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<STRONG><FONT color=#000000 size=3>Dear all,</FONT></STRONG><BR>
<STRONG><FONT color=#000000 size=3></FONT></STRONG> <BR>
<STRONG><FONT color=#000000 size=3>I have two problems of DFTB+ calculations as follwing:</FONT></STRONG><BR>
<STRONG><FONT color=#000000 size=3></FONT></STRONG> <BR>
<P style="TEXT-INDENT: -18pt; MARGIN: 0cm 0cm 0pt 18pt; mso-list: l0 level1 lfo1" class=MsoListParagraph><STRONG><FONT size=3><FONT color=#000000><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt; mso-fareast-font-family: 'Times New Roman'" lang=EN-US><SPAN style="mso-list: Ignore">(1)<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN></SPAN><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US> I did a geometry optimization of a hydrogen atom on graphene, and found that it takes me about 80 hours already but does not converge yet. However, I did geometry optimization of a similar system, oxygen atom on graphene, and it took me only 1 hour to finish the job. I am really confused, because these two systems are almost the same. <?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></FONT></FONT></STRONG></P>
<P style="TEXT-INDENT: -18pt; MARGIN: 0cm 0cm 0pt 18pt; mso-list: l0 level1 lfo1" class=MsoListParagraph><STRONG><FONT size=3><FONT color=#000000><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt; mso-fareast-font-family: 'Times New Roman'" lang=EN-US><SPAN style="mso-list: Ignore">(2)<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN></SPAN><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US> I did geometry optimization of ZnO bulk. After relaxation, I found that the symmetry of relaxed ZnO lowered from originally P63MC(186) to CMC21 (36). This is not consistent with DFT calculation results (VASP). And, I believe that this symmetry difference would lead to later unreliable electronic results such as band structures or DOS. <o:p></o:p></SPAN></FONT></FONT></STRONG></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US><o:p><STRONG><FONT color=#000000 size=3> </FONT></STRONG></o:p></SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US><STRONG><FONT size=3><FONT color=#000000>The input parameters are attached for the calculations. Please take a look, and give me some comments.<o:p></o:p></FONT></FONT></STRONG></SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US><o:p><STRONG><FONT color=#000000 size=3> </FONT></STRONG></o:p></SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US><STRONG><FONT color=#000000 size=3>Thank you very much!</FONT></STRONG></SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US><STRONG><FONT color=#000000 size=3></FONT></STRONG></SPAN> </P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US><STRONG><FONT color=#000000 size=3>Kevin</FONT></STRONG></SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US>__________________</SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US></SPAN> </P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US>1. Input parameters for Hydrogen on graphene. (the SKF parameters are based on pbc-0-1)</SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US>Geometry = GenFormat {<BR> 61 S<BR> C H<BR>1 1 2.822666667 -0.000000000 11.700000000<BR>2 1 0.705666667 1.222500000 11.700000000<BR>3 1 0.000000000 -0.000000000 11.700000000<BR>4 1 2.117000000 1.222500000 11.700000000<BR>5 1 7.056666667 -0.000000000 11.700000000<BR>6 1 4.939666667 1.222500000 11.700000000<BR>7 1 4.234000000 -0.000000000 11.700000000<BR>8 1 6.351000000 1.222500000 11.700000000<BR>9 1 11.290666667 -0.000000000 11.700000000<BR>10 1 9.173666667 1.222500000 11.700000000<BR>11 1 8.468000000 -0.000000000 11.700000000<BR>12 1 10.585000000 1.222500000 11.700000000<BR>13 1 2.822666667 2.445000000 11.700000000<BR>14 1 0.705666667 3.667500000 11.700000000<BR>15 1 0.000000000 2.445000000 11.700000000<BR>16 1 2.117000000 3.667500000 11.700000000<BR>17 1 7.056666667 2.445000000 11.700000000<BR>18 1 4.939666667 3.667500000 11.700000000<BR>19 1 4.234000000 2.445000000 11.700000000<BR>20 1 6.351000000 3.667500000 11.700000000<BR>21 1 11.290666667 2.445000000 11.700000000<BR>22 1 9.173666667 3.667500000 11.700000000<BR>23 1 8.468000000 2.445000000 11.700000000<BR>24 1 10.585000000 3.667500000 11.700000000<BR>25 1 2.822666667 4.890000000 11.700000000<BR>26 1 0.705666667 6.112500000 11.700000000<BR>27 1 0.000000000 4.890000000 11.700000000<BR>28 1 2.117000000 6.112500000 11.700000000<BR>29 1 7.056666667 4.890000000 11.700000000<BR>30 1 4.939666667 6.112500000 11.700000000<BR>31 1 4.234000000 4.890000000 11.700000000<BR>32 1 6.351000000 6.112500000 11.700000000<BR>33 1 11.290666667 4.890000000 11.700000000<BR>34 1 9.173666667 6.112500000 11.700000000<BR>35 1 8.468000000 