[DFTB-Plus-User] need help about convergence of SCC-calculation
Lin Lai
lailin042 at gmail.com
Wed May 19 03:12:49 CEST 2010
Hi all,
Could anyone give me some advices on how to make SCC calculations converge,
and if possible more quickly?
I was trying to optimize some charged systems containing several hundreds
of atoms. But the calculations are very hard to converge. I tried to use 2nd
order MP scheme with higher electronic temperature ( 1000 Kelvin). The SCC
calculation converged well at first but failed quickly after several CG or
Steepest Descenct steps. I am not sure the relaxed configuration is really
the correct one with such a high temperature. I also tried to using other
mixing schemes such as Anderson and DIIS. Both of them doesn't work. It is
appreciable for your help.
Lin
An example of my input files with least number of atoms is listed below.
BTW: I can use non-SCC method to successfully optimize it within 500
CG-steps.
Geometry = GenFormat {
323 C
C
1 1 -0.4130900273E+01 -0.4819427369E+00 -0.5886368546E+01
2 1 -0.4479699602E+01 -0.2624340084E+01 -0.4480786736E+01
3 1 -0.5885830939E+01 -0.4822751731E+00 -0.4131736443E+01
4 1 -0.5288147005E+01 0.1065900495E+00 -0.5288711996E+01
5 1 -0.4931104800E+01 0.1481300585E+01 -0.4931292006E+01
6 1 -0.4807913632E+00 -0.4130776159E+01 -0.5886327286E+01
7 1 -0.4809954048E+00 -0.5885727441E+01 -0.4131778027E+01
8 1 -0.2623374165E+01 -0.4480156478E+01 -0.4480890637E+01
9 1 -0.2338403121E+01 -0.2338959141E+01 -0.5997162109E+01
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12 1 -0.8051252093E+00 -0.2591570468E+01 -0.4268485095E+01
13 1 -0.3660300165E+01 -0.1825331931E+01 -0.5432982418E+01
14 1 -0.2591442273E+01 -0.8058450634E+00 -0.4268557064E+01
15 1 -0.3089055459E+01 0.5687463967E+00 -0.6028091483E+01
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19 1 -0.3582035705E+01 0.1730422192E+01 -0.5344604975E+01
20 1 -0.2736552380E+01 0.2736221241E+01 -0.4563232211E+01
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235 1 0.4268603139E+01 -0.2591720271E+01 0.8063583126E+00
236 1 0.5377384281E+01 -0.1847778886E+01 0.5543540553E-01
237 1 0.6057880843E+01 -0.1332543197E+01 0.1333548333E+01
238 1 0.5432679363E+01 -0.3660836028E+01 0.1826319732E+01
239 1 0.5996758452E+01 -0.2339002472E+01 0.2340122498E+01
240 1 0.3502967685E+01 -0.1786132456E+01 0.1786649253E+01
241 1 0.4268287415E+01 -0.8054283636E+00 0.2592072231E+01
242 1 0.3624365777E+01 0.2867246430E-03 0.4026323174E-03
243 1 0.4578077861E+01 0.8948834735E+00 0.8947689466E+00
244 1 0.5377113856E+01 0.1848650706E+01 -0.5420839130E-01
245 1 0.6027791099E+01 0.3090311672E+01 0.5690023194E+00
246 1 0.5377094589E+01 -0.5429293914E-01 0.1848378385E+01
247 1 0.6027786351E+01 0.5691910659E+00 0.3089805316E+01
248 1 0.3613841810E+01 0.1799652567E+01 0.1799363222E+01
249 1 0.4563069520E+01 0.2737090633E+01 0.2736556282E+01
