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Find the 3D region containing the origin bounded by given planes


Using Mathematica to help to determine the consistency of and numerically solve systems of non-linear equationsHow to represent the lines that are formed by the intersection of two planes?Solving equations bounded by a regionRegion bounded by the curveFinding possible lattice planes of a crystal structureDrawing convex cone with given vectorsChanging the basis vectors of a 2D density plotFinding Intersections Between Arbitrary Surface and A LineGenerate convex-hull of a 15 dimensional spaceFind all integer tuples in a bounded region













1












$begingroup$


I'm writing a code to generate the Wigner-Seitz cell of the reciprocal lattice for a given set of lattice translation vectors. For example, consider the Body Centered Cubic (BCC) lattice whose basis translation vectors are given by



a1 = -1, 1, 1/2;
a2 = 1, -1, 1/2;
a3 = 1, 1, -1/2;


The reciprocal basis vectors are then defined according to



d = 2 Pi;
v = a1.(a2[Cross]a3);
b1 = d/v (a2[Cross]a3);
b2 = d/v (a3[Cross]a1);
b3 = d/v (a1[Cross]a2);


The reciprocal lattice is then defined by the set of reciprocal lattice vectors, the set of all linear combinations of integer multiples of reciprocal basis vectors, i.e.



$$vecG = n_1 vecb_1 + n_2 vecb_2 + n_3 vecb_3, qquad n_i in mathbbZ$$



The Wigner-Seitz cell (in this case the First Brillouin Zone) is defined as the region containing the origin which is bounded by the perpendicular bisecting planes of the reciprocal lattice vectors. We generally can accomplish this by only considering the first, second, and maybe third closest reciprocal lattice points to the origin. In the case of BCC, for example, the following vectors will suffice:



recipvecs = 
Select[Flatten[
Table[n1 b1 + n2 b2 + n3 b3, n1, -1, 1, n2, -1, 1, n3, -1, 1], 2],
Norm[#] <= 2 d &];


Question: Given these vectors, how can I construct the Wigner-Seitz cell?



For example, one possibility is to construct the equations for all the planes



planes = (x, y, z - (#/2)).# == 0 & /@ reciplattice


(note there is a redundancy for the origin, which just gives True, this can be removed). Now the issue is going to be to rewrite each of these equations as an inequality such that the half-space defined by the inequality contains the origin. I don't think that would be too difficult, but not every one of the equations can be solved for any one of the coordinates, e.g. we cannot solve every equation for $z$, like



Solve[#, z] & /@ planes


Some of the equations will have to be solved for $x$ or $y$ before being turned into inequalities. I think I could find a brute force solution but I'm hoping there's something more elegant.



Ultimately I'd like to obtain the inequalities that define the region so that I can visualize it with RegionPlot3D and use it to Select points from a mesh.










share|improve this question











$endgroup$
















    1












    $begingroup$


    I'm writing a code to generate the Wigner-Seitz cell of the reciprocal lattice for a given set of lattice translation vectors. For example, consider the Body Centered Cubic (BCC) lattice whose basis translation vectors are given by



    a1 = -1, 1, 1/2;
    a2 = 1, -1, 1/2;
    a3 = 1, 1, -1/2;


    The reciprocal basis vectors are then defined according to



    d = 2 Pi;
    v = a1.(a2[Cross]a3);
    b1 = d/v (a2[Cross]a3);
    b2 = d/v (a3[Cross]a1);
    b3 = d/v (a1[Cross]a2);


    The reciprocal lattice is then defined by the set of reciprocal lattice vectors, the set of all linear combinations of integer multiples of reciprocal basis vectors, i.e.



    $$vecG = n_1 vecb_1 + n_2 vecb_2 + n_3 vecb_3, qquad n_i in mathbbZ$$



    The Wigner-Seitz cell (in this case the First Brillouin Zone) is defined as the region containing the origin which is bounded by the perpendicular bisecting planes of the reciprocal lattice vectors. We generally can accomplish this by only considering the first, second, and maybe third closest reciprocal lattice points to the origin. In the case of BCC, for example, the following vectors will suffice:



    recipvecs = 
    Select[Flatten[
    Table[n1 b1 + n2 b2 + n3 b3, n1, -1, 1, n2, -1, 1, n3, -1, 1], 2],
    Norm[#] <= 2 d &];


    Question: Given these vectors, how can I construct the Wigner-Seitz cell?