4.890000000 11.700000000<BR>36 1 10.585000000 6.112500000 11.700000000<BR>37 1 2.822666667 7.335000000 11.700000000<BR>38 1 0.705666667 8.557500000 11.700000000<BR>39 1 0.000000000 7.335000000 11.700000000<BR>40 1 2.117000000 8.557500000 11.700000000<BR>41 1 7.056666667 7.335000000 11.700000000<BR>42 1 4.939666667 8.557500000 11.700000000<BR>43 1 4.234000000 7.335000000 11.700000000<BR>44 1 6.351000000 8.557500000 11.700000000<BR>45 1 11.290666667 7.335000000 11.700000000<BR>46 1 9.173666667 8.557500000 11.700000000<BR>47 1 8.468000000 7.335000000 11.700000000<BR>48 1 10.585000000 8.557500000 11.700000000<BR>49 1 2.822666667 9.780000000 11.700000000<BR>50 1 0.705666667 11.002500000 11.700000000<BR>51 1 0.000000000 9.780000000 11.700000000<BR>52 1 2.117000000 11.002500000 11.700000000<BR>53 1 7.056666667 9.780000000 11.700000000<BR>54 1 4.939666667 11.002500000 11.700000000<BR>55 1 4.234000000 9.780000000 11.700000000<BR>56 1 6.351000000 11.002500000 11.700000000<BR>57 1 11.290666667 9.780000000 11.700000000<BR>58 1 9.173666667 11.002500000 11.700000000<BR>59 1 8.468000000 9.780000000 11.700000000<BR>60 1 10.585000000 11.002500000 11.700000000<BR>61 2 5.645333277 6.112500000 13.000002000<BR> 0.000000000 0.000000000 0.000000000<BR> 12.70200000 0.000000000 0.000000000<BR> 0.000000000 12.22500000 0.000000000<BR> 0.000000000 0.000000000 20.00000000<BR>}<BR>Driver = ConjugateGradient {<BR> MovedAtoms = Range { 1 -1 }<BR> MaxForceComponent = 1.0e-4<BR> MaxSteps = 1000<BR> OutputPrefix = "geom.out"<BR>}<BR>Hamiltonian = DFTB {<BR> SCC = Yes<BR> SCCTolerance = 1.0e-5<BR> MaxSCCIterations = 1000<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 = SupercellFolding {<BR>3 0 0<BR>0 3 0<BR>0 0 1<BR>0 0 0<BR> }<BR> SlaterKosterFiles = {<BR> C-C = "C-C.skf"<BR> C-H = "C-H.skf"<BR> H-C = "H-C.skf"<BR> H-H = "H-H.skf"<BR> }<BR>MaxAngularMomentum = {<BR> C = "p"<BR> H = "s"<BR> }</SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US> Charge = 0.0<BR> SpinPolarisation = {}<BR> Filling = Fermi {<BR> Temperature = 1.000000000000000E-008<BR> IndependentKFilling = No<BR> }<BR> ElectricField = {}<BR> OrbitalResolvedSCC = No<BR> ReadInitialCharges = No<BR> Eigensolver = DivideAndConquer {}<BR> OldSKInterpolation = No<BR> OrbitalPotential = {}<BR> Dispersion = {}<BR>}</SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US>ParserOptions = {<BR> ParserVersion = 3<BR> WriteHSDInput = Yes<BR> WriteXMLInput = No<BR> StopAfterParsing = No<BR>}<BR>Options = {<BR> WriteEigenvectors = No<BR> WriteAutotestTag = No<BR> WriteDetailedXML = No<BR> WriteResultsTag = Yes<BR> WriteDetailedOut = Yes<BR> WriteBandOut = Yes<BR> AtomResolvedEnergies = Yes<BR> RestartFrequency = 20<BR> RandomSeed = 0<BR>}</SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US></SPAN> </P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US>______________________</SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US>2. Input parameters for ZnO bulk structure optimization:</SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US></SPAN> </P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US>#skf file is based znorg-0-1.<BR>_______________________________________</SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US>Geometry = GenFormat {<BR> 4 S<BR> Zn O<BR> 1 1 -0.000000000 1.842293516 0.010849207<BR> 2 2 -0.000000000 1.842293516 1.963057252<BR> 3 1 1.595472986 0.921146758 2.590444683<BR> 4 2 1.595472986 0.921146758 4.542652729<BR> 0.00000000 0.00000000 0.00000000<BR> 2.763440274226130 -1.595472986213910 0.000000000000000<BR> 0.000000000000000 3.190945972427830 0.000000000000000<BR> 0.000000000000000 0.000000000000000 5.159190953394310</SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN style="FONT-FAMILY: 'Times New Roman','serif'; COLOR: #3007c5; FONT-SIZE: 14pt" lang=EN-US>}<BR>Driver = ConjugateGradient {<BR> MovedAtoms = Range {<BR>1 -1<BR> }<BR> MaxForceComponent = 1.0e-4<BR> MaxSteps = 1000<BR> OutputPrefix = "geom.out"<BR> AppendGeometries = No<BR> Constraints = {}<BR>}<BR>Hamiltonian = DFTB {<BR> SCC = Yes<BR> SCCTolerance = 1.0e-5<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 = 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> SpinPolarisation = {}<BR> Filling = Fermi {<BR> Temperature = 1.000000000000000E-008<BR> IndependentKFilling = No<BR> }<BR> MaxSCCIterations = 1000<BR> ElectricField = {}<BR> OrbitalResolvedSCC = No<BR> ReadInitialCharges = No<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 = No<BR> WriteAutotestTag = No<BR> WriteDetailedXML = No<BR> WriteResultsTag = Yes<BR> WriteDetailedOut = Yes<BR> WriteBandOut = Yes<BR> AtomResolvedEnergies = Yes<BR> RestartFrequency = 20<BR> RandomSeed = 0<BR>}<BR></SPAN></P>
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