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<div class=Section1>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:#3007C5'>Dear All,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:#3007C5'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:#3007C5'>I used DFTB+ to relax a system of Hydrogen atoms absorbed on graphene.
However, I found the system still cannot converge after two weeks, although the
system has only 32 atoms with 20 Angstrom vacuum. In contrast, I used VASP to
run this system, and it converged quite well. Any comments or suggestions are
highly appreciated. <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:#3007C5'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:#3007C5'>The following is the input parameters for this calculation:<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:#3007C5'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>Geometry = GenFormat {<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>32 S<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>C H<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>01 1 2.822666667
0.000000000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>02 1 0.705666667
1.222500000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>03 1 -0.000000000
0.000000000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>04 1 2.117000000
1.222500000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>05 1 7.056666667
0.000000000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>06 1 4.939666667
1.222500000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>07 1 4.234000000
0.000000000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>08 1 6.351000000
1.222500000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>09 1 11.290666667
0.000000000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>10 1 9.173666667 1.222500000
11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>11 1 8.468000000
0.000000000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>12 1 10.585000000
1.222500000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>13 1 15.524666667
0.000000000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>14 1 13.407666667
1.222500000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>15 1 12.702000000 0.000000000
11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>16 1 14.819000000
1.222500000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>17 1 19.758666667
0.000000000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>18 1 17.641666667
1.222500000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>19 1 16.936000000
0.000000000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>20 1 19.053000000 1.222500000
11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>21 1 23.992666667
0.000000000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>22 1 21.875666667
1.222500000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>23 1 21.170000000
0.000000000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>24 1 23.287000000
1.222500000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>25 1 28.226666667
0.000000000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>26 1 26.109666667
1.222500000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>27 1 25.404000000
0.000000000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>28 1 27.521000000
1.222500000 11.700000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>29 2 -0.000000000
0.000000000 10.560000019<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>30 2 4.234000000
0.000000000 10.560000019<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>31 2 8.468000000
0.000000000 10.560000019<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>32 2 12.702000000
0.000000000 10.560000019<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>0.00000 0.00000 0.00000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>29.6380 0.00000 0.00000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>0.00000 2.44500 0.00000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>0.00000 0.00000 20.0000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>}<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>Driver = ConjugateGradient {<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> MovedAtoms = Range { 1 -1 }<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> MaxForceComponent [eV/AA] = 1.0e-2<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> MaxSteps = 100000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> OutputPrefix = "geom.out"<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>}<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>Hamiltonian = DFTB {<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> SCC = Yes<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> SCCTolerance = 2.0e-5<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> MaxSCCIterations = 1000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> Mixer = Broyden {<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> MixingParameter = 0.2<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> CachedIterations = -1<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> InverseJacobiWeight = 1.000000000000000E-002<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> MinimalWeight = 1.00000000000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> MaximalWeight = 100000.000000000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> WeightFactor = 1.000000000000000E-002<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> }<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> KPointsAndWeights = SupercellFolding {<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>1 0 0<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>0 9 0<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>0 0 1<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>0.0 0 0<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> }<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> SlaterKosterFiles = {<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> C-C = "C-C.skf" # pbc-0-2<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> C-H = "C-H.skf" # pbc-0-2<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> H-C = "H-C.skf" # pbc-0-2<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> H-H = "H-H.skf" # pbc-0-2<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> }<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>MaxAngularMomentum = {<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> C = "p"<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> H = "s"<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> }<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> Charge = 0.0<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> SpinPolarisation = {}<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> Filling = Fermi {<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> Temperature = 1.000000000000000E-008<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> IndependentKFilling = No<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> }<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> ElectricField = {}<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> OrbitalResolvedSCC = No<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> ReadInitialCharges = No<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> Eigensolver = DivideAndConquer {}<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> OldSKInterpolation = No<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> OrbitalPotential = {}<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> Dispersion = {}<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>}<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>ParserOptions = {<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> ParserVersion = 3<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> WriteHSDInput = Yes<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> WriteXMLInput = No<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> StopAfterParsing = No<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>}<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>Options = {<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> WriteEigenvectors = No<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> WriteAutotestTag = No<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> WriteDetailedXML = No<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> WriteResultsTag = Yes<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> WriteDetailedOut = Yes<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> WriteBandOut = Yes<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> AtomResolvedEnergies = Yes<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> RestartFrequency = 20<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'> RandomSeed = 0<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:black'>}<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:#3007C5'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:#3007C5'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:#3007C5'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Arial Unicode MS","sans-serif";
color:#002060'>Best regards,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:16.0pt;font-family:"Segoe Script","sans-serif";
color:#251BF5'>Yang Ming<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:#0A056D'>*****<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:#080A6E'>Computational Condense-Matter Physics Lab<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:#080A6E'>Department of Physics,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:#080A6E'>National University of Singapore, <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:#080A6E'>Singapore, 117542<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:#080A6E'>Email: mingyang@nus.edu.sg<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:14.0pt;font-family:"Times New Roman","serif";
color:#080A6E'>Tel (Office): +65 6516 4335<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
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