[DFTB-Plus-User] problem in calculating DOS
Bhatt, Mahesh
M.D.Bhatt at warwick.ac.uk
Wed Jan 9 17:31:22 CET 2013
Hello,
I got the following error message for large donor-acceptor (pentacene-C60) heterojunctions (total 1224 atoms); however, there was no such problem with dimer:
===============================================================================
==
== Density Functional based Tight Binding with a lot of extensions (DFTB+)
==
== Release: 1.2 (p1)
==
== (ParserVersion = 4)
==
================================================================================
********************************************************************************
** Parsing and initializing
********************************************************************************
Interpreting input file 'dftb_in.hsd'
--------------------------------------------------------------------------------
WARNING!
-> Fractional coordinates with absolute value greater than one.
Path: dftb_in/Geometry/GenFormat
Line: 1-1232 (File: dftb_in.hsd)
Reading SK-files:
C-C.skf
C-H.skf
H-C.skf
H-H.skf
Done.
Processed input in HSD format written to 'dftb_pin.hsd'
Starting initialization...
--------------------------------------------------------------------------------
Mode: Static calculation
Self consistent charges: Yes
SCC-tolerance: 0.100000E-02
Max. scc iterations: 100
Ewald alpha parameter: 0.367002E-01
Spin polarisation: No
Nr. of up electrons: 1944.000000
Nr. of down electrons: 1944.000000
Periodic boundaries: Yes
Diagonalizer: Divide and Conquer
Mixer: Broyden mixer
Mixing parameter: 0.200000
Maximal SCC-cycles: 100
Nr. of chrg. vec. in memory: 100
Electronic temperature: 0.100000E-07
Initial charges: Set automatically (system chrg: 0.000E+00)
Included shells: C: s, p
H: s
K-points and weights: 1: 1.000000 0.000000 0.000000 0.000000
2: 1.000000 0.000000 0.000000 0.000000
3: 1.000000 0.100000 0.100000 1.000000
Extra options:
--------------------------------------------------------------------------------
********************************************************************************
** Geometry step: 0
********************************************************************************
iSCC Total electronic Diff electronic SCC error
ERROR!
> Failure in diagonalisation routine zhegvd, non-positive definite overlap! Minor 2593 responsible.
I am attaching input file here:
Geometry = GenFormat {
1224 F
C H
1 1 -3.258574261 -1.716992366 -2.491412904
2 1 -3.511618315 -2.333692479 -1.236892805
3 1 -4.156749258 -3.588069355 -1.200952297
4 1 -4.540262281 -4.208824527 -2.420997696
5 1 -3.132062543 -1.712008845 -0.015631623
6 1 -4.408849926 -4.205224236 0.054518175
7 1 -3.388278348 -2.32647297 1.179973788
8 1 -4.032557781 -3.58577659 1.215868181
9 1 -2.990884138 -1.716992366 2.451343615
.
.
.
1101 2 6.408987565 2.224599485 0.069155158
1102 2 8.668025229 -2.225418564 -0.050185552
1103 2 6.55431549 2.230056699 2.55493351
1104 2 8.807092826 -2.225380712 2.434930382
1105 2 6.676677689 2.224599484 5.011911677
1106 2 8.935715352 -2.225418564 4.892570966
1107 2 8.47606113 -1.107305019 7.066609857
1108 2 7.352519914 1.100536105 7.126457208
1109 2 6.145186863 2.23045469 -4.891838382
1110 2 8.401469962 -2.229871613 -5.014034307
1111 2 7.720372637 -1.114790037 -7.14431868
1112 2 6.595753134 1.114956198 -7.08441293
1113 2 12.32400113 11.09684236 -2.51061969
1114 2 10.04120369 6.656867055 -2.384984869
1115 2 12.44636333 11.10229957 -0.053641524
1116 2 10.17164262 6.660467346 0.072557343
1117 2 12.59169126 11.09684236 2.432136828
1118 2 10.30889381 6.656867055 2.557771649
1119 2 12.71405346 11.10229957 4.889114994
1120 2 10.43933274 6.660467347 5.015313861
1121 2 11.12220016 7.783128571 7.127475991
1122 2 12.24919045 9.989150624 7.065438913
1123 2 12.18528725 11.10178803 -5.014782624
1124 2 9.900546331 6.656014296 -4.891045479
1125 2 10.35470501 7.767457729 -7.08281312
1126 2 11.4987811 9.987199071 -7.145775532
1127 2 6.286625367 8.150056699 -2.387823008
1128 2 8.539402702 3.694619288 -2.507826137
1129 2 6.408987565 8.144599485 0.069155158
1130 2 8.668025229 3.694581436 -0.050185552
1131 2 6.55431549 8.150056699 2.55493351
1132 2 8.807092826 3.694619288 2.434930382
1133 2 6.676677689 8.144599484 5.011911677
1134 2 8.935715352 3.694581436 4.892570966
1135 2 8.47606113 4.812694981 7.066609857
1136 2 7.352519914 7.020536105 7.126457208
1137 2 6.145186863 8.15045469 -4.891838382
1138 2 8.401469962 3.690128387 -5.014034307
1139 2 7.720372637 4.805209963 -7.14431868
