356739e-001 1.41026595491e-001
69 2 5.38461005127e-001 5.80586319149e-001 2.09303720095e-001
70 1 6.74120161261e-001 9.12632811019e-001 4.65836786094e-001
71 1 9.03582229182e-001 8.10519084221e-001 2.52266632426e-002
72 1 8.01353352446e-001 6.52744790230e-001 3.17542529130e-001
73 1 7.08623992623e-001 5.80882333359e-001 1.56813039926e-001
74 1 9.34045126948e-001 7.20357991047e-001 4.60607664345e-001
75 1 5.40221501359e-001 9.51927784012e-001 3.23162608227e-001
76 1 7.64846748330e-001 7.90840779400e-001 1.68678974496e-001
77 1 5.83146791432e-001 7.14516800743e-001 7.34585918400e-002
78 1 8.85671762639e-001 9.50425563164e-001 1.66440750442e-001
79 2 8.87161923838e-001 5.40420750712e-001 4.29861742510e-001
80 2 6.81249074183e-001 8.03067656065e-001 3.28179876378e-001
81 1 3.03886503190e-002 3.55706287120e-002 5.32552013334e-001
82 1 2.45395122616e-001 4.30276789780e-001 7.98509459762e-001
83 2 4.97164676283e-001 2.84675605500e-001 7.65535839781e-001
84 1 2.87330640672e-001 2.47549755167e-001 9.39248635422e-001
85 1 4.58683146990e-001 1.93620906408e-001 6.06345969391e-001
86 2 4.03668798578e-001 3.88515234064e-001 8.79109240798e-001
87 1 1.50163172230e-001 1.06141011213e-001 9.01639205836e-001
88 1 1.18513577124e-001 3.86694341192e-001 6.49879109227e-001
89 1 1.18026066453e-001 9.22060647813e-002 7.04208138725e-001
90 1 1.76772968193e-001 4.05148548588e-001 9.86873223270e-001
91 1 4.04224830047e-001 3.64159532385e-001 5.16657858165e-001
92 1 3.02653729832e-001 1.22322561903e-001 7.71195134950e-001
93 1 2.93839516054e-001 8.50726184742e-002 5.74691205970e-001
94 1 4.59598081658e-001 1.60458778263e-001 8.88544446575e-001
95 1 5.01217268548e-002 4.36099654177e-001 8.35232751519e-001
96 1 2.93187848798e-001 2.89714231718e-001 6.63263683057e-001
97 1 1.46309237412e-001 2.15209961695e-001 5.50655642176e-001
98 1 4.17712576657e-001 4.43849016876e-001 6.97782848922e-001
99 2 3.24395495075e-001 3.11059519370e-002 9.30462058552e-001
100 2 1.66443556272e-001 2.57633196661e-001 7.92359445479e-001
101 1 5.18360788828e-001 3.35950429679e-002 5.02200472586e-001
102 1 7.76831531433e-001 4.48083403787e-001 8.05233446757e-001
103 1 9.93684582086e-001 2.48010621556e-001 7.17962598199e-001
104 1 7.47815545819e-001 2.74668153605e-001 9.16730598274e-001
105 1 8.77037366959e-001 1.48890374070e-001 5.90846774059e-001
106 2 9.11359130657e-001 3.28363348899e-001 8.56143986063e-001
107 1 6.46034692721e-001 1.03540539734e-001 9.25325846847e-001
108 1 5.81443681009e-001 3.52595200440e-001 6.08586130867e-001
109 1 5.94084219817e-001 1.23262124657e-001 7.34960449088e-001
110 1 6.92499528226e-001 4.89659235347e-001 9.79008963163e-001
111 1 9.74843761593e-001 3.12199682588e-001 5.29906860848e-001
112 1 7.89126100381e-001 1.42391661385e-001 7.71825061502e-001
113 1 7.38821380922e-001 1.23134302816e-002 6.25934535869e-001
114 1 9.55388718878e-001 1.47225171674e-001 8.84059840265e-001
115 1 5.78026833264e-001 4.50169697587e-001 8.17255548785e-001
116 1 7.78797335670e-001 3.22326133751e-001 6.01249009997e-001
