(* Content-type: application/vnd.wolfram.mathematica *)

(*** Wolfram Notebook File ***)
(* http://www.wolfram.com/nb *)

(* CreatedBy='Mathematica 9.0' *)

(*CacheID: 234*)
(* Internal cache information:
NotebookFileLineBreakTest
NotebookFileLineBreakTest
NotebookDataPosition[       157,          7]
NotebookDataLength[      5082,        155]
NotebookOptionsPosition[      4180,        125]
NotebookOutlinePosition[      4917,        149]
CellTagsIndexPosition[      4874,        146]
WindowFrame->Normal*)

(* Beginning of Notebook Content *)
Notebook[{

Cell[CellGroupData[{
Cell[TextData[{
 StyleBox["Diamond as {[C(+4)(2e)4/2}\[Infinity]G}, structure of \
beta-Cristobalite, ES 1963/2012", "Text"],
 "\n",
 StyleBox["Clear[k1,k2,sig1,sig2,c,Z,R1,R2];\nc = {k1 -> 1.02118, k2 -> \
1.3513, sig1 -> 0.306, sig2 -> 0.30515};\n",
  FontWeight->"Plain",
  FontVariations->{"CompatibilityType"->0}],
 StyleBox["Prefacts as for hydrocarbons", "Text",
  FontWeight->"Plain",
  FontVariations->{"CompatibilityType"->0}],
 StyleBox["\nZ=6.0; M=4.4394; EC=-1030.08;\n",
  FontWeight->"Plain",
  FontVariations->{"CompatibilityType"->0}],
 "\n",
 StyleBox["He and Neon shell", "Text"],
 "\n",
 StyleBox["T = 2.25*k1/R1^2+4.5*k2/R2^2 /. c;\nVee=3.0*sig1/R1+6.0*sig2/R2 /. \
c;\nVne=-3.0*Z/R1;\n",
  FontWeight->"Plain",
  FontVariations->{"CompatibilityType"->0}],
 StyleBox["Madelung lattice energy", "Text",
  FontVariations->{"CompatibilityType"->0}],
 StyleBox["\nMadE = - M*(Z-2.0)/(R1+R2);\n\n",
  FontWeight->"Plain",
  FontVariations->{"CompatibilityType"->0}],
 StyleBox["Total energy, to be minimized", "Text",
  FontVariations->{"CompatibilityType"->0}],
 StyleBox["\nEtot = T + Vee + Vne + MadE ;\n\nt = FindMinimum[Etot, \
{R1,0.26}, {R2,1.2},{Method -> Automatic},{MaxIterations -> 500}]\n\n",
  FontWeight->"Plain",
  FontVariations->{"CompatibilityType"->0}],
 StyleBox["Virial Ratio", "Text",
  FontVariations->{"CompatibilityType"->0}],
 StyleBox["\nN[-(Vee+Vne+MadE)/T /. c /. t[[2]],10]\n",
  FontWeight->"Plain",
  FontVariations->{"CompatibilityType"->0}],
 StyleBox["Lattice constant, angstrom", "Text",
  FontVariations->{"CompatibilityType"->0}],
 StyleBox["\nN[2*0.529177*(R1+R2) /. t[[2]],10]\n",
  FontWeight->"Plain",
  FontVariations->{"CompatibilityType"->0}],
 StyleBox["Lattice energy at 0 K, eV", "Text",
  FontVariations->{"CompatibilityType"->0}],
 StyleBox["\nDel = t[[1]]*27.2114-EC\n",
  FontWeight->"Plain",
  FontVariations->{"CompatibilityType"->0}],
 StyleBox["Sublimation energy at 0 K, kJ/mol, kcal/mol", "Text",
  FontVariations->{"CompatibilityType"->0}],
 StyleBox["\n",
  FontVariations->{"CompatibilityType"->0}],
 StyleBox["-Del*96.48532",
  FontWeight->"Plain",
  FontVariations->{"CompatibilityType"->0}],
 "\n",
 StyleBox["-Del*23.06055",
  FontWeight->"Plain",
  FontVariations->{"CompatibilityType"->0}]
}], "Input",
 CellChangeTimes->{{3.5648438099413576`*^9, 3.5648438099413576`*^9}, {
  3.5648438452130194`*^9, 3.564843847880624*^9}, {3.564843880874682*^9, 
  3.564844004442499*^9}, {3.5648440502129793`*^9, 3.5648440753134236`*^9}}],

Cell[BoxData[
 RowBox[{"{", 
  RowBox[{
   RowBox[{"-", "38.125302189829185`"}], ",", 
   RowBox[{"{", 
    RowBox[{
     RowBox[{"R1", "\[Rule]", "0.26038582347831346`"}], ",", 
     RowBox[{"R2", "\[Rule]", "1.1979929442533177`"}]}], "}"}]}], 
  "}"}]], "Output",
 GeneratedCell->False,
 CellAutoOverwrite->False,
 CellChangeTimes->{3.564843880874682*^9}],

Cell[BoxData["2.0000000015199775`"], "Output",
 GeneratedCell->False,
 CellAutoOverwrite->False,
 CellChangeTimes->{3.564843880874682*^9}],

Cell[BoxData["1.5434810023438428`"], "Output",
 GeneratedCell->False,
 CellAutoOverwrite->False,
 CellChangeTimes->{3.564843880874682*^9}],

Cell[BoxData[
 RowBox[{"-", "7.362848008317997`"}]], "Output",
 GeneratedCell->False,
 CellAutoOverwrite->False,
 CellChangeTimes->{3.564843880874682*^9}],

Cell[BoxData["710.4067461939246`"], "Output",
 GeneratedCell->False,
 CellAutoOverwrite->False,
 CellChangeTimes->{3.564843880874682*^9}],

Cell[BoxData["169.79132463821756`"], "Output",
 GeneratedCell->False,
 CellAutoOverwrite->False,
 CellChangeTimes->{3.564843880874682*^9}]
}, Open  ]]
},
ScreenStyleEnvironment->"Presentation",
PrintingStyleEnvironment->"Printout",
WindowSize->{1198, 701},
WindowMargins->{{42, Automatic}, {Automatic, 3}},
PrintingCopies->1,
PrintingPageRange->{Automatic, Automatic},
PrintingOptions->{"PrintCellBrackets"->False,
"PrintMultipleHorizontalPages"->False,
"PrintRegistrationMarks"->False,
"PrintingMargins"->{{34, 14.125}, {56.6875, 56.6875}}},
PrivateNotebookOptions->{"VersionedStylesheet"->{"Default.nb"[8.] -> False}},
FrontEndVersion->"9.0 for Microsoft Windows (64-bit) (November 20, 2012)",
StyleDefinitions->"Default.nb"
]
(* End of Notebook Content *)

(* Internal cache information *)
(*CellTagsOutline
CellTagsIndex->{}
*)
(*CellTagsIndex
CellTagsIndex->{}
*)
(*NotebookFileOutline
Notebook[{
Cell[CellGroupData[{
Cell[579, 22, 2505, 61, 808, "Input"],
Cell[3087, 85, 357, 11, 50, "Output"],
Cell[3447, 98, 138, 3, 50, "Output"],
Cell[3588, 103, 138, 3, 50, "Output"],
Cell[3729, 108, 154, 4, 50, "Output"],
Cell[3886, 114, 137, 3, 50, "Output"],
Cell[4026, 119, 138, 3, 50, "Output"]
}, Open  ]]
}
]
*)

(* End of internal cache information *)