[DFTB-Plus-User] Vibrational spectra
Andrei Buin
abuin at uwo.ca
Fri Dec 10 17:54:59 CET 2010
I have segmentation fault for "modes" calculation.
Inputs for dftb+ and modes are attached.
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}
Driver = SecondDerivatives {}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.0e-5
MaxSCCIterations = 1000
Mixer = Broyden {
MixingParameter = 0.2
}
SlaterKosterFiles = {
O-O = "O-O.skf"
O-Ti = "O-Ti.skf"
Ti-O = "Ti-O.skf"
Ti-Ti = "Ti-Ti.skf"
}
MaxAngularMomentum = {
O = "p"
Ti = "d"
}
Charge = 0.0
SpinPolarisation = {}
Filling = Fermi {
Temperature [Kelvin] = 0.0
}
KPointsAndWeights = SupercellFolding {
1 0 0
0 1 0
0 0 1
0.0 0.0 0.0
}
Dispersion = LennardJones {
Parameters = UFFParameters {}
}
}
Options = {}
ParserOptions = {
ParserVersion = 3
}
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141 1 11.163156509 -2.169988632 -3.764975548
142 1 -1.733419895 -1.021366358 -4.222132206
143 1 3.426579952 -1.021366358 -4.222132206
144 1 8.586580276 -1.021366358 -4.222132206
145 1 1.735800743 -1.448155761 -5.986736298
146 1 6.895800591 -1.448155761 -5.986736298
147 1 12.055800438 -1.448155761 -5.986736298
148 1 -0.849452376 -3.076986551 -5.338453770
149 1 4.310547352 -3.076986551 -5.338453770
150 1 9.470547676 -3.076986551 -5.338453770
151 1 0.843111217 -3.860933304 -1.994058013
152 1 6.003110886 -3.860933304 -1.994058013
153 1 11.163110733 -3.860933304 -1.994058013
154 1 -1.733418941 -3.141814947 -2.999661684
155 1 3.426580906 -3.141814947 -2.999661684
156 1 8.586580276 -3.141814947 -2.999661684
157 1 1.735802650 -4.454914093 -4.253311157
158 1 6.895802498 -4.454914093 -4.253311157
159 1 12.055802345 -4.454914093 -4.253311157
160 1 -0.849474370 -5.474645138 -2.827469349
161 1 4.310525417 -5.474645138 -2.827469349
162 1 9.470525742 -5.474645138 -2.827469349
163 1 0.843120277 -4.326108456 0.409907907
164 1 6.003119946 -4.326108456 0.409907907
165 1 11.163120270 -4.326108456 0.409907907
166 1 -1.733418226 -4.264746189 -0.824838459
167 1 3.426581621 -4.264746189 -0.824838459
168 1 8.586581230 -4.264746189 -0.824838459
169 1 1.735780954 -6.047196388 -1.169621825
170 1 6.895780563 -6.047196388 -1.169621825
171 1 12.055780411 -6.047196388 -1.169621825
172 1 -0.849412382 -6.134162426 0.581282973
173 1 4.310587406 -6.134162426 0.581282973
174 1 9.470587730 -6.134162426 0.581282973
175 1 0.843103051 -3.417778015 2.683718920
176 1 6.003102779 -3.417778015 2.683718920
177 1 11.163103104 -3.417778015 2.683718920
178 1 -1.733438492 -4.033674717 1.611865759
179 1 3.426561356 -4.033674717 1.611865759
180 1 8.586561203 -4.033674717 1.611865759
181 1 1.735796094 -5.719624519 2.285519838
182 1 6.895795822 -5.719624519 2.285519838
183 1 12.055795670 -5.719624519 2.285519838
184 1 -0.849431038 -4.846300602 3.805447578
185 1 4.310568810 -4.846300602 3.805447578
186 1 9.470568657 -4.846300602 3.805447578
187 1 0.843137026 -1.424239039 4.105484962
188 1 6.003136635 -1.424239039 4.105484962
189 1 11.163136482 -1.424239039 4.105484962
190 1 -1.733384609 -2.521953583 3.536773920
191 1 3.426615238 -2.521953583 3.536773920
192 1 8.586614609 -2.521953583 3.536773920
193 1 1.735860109 -3.576094866 5.015021324
194 1 6.895859718 -3.576094866 5.015021324
195 1 12.055859566 -3.576094866 5.015021324
196 1 -0.849422038 -2.019501686 5.821539402
197 1 4.310577869 -2.019501686 5.821539402
198 1 9.470577240 -2.019501686 5.821539402
0.000000000 0.000000000 0.000000000
15.48000000 0.000000000 0.000000000
0.000000000 25.00000000 0.000000000
0.000000000 0.000000000 25.00000000
}
SlaterKosterFiles = {
O-O = "O-O.skf"
O-Ti = "O-Ti.skf"
Ti-O = "Ti-O.skf"
Ti-Ti = "Ti-Ti.skf"
}
MaxAngularMomentum = {
O = "p"
Ti = "d"
}
Hessian={
<<<"hessian.out"
}
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