250 1 0.3429203287E+01 0.3430037861E+01 -0.3070654247E-01
251 1 0.4930380643E+01 0.4931883957E+01 0.1481407421E+01
252 1 0.5287742333E+01 0.5289226124E+01 0.1067585353E+00
253 1 0.5344246484E+01 0.3582928209E+01 0.1730703310E+01
254 1 0.3581350350E+01 0.5345264901E+01 0.1730359804E+01
255 1 -0.5344714528E+01 -0.1731249791E+01 0.3581672277E+01
256 1 -0.4931147231E+01 -0.1482161283E+01 0.4930738232E+01
257 1 -0.5886153486E+01 0.4812442566E+00 0.4131099157E+01
258 1 -0.5432950166E+01 0.1824812664E+01 0.3660833805E+01
259 1 -0.4480590806E+01 0.2623679030E+01 0.4480113181E+01
260 1 -0.5288467249E+01 -0.1074989985E+00 0.5288110087E+01
261 1 -0.4131414168E+01 0.4813122730E+00 0.5885855428E+01
262 1 -0.1730614839E+01 -0.5344971503E+01 0.3581845499E+01
263 1 -0.1481728502E+01 -0.4931300291E+01 0.4930932092E+01
264 1 -0.3568829270E+01 -0.3569319523E+01 0.3568267816E+01
265 1 -0.2736537056E+01 -0.2736816239E+01 0.4562742627E+01
266 1 -0.1799333560E+01 -0.1799509150E+01 0.3613625426E+01
267 1 -0.8946102157E+00 -0.8945373574E+00 0.4577712254E+01
268 1 -0.1730793550E+01 -0.3582264182E+01 0.5344252380E+01
269 1 -0.5691191280E+00 -0.3089362594E+01 0.6027904317E+01
270 1 -0.3582090334E+01 -0.1731023042E+01 0.5344128436E+01
271 1 -0.3089400149E+01 -0.5691904437E+00 0.6027687150E+01
272 1 -0.3429598560E+01 0.3045818804E-01 0.3429200778E+01
273 1 -0.2591982223E+01 0.8055245757E+00 0.4268163242E+01
274 1 -0.1786518057E+01 0.1786088058E+01 0.3502706402E+01
275 1 -0.8061312839E+00 0.2591733694E+01 0.4268198486E+01
276 1 -0.1848061824E+01 0.5440700094E-01 0.5376792453E+01
277 1 -0.1332895018E+01 0.1332522992E+01 0.6057537399E+01
278 1 -0.3661127527E+01 0.1824849239E+01 0.5432414850E+01
279 1 -0.2339481543E+01 0.2338915246E+01 0.5996682267E+01
280 1 -0.3703982995E+01 0.3703172212E+01 0.3703431624E+01
281 1 -0.2624706151E+01 0.4480004869E+01 0.4480134788E+01
282 1 -0.1825979411E+01 0.5432491834E+01 0.3660774265E+01
283 1 -0.4825744131E+00 0.5886121256E+01 0.4131137780E+01
284 1 -0.1825778496E+01 0.3660743045E+01 0.5432485336E+01
285 1 -0.4823558846E+00 0.4131308750E+01 0.5885866122E+01
286 1 0.4818261469E+00 -0.5886110783E+01 0.4131539390E+01
287 1 0.1825293125E+01 -0.5432613617E+01 0.3661314486E+01
288 1 0.2623994256E+01 -0.4480142076E+01 0.4480749020E+01
289 1 -0.1070673582E+00 -0.5288427696E+01 0.5288467178E+01
290 1 0.4815217584E+00 -0.4131228918E+01 0.5886227095E+01
291 1 0.3077539632E-01 -0.3429602655E+01 0.3429464745E+01
292 1 0.8055948290E+00 -0.2591785729E+01 0.4268452749E+01
293 1 0.1786083155E+01 -0.1786180587E+01 0.3503040692E+01
294 1 0.2591486040E+01 -0.8055832430E+00 0.4268531740E+01
295 1 0.1825015343E+01 -0.3660745828E+01 0.5432949117E+01
296 1 0.2338748076E+01 -0.2338895772E+01 0.5997143085E+01
297 1 0.5428563053E-01 -0.1847904309E+01 0.5376969884E+01
298 1 0.1332200790E+01 -0.1332459467E+01 0.6057782984E+01
299 1 -0.1936086214E-03 -0.1453817217E-04 0.3623983297E+01
300 1 0.8941160827E+00 0.8945527341E+00 0.4577791549E+01
301 1 0.1798920085E+01 0.1799501582E+01 0.3613820511E+01
302 1 0.2736023293E+01 0.2736866815E+01 0.4563054789E+01
303 1 0.1847471071E+01 -0.5437943213E-01 0.5377039509E+01
304 1 0.3088749031E+01 0.5692256611E+00 0.6028030635E+01
305 1 -0.5490717610E-01 0.1847952131E+01 0.5376850630E+01
306 1 0.5683599864E+00 0.3089475958E+01 0.6027760777E+01
307 1 -0.3128478248E-01 0.3429574258E+01 0.3429282417E+01
308 1 0.1480966052E+01 0.4931399227E+01 0.4930864223E+01
309 1 0.1729942561E+01 0.5344964955E+01 0.3581817975E+01
310 1 0.1730113147E+01 0.3582375220E+01 0.5344329159E+01
311 1 0.1062337897E+00 0.5288487164E+01 0.5288173709E+01
312 1 0.3703431285E+01 -0.3703437217E+01 0.3704194225E+01
313 1 0.4479997896E+01 -0.2623867823E+01 0.4480889121E+01
314 1 0.5432503229E+01 -0.1825089277E+01 0.3661728005E+01
315 1 0.5885665078E+01 -0.4814431100E+00 0.4131871913E+01
316 1 0.3660486790E+01 -0.1824920663E+01 0.5433036717E+01
317 1 0.4130744493E+01 -0.4813376894E+00 0.5886393323E+01
318 1 0.3429205610E+01 -0.3055493998E-01 0.3429642698E+01
319 1 0.4930632270E+01 0.1482080929E+01 0.4931272719E+01
320 1 0.5344376831E+01 0.1731135204E+01 0.3582273676E+01
321 1 0.5287870554E+01 0.1074183198E+00 0.5288760178E+01
322 1 0.3581530009E+01 0.1731038870E+01 0.5344513704E+01
323 1 0.3568363660E+01 0.3569337335E+01 0.3568673908E+01
}
Driver = SteepestDescent {
MovedAtoms = 1:-1
MaxForceComponent = 1.0e-4
MaxSteps = 500
OutputPrefix = "geom.out"
LatticeOpt = No
StepSize = 100.000000000000
AppendGeometries = No
ConvergentForcesOnly = Yes
Constraints = {}
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.0e-6
MaxSCCIterations = 2000
Mixer = Anderson {
MixingParameter = 0.1
Generations = 20
InitMixingParameter = 1.000000000000000E-002
DynMixingParameters = {}
DiagonalRescaling = 1.000000000000000E-002
}
SlaterKosterFiles = {
C-C = "/apps/dftb+/1.1RC/slako/mio-0-1/C-C.skf" # I have also tried
pbc-0-3.
}
MaxAngularMomentum = {
C = "p"
}
Charge = 100.0
ReadInitialCharges = No
SpinPolarisation = {}
Filling = MethfesselPaxton {
Temperature [K] = 1000.0
Order = 2
}
PolynomialRepulsive = {}
OldRepulsiveSum = No
OrbitalResolvedSCC = No
OldSKInterpolation = No
ElectricField = {}
DampXH = No
Eigensolver = DivideAndConquer {}
OrbitalPotential = {}
Dispersion = {}
ThirdOrder = No
}
Options = {
WriteEigenvectors = No
WriteAutotestTag = No
WriteDetailedXML = No
WriteResultsTag = No
WriteDetailedOut = Yes
WriteBandOut = Yes
AtomResolvedEnergies = No
RandomSeed = 0
WriteHS = No
WriteRealHS = No
MinimiseMemoryUsage = No
ShowFoldedCoords = No
}
ParserOptions = {
ParserVersion = 4
WriteHSDInput = Yes
WriteXMLInput = No
StopAfterParsing = No
IgnoreUnprocessedNodes = No
}
--
Department of Physics
Peking University
Beijing 100871
P. R. China
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