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<BR><FONT color=#0070c0><STRONG>Dear All,</STRONG></FONT><BR>
<FONT color=#0070c0><STRONG></STRONG></FONT> <BR>
<FONT color=#0070c0><STRONG>I am a beginner of DFTB+. Currently, I use DFTB+ to calculate ZnO band structure, and got a warning message as following:</STRONG></FONT><BR>
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********************************************************************************<BR>** Geometry step: 0<BR>********************************************************************************<BR>
iSCC Total electronic Diff electronic SCC error<BR> 1 -0.15653001E+02 0.00000000E+00 0.72663710E-02<BR>
Total Energy: -15.519984<BR> Total Mermin free energy: -15.519984<BR>WARNING!<BR>-> SCC is NOT converged, maximal iterations exceeded<BR>
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________________<BR>
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<STRONG><FONT color=#0070c0>Any one there help me to fix this problem? All comments are highly appreciated.</FONT></STRONG><BR>
<STRONG><FONT color=#0070c0></FONT></STRONG> <BR>
<STRONG><FONT color=#0070c0>Thanks.</FONT></STRONG><BR>
<STRONG><FONT color=#0070c0></FONT></STRONG> <BR>
<STRONG><FONT color=#0070c0>Kevin</FONT></STRONG><BR>
<STRONG><FONT color=#0070c0>_____________________________</FONT></STRONG><BR>
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<STRONG><FONT color=#000000>The input parameters for calculating this band structure is: </FONT></STRONG><BR>
<BR>
Geometry = GenFormat {<BR> 4 S<BR> Zn O<BR> 1 1 0.10584444 1.78119521 0.07906531<BR> 2 2 0.10773915 1.78010232 1.89484115<BR> 3 1 1.48962855 0.98224506 2.65866079<BR> 4 2 1.48773384 0.98333796 4.47443662<BR> 0.00000000 0.00000000 0.00000000<BR> 2.76344027 -1.59547299 0.00000000<BR> 0.00000000 3.19094597 0.00000000<BR> 0.00000000 0.00000000 5.15919095<BR>}<BR>Driver = {}<BR>Hamiltonian = DFTB {<BR> SCC = Yes<BR> SCCTolerance = 1.0e-5<BR> MaxSCCIterations = 1<BR> Mixer = Broyden {<BR> MixingParameter = 0.2<BR> CachedIterations = -1<BR> InverseJacobiWeight = 1.000000000000000E-002<BR> MinimalWeight = 1.00000000000000<BR> MaximalWeight = 100000.000000000<BR> WeightFactor = 1.000000000000000E-002<BR> }<BR> KPointsAndWeights = KLines {<BR>1 0.0 0.0 0.5<BR>30 -0.333333 0.66666667 0.5<BR>30 -0.333333 0.66666667 0.0<BR>30 0.0 0.0 0.0<BR>30 0.0 0.5 0.0<BR> }<BR> SlaterKosterFiles = {<BR> Zn-Zn = "Zn-Zn.skf" <FONT color=#ff0000><STRONG>#(these parameters are from znorg-0-1 set)</STRONG></FONT><BR> Zn-O = "Zn-O.skf"<BR> O-Zn = "O-Zn.skf"<BR> O-O = "O-O.skf"<BR> }<BR> MaxAngularMomentum = {<BR> Zn = "d"<BR> O = "p"<BR> }<BR> Charge = 0.0<BR> SpinPolarisation = {}<BR> Filling = Fermi {<BR> Temperature = 1.000000000000000E-008<BR> IndependentKFilling = No<BR> }<BR> ElectricField = {}<BR> OrbitalResolvedSCC = No<BR> ReadInitialCharges = Yes<BR> Eigensolver = DivideAndConquer {}<BR> OldSKInterpolation = No<BR> OrbitalPotential = {}<BR> Dispersion = {}<BR>}<BR>ParserOptions = {<BR> ParserVersion = 3<BR> WriteHSDInput = Yes<BR> WriteXMLInput = No<BR> StopAfterParsing = No<BR>}<BR>Options = {<BR> WriteEigenvectors = Yes<BR> WriteAutotestTag = No<BR> WriteDetailedXML = Yes<BR> WriteResultsTag = Yes<BR> WriteDetailedOut = Yes<BR> WriteBandOut = Yes<BR> AtomResolvedEnergies = Yes<BR> RestartFrequency = 0<BR> RandomSeed = 0<BR> CalculateForces = No<BR>}<BR><BR>
<STRONG><FONT color=#000000>The input parameters of static calculations to get the ground state charge density is :</FONT></STRONG><BR>
<STRONG><FONT color=#000000></FONT></STRONG> <BR>
Geometry = GenFormat {<BR> 4 S<BR> Zn O<BR> 1 1 0.10584444 1.78119521 0.07906531<BR> 2 2 0.10773915 1.78010232 1.89484115<BR> 3 1 1.48962855 0.98224506 2.65866079<BR> 4 2 1.48773384 0.98333796 4.47443662<BR> 0.00000000 0.00000000 0.00000000<BR> 2.76344027 -1.59547299 0.00000000<BR> 0.00000000 3.19094597 0.00000000<BR> 0.00000000 0.00000000 5.15919095<BR>}<BR>Driver = {}<BR>Hamiltonian = DFTB {<BR> SCC = Yes<BR> SCCTolerance = 1.0e-5<BR> KPointsAndWeights = SupercellFolding {<BR>9 0 0<BR>0 9 0<BR>0 0 6<BR>0.0 0.0 0.5<BR> }<BR> SlaterKosterFiles = {<BR> Zn-Zn = "Zn-Zn.skf"<BR> Zn-O = "Zn-O.skf"<BR> O-Zn = "O-Zn.skf"<BR> O-O = "O-O.skf"<BR> }<BR> MaxAngularMomentum = {<BR> Zn = "d"<BR> O = "p"<BR> }<BR> Charge = 0.0<BR> }<BR><BR>
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