117 1 6.50881028224e-001 1.75137268272e-001 5.50769071740e-001
118 1 9.25878383712e-001 4.33525972001e-001 6.79702460052e-001
119 2 8.14458311954e-001 5.66521564162e-002 9.45357945590e-001
120 2 6.76774837757e-001 2.95559410239e-001 7.56011214148e-001
121 1 3.14038342415e-002 5.33631199979e-001 5.43444510487e-001
122 1 2.85881358084e-001 9.23239344203e-001 7.76041384697e-001
123 1 4.66336859598e-001 7.79222232556e-001 7.58406900877e-001
124 1 2.49773108806e-001 7.71376458778e-001 9.01173237714e-001
125 1 3.76766359497e-001 6.07263294276e-001 5.88751589414e-001
126 2 4.07992174116e-001 8.72304844946e-001 9.06864666923e-001
127 1 1.57213389620e-001 6.01374401598e-001 8.56032249881e-001
128 1 1.46977813318e-001 9.08259323522e-001 6.32610048862e-001
129 1 8.54842578892e-003 6.12547438375e-001 7.22510503949e-001
130 1 1.87752406920e-001 9.33865615977e-001 9.97933012191e-001
131 1 4.14789622233e-001 8.59622695816e-001 5.49351478019e-001
132 1 3.42117446792e-001 6.25135959457e-001 7.85046651444e-001
133 1 1.95005837017e-001 5.70066745024e-001 6.61708062754e-001
134 1 4.24005490786e-001 6.89916055586e-001 9.53137851277e-001
135 1 9.17156914914e-002 9.32089760695e-001 8.22712206895e-001
136 1 2.77043668920e-001 7.63108270666e-001 6.57341032021e-001
137 1 9.64467717689e-002 7.21262069361e-001 5.77364318415e-001
138 1 4.40222986433e-001 6.93955628850e-003 6.83172142061e-001
139 2 3.13276838637e-001 5.32812119722e-001 9.45038615855e-001
140 2 1.20310156309e-001 7.62494752081e-001 7.61971414672e-001
141 1 5.34304573607e-001 5.16206296604e-001 5.10909011077e-001
142 1 7.66330096712e-001 9.46189198828e-001 8.11397323964e-001
143 1 9.33226724942e-001 7.86476412444e-001 7.85170916873e-001
144 1 7.61491077474e-001 6.76892479003e-001 9.91253344516e-001
145 1 8.50429434937e-001 6.01309939134e-001 6.00311196396e-001
146 2 9.30004405690e-001 9.26580405879e-001 9.00567323076e-001
147 1 6.01075098462e-001 6.37983958819e-001 8.79804761388e-001
148 1 5.89950098729e-001 8.82493863788e-001 6.41821067459e-001
149 2 5.16707859993e-001 6.03566167602e-001 7.16520565266e-001
150 1 6.78776806843e-001 8.55041460660e-001 9.65087059401e-001
151 1 9.56111623678e-001 8.61706953574e-001 6.01693182080e-001
152 1 7.74916586592e-001 6.46908624996e-001 7.79757154283e-001
153 1 6.72458988248e-001 5.27692334661e-001 6.54914822016e-001
154 1 9.30270274770e-001 6.26034851361e-001 9.03459253767e-001
155 1 5.65634804475e-001 9.48043240277e-001 8.28287233442e-001
156 1 7.75507797487e-001 8.11585566509e-001 6.64860276180e-001
157 1 5.48654717756e-001 7.07699707120e-001 5.60015908543e-001
158 1 9.35850945343e-001 1.44943940315e-002 7.28072410258e-001
159 2 8.77141543986e-001 4.68495012632e-001 9.65301846522e-001
160 2 6.54396272986e-001 7.90442461662e-001 7.96385690066e-001
0.0 0.0 0.0
1.2448000000e+001 0.0000000000e+000 0.0000000000e+000
0.0000000000e+000 1.2448000000e+001 0.0000000000e+000
0.0000000000e+000 0.0000000000e+000 1.2448000000e+001
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