1140 2 6.595753134 7.034956198 -7.08441293
1141 2 19.86400113 -0.743157642 -2.51061969
1142 2 17.58120369 -5.183132945 -2.384984869
1143 2 19.98636333 -0.737700427 -0.053641524
1144 2 17.71164262 -5.179532654 0.072557343
1145 2 20.13169126 -0.743157642 2.432136828
1146 2 17.84889381 -5.183132945 2.557771649
1147 2 20.25405346 -0.737700427 4.889114994
1148 2 17.97933274 -5.179532653 5.015313861
1149 2 18.66220016 -4.056871429 7.127475991
1150 2 19.78919045 -1.850849376 7.065438913
1151 2 19.72528725 -0.738211973 -5.014782624
1152 2 17.44054633 -5.183985704 -4.891045479
1153 2 17.89470501 -4.072542272 -7.08281312
1154 2 19.0387811 -1.85280093 -7.145775532
1155 2 13.82662537 -3.689943301 -2.387823008
1156 2 16.0794027 -8.145380712 -2.507826137
1157 2 13.94898757 -3.695400515 0.069155158
1158 2 16.20802523 -8.145418564 -0.050185552
1159 2 14.09431549 -3.689943301 2.55493351
1160 2 16.34709283 -8.145380712 2.434930382
1161 2 14.21667769 -3.695400516 5.011911677
1162 2 16.47571535 -8.145418564 4.892570966
1163 2 16.01606113 -7.027305019 7.066609857
1164 2 14.89251991 -4.819463895 7.126457208
1165 2 13.68518686 -3.68954531 -4.891838382
1166 2 15.94146996 -8.149871613 -5.014034307
1167 2 15.26037264 -7.034790037 -7.14431868
1168 2 14.13575313 -4.805043802 -7.08441293
1169 2 19.86400113 5.176842358 -2.51061969
1170 2 17.58120369 0.736867055 -2.384984869
1171 2 19.98636333 5.182299573 -0.053641524
1172 2 17.71164262 0.740467346 0.072557343
1173 2 20.13169126 5.176842359 2.432136828
1174 2 17.84889381 0.736867055 2.557771649
1175 2 20.25405346 5.182299573 4.889114994
1176 2 17.97933274 0.740467347 5.015313861
1177 2 18.66220016 1.863128571 7.127475991
1178 2 19.78919045 4.069150624 7.065438913
1179 2 19.72528725 5.181788027 -5.014782624
1180 2 17.44054633 0.736014296 -4.891045479
1181 2 17.89470501 1.847457729 -7.08281312
1182 2 19.0387811 4.067199071 -7.145775532
1183 2 13.82662537 2.230056699 -2.387823008
1184 2 16.0794027 -2.225380712 -2.507826137
1185 2 13.94898757 2.224599485 0.069155158
1186 2 16.20802523 -2.225418564 -0.050185552
1187 2 14.09431549 2.230056699 2.55493351
1188 2 16.34709283 -2.225380712 2.434930382
1189 2 14.21667769 2.224599484 5.011911677
1190 2 16.47571535 -2.225418564 4.892570966
1191 2 16.01606113 -1.107305019 7.066609857
1192 2 14.89251991 1.100536105 7.126457208
1193 2 13.68518686 2.23045469 -4.891838382
1194 2 15.94146996 -2.229871613 -5.014034307
1195 2 15.26037264 -1.114790037 -7.14431868
1196 2 14.13575313 1.114956198 -7.08441293
1197 2 19.86400113 11.09684236 -2.51061969
1198 2 17.58120369 6.656867055 -2.384984869
1199 2 19.98636333 11.10229957 -0.053641524
1200 2 17.71164262 6.660467346 0.072557343
1201 2 20.13169126 11.09684236 2.432136828
1202 2 17.84889381 6.656867055 2.557771649
1203 2 20.25405346 11.10229957 4.889114994
1204 2 17.97933274 6.660467347 5.015313861
1205 2 18.66220016 7.783128571 7.127475991
1206 2 19.78919045 9.989150624 7.065438913
1207 2 19.72528725 11.10178803 -5.014782624
1208 2 17.44054633 6.656014296 -4.891045479
1209 2 17.89470501 7.767457729 -7.08281312
1210 2 19.0387811 9.987199071 -7.145775532
1211 2 13.82662537 8.150056699 -2.387823008
1212 2 16.0794027 3.694619288 -2.507826137
1213 2 13.94898757 8.144599485 0.069155158
1214 2 16.20802523 3.694581436 -0.050185552
1215 2 14.09431549 8.150056699 2.55493351
1216 2 16.34709283 3.694619288 2.434930382
1217 2 14.21667769 8.144599484 5.011911677
1218 2 16.47571535 3.694581436 4.892570966
1219 2 16.01606113 4.812694981 7.066609857
1220 2 14.89251991 7.020536105 7.126457208
1221 2 13.68518686 8.15045469 -4.891838382
1222 2 15.94146996 3.690128387 -5.014034307
1223 2 15.26037264 4.805209963 -7.14431868
0.000000 0.0000000 0.0000000
30.1600000000000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 17.7600000000000 0.000000000000000E+000
4.61786000000000 1.52704000000000 30.8793000000000
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1e-5
SlaterKosterFiles {
C-C = "C-C.skf"
C-H = "C-H.skf"
H-C = "H-C.skf"
H-H = "H-H.skf"
}
MaxAngularMomentum {
C = "p"
H = "s"
}
Filling = Fermi {
Temperature [Kelvin] = 0.0
}
KPointsAndWeights = {
1 0 0
0 1 0
0 0 1
0.1 0.1 0.1
}
}
Analysis {
ProjectStates {
Region {
Atoms = C
ShellResolved = Yes
Label = "dos_c"
}
Region {
Atoms = H
ShellResolved = Yes
Label = "dos_h"
}
}
}
ParserOptions {
ParserVersion = 4
}
Please let me suggest how to get rid of such problem.
Mahesh Bhatt
University of Warwick
UK
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