    For example, one possibility is to construct the equations for all the planes



    planes = (x, y, z - (#/2)).# == 0 & /@ reciplattice


    (note there is a redundancy for the origin, which just gives True, this can be removed). Now the issue is going to be to rewrite each of these equations as an inequality such that the half-space defined by the inequality contains the origin. I don't think that would be too difficult, but not every one of the equations can be solved for any one of the coordinates, e.g. we cannot solve every equation for $z$, like



    Solve[#, z] & /@ planes


    Some of the equations will have to be solved for $x$ or $y$ before being turned into inequalities. I think I could find a brute force solution but I'm hoping there's something more elegant.



    Ultimately I'd like to obtain the inequalities that define the region so that I can visualize it with RegionPlot3D and use it to Select points from a mesh.










    share|improve this question











    $endgroup$














      1












      1








      1





      $begingroup$


      I'm writing a code to generate the Wigner-Seitz cell of the reciprocal lattice for a given set of lattice translation vectors. For example, consider the Body Centered Cubic (BCC) lattice whose basis translation vectors are given by



      a1 = -1, 1, 1/2;
      a2 = 1, -1, 1/2;
      a3 = 1, 1, -1/2;


      The reciprocal basis vectors are then defined according to



      d = 2 Pi;
      v = a1.(a2[Cross]a3);
      b1 = d/v (a2[Cross]a3);
      b2 = d/v (a3[Cross]a1);
      b3 = d/v (a1[Cross]a2);


      The reciprocal lattice is then defined by the set of reciprocal lattice vectors, the set of all linear combinations of integer multiples of reciprocal basis vectors, i.e.



      $$vecG = n_1 vecb_1 + n_2 vecb_2 + n_3 vecb_3, qquad n_i in mathbbZ$$



      The Wigner-Seitz cell (in this case the First Brillouin Zone) is defined as the region containing the origin which is bounded by the perpendicular bisecting planes of the reciprocal lattice vectors. We generally can accomplish this by only considering the first, second, and maybe third closest reciprocal lattice points to the origin. In the case of BCC, for example, the following vectors will suffice:



      recipvecs = 
      Select[Flatten[
      Table[n1 b1 + n2 b2 + n3 b3, n1, -1, 1, n2, -1, 1, n3, -1, 1], 2],
      Norm[#] <= 2 d &];


      Question: Given these vectors, how can I construct the Wigner-Seitz cell?



      For example, one possibility is to construct the equations for all the planes



      planes = (x, y, z - (#/2)).# == 0 & /@ reciplattice


      (note there is a redundancy for the origin, which just gives True, this can be removed). Now the issue is going to be to rewrite each of these equations as an inequality such that the half-space defined by the inequality contains the origin. I don't think that would be too difficult, but not every one of the equations can be solved for any one of the coordinates, e.g. we cannot solve every equation for $z$, like



      Solve[#, z] & /@ planes


      Some of the equations will have to be solved for $x$ or $y$ before being turned into inequalities. I think I could find a brute force solution but I'm hoping there's something more elegant.



      Ultimately I'd like to obtain the inequalities that define the region so that I can visualize it with RegionPlot3D and use it to Select points from a mesh.










      share|improve this question











      $endgroup$




      I'm writing a code to generate the Wigner-Seitz cell of the reciprocal lattice for a given set of lattice translation vectors. For example, consider the Body Centered Cubic (BCC) lattice whose basis translation vectors are given by



      a1 = -1, 1, 1/2;
      a2 = 1, -1, 1/2;
      a3 = 1, 1, -1/2;


      The reciprocal basis vectors are then defined according to



      d = 2 Pi;
      v = a1.(a2[Cross]a3);
      b1 = d/v (a2[Cross]a3);
      b2 = d/v (a3[Cross]a1);
      b3 = d/v (a1[Cross]a2);


      The reciprocal lattice is then defined by the set of reciprocal lattice vectors, the set of all linear combinations of integer multiples of reciprocal basis vectors, i.e.



      $$vecG = n_1 vecb_1 + n_2 vecb_2 + n_3 vecb_3, qquad n_i in mathbbZ$$



      The Wigner-Seitz cell (in this case the First Brillouin Zone) is defined as the region containing the origin which is bounded by the perpendicular bisecting planes of the reciprocal lattice vectors. We generally can accomplish this by only considering the first, second, and maybe third closest reciprocal lattice points to the origin. In the case of BCC, for example, the following vectors will suffice:



      recipvecs = 
      Select[Flatten[
      Table[n1 b1 + n2 b2 + n3 b3, n1, -1, 1, n2, -1, 1, n3, -1, 1], 2],
      Norm[#] <= 2 d &];


      Question: Given these vectors, how can I construct the Wigner-Seitz cell?



      For example, one possibility is to construct the equations for all the planes



      planes = (x, y, z - (#/2)).# == 0 & /@ reciplattice


      (note there is a redundancy for the origin, which just gives True, this can be removed). Now the issue is going to be to rewrite each of these equations as an inequality such that the half-space defined by the inequality contains the origin. I don't think that would be too difficult, but not every one of the equations can be solved for any one of the coordinates, e.g. we cannot solve every equation for $z$, like



      Solve[#, z] & /@ planes


      Some of the equations will have to be solved for $x$ or $y$ before being turned into inequalities. I think I could find a brute force solution but I'm hoping there's something more elegant.



      Ultimately I'd like to obtain the inequalities that define the region so that I can visualize it with RegionPlot3D and use it to Select points from a mesh.







      list-manipulation equation-solving graphics programming






      share|improve this question















      share|improve this question













      share|improve this question




      share|improve this question








      edited 1 hour ago







      Kai

















      asked 4 hours ago









      KaiKai

      55719




      55719




















          3 Answers
          3






          active

          oldest

          votes


















          2












          $begingroup$

          Unfortunately, VoronoiMesh does not work in 3D. So we do it manually.



          the crystal lattice vectors:



          a1 = -1, 1, 1/2;
          a2 = 1, -1, 1/2;
          a3 = 1, 1, -1/2;


          the reciprocal lattice vectors: (Inverse is easier than using cross products, but ultimately the same thing)



          B = b1, b2, b3 = 2π*Inverse[Transpose[a1, a2, a3]];


          an inequality defining the perpendicular bisecting plane of a reciprocal lattice point v:



          pbp[0, 0, 0, r_] = True;
          pbp[v_, r_] := v.r/v.v <= 1/2


          make a list of such inequalities, And them, and simplify: (here you may have to go to larger s to get all the constraints, as you said)



          With[s = 1,
          WS[x_, y_, z_] = FullSimplify[
          And @@ Flatten[Table[pbp[n1,n2,n3.B, x,y,z], n1,-s,s, n2,-s,s, n3,-s,s]]]]



          -2 π <= y + z <= 2 π && z <= 2 π + x && x <= 2 π + z && y <= 2 π + x && x <= 2 π + y && -2 π <= x + z <= 2 π && z <= 2 π + y && y <= 2 π + z && -2 π <= x + y <= 2 π




          make a 3D plot of the Wigner-Seitz cell: (use more PlotPoints to make it prettier)



          With[t = 2π,
          RegionPlot3D[WS[x, y, z], x, -t, t, y, -t, t, z, -t, t]]


          enter image description here



          You can also check if a point is in the Wigner-Seitz cell or not:



          WS[0.1, 0.2, 0.3]
          (* True *)
          WS[3.1, 3.2, 0.3]
          (* False *)





          share|improve this answer











          $endgroup$




















            2












            $begingroup$

            It is really unfortunate that we don't have a 3D implementation of VoronoiMesh.



            Borrowing quite a lot from Roman, the following tries to compute the extremal points of the Wigner-Seitz cells and applies ConvexHullMesh to the result in order to obtain the precise polyhedron.



            a1 = -1, 1, 1/2;
            a2 = 1, -1, 1/2;
            a3 = 1, 1, -1/2;
            B = b1, b2, b3 = 2 π*Inverse[Transpose[a1, a2, a3]];
            pts = Flatten[Table[b1, b2, b3.n1, n2, n3, n1, -1, 1, n2, -1, 1, n3, -1, 1], 2];
            G = NearestNeighborGraph[pts, VertexCoordinates -> pts];
            neighbors = Rest[VertexOutComponent[G, 0, 0, 0, 1]];
            rhs = MapThread[Dot, neighbors, neighbors]/2;
            subsets = Subsets[Range[Length[neighbors]], 3];

            q = Module[A, x,
            Table[
            A = neighbors[[s]];
            If[Det[A] != 0,
            x = LinearSolve[A, rhs[[s]]];
            If[And @@ Thread[neighbors.x <= rhs], x, Nothing],
            Nothing
            ],
            s, subsets]
            ];
            R = ConvexHullMesh[q]


            enter image description here






            share|improve this answer









            $endgroup$




















              1












              $begingroup$

              The other answers are great and very enlightening, I had already found a brute force solution but I took elements of both @Henrik Schumacher and @Roman's answers to produce this nice minimal one for what I wanted. I think both of their answers are better in that they provide more functionality.



              d = 2 Pi;
              a1 = -1, 1, 1/2;
              a2 = 1, -1, 1/2;
              a3 = 1, 1, -1/2;
              b1, b2, b3 = d*Inverse[Transpose[a1, a2, a3]];
              reciplattice =
              Select[Flatten[
              Table[n1 b1 + n2 b2 + n3 b3, n1, -1, 1, n2, -1, 1, n3, -1, 1],
              2], 0 < Norm[#] <= 2 d &];
              region = And@@FullSimplify[(x, y, z - (#/2)).# <= 0 & /@ reciplattice]


              And plotting it with



              e = d + 0.1;
              fbz = RegionPlot3D[region, x, -e, e, y, -e, e, z, -e, e,
              PlotPoints -> 60]


              enter image description here






              share|improve this answer









              $endgroup$













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                3 Answers
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                active

                oldest

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                2












                $begingroup$

                Unfortunately, VoronoiMesh does not work in 3D. So we do it manually.



                the crystal lattice vectors:



                a1 = -1, 1, 1/2;
                a2 = 1, -1, 1/2;
                a3 = 1, 1, -1/2;


                the reciprocal lattice vectors: (Inverse is easier than using cross products, but ultimately the same thing)



                B = b1, b2, b3 = 2π*Inverse[Transpose[a1, a2, a3]];


                an inequality defining the perpendicular bisecting plane of a reciprocal lattice point v:



                pbp[0, 0, 0, r_] = True;
                pbp[v_, r_] := v.r/v.v <= 1/2


                make a list of such inequalities, And them, and simplify: (here you may have to go to larger s to get all the constraints, as you said)



                With[s = 1,
                WS[x_, y_, z_] = FullSimplify[
                And @@ Flatten[Table[pbp[n1,n2,n3.B, x,y,z], n1,-s,s, n2,-s,s, n3,-s,s]]]]



                -2 π <= y + z <= 2 π && z <= 2 π + x && x <= 2 π + z && y <= 2 π + x && x <= 2 π + y && -2 π <= x + z <= 2 π && z <= 2 π + y && y <= 2 π + z && -2 π <= x + y <= 2 π




                make a 3D plot of the Wigner-Seitz cell: (use more PlotPoints to make it prettier)



                With[t = 2π,
                RegionPlot3D[WS[x, y, z], x, -t, t, y, -t, t, z, -t, t]]


                enter image description here



                You can also check if a point is in the Wigner-Seitz cell or not:



                WS[0.1, 0.2, 0.3]
                (* True *)
                WS[3.1, 3.2, 0.3]
                (* False *)





                share|improve this answer











                $endgroup$

















                  2












                  $begingroup$

                  Unfortunately, VoronoiMesh does not work in 3D. So we do it manually.



                  the crystal lattice vectors:



                  a1 = -1, 1, 1/2;
                  a2 = 1, -1, 1/2;
                  a3 = 1, 1, -1/2;


                  the reciprocal lattice vectors: (Inverse is easier than using cross products, but ultimately the same thing)



                  B = b1, b2, b3 = 2π*Inverse[Transpose[a1, a2, a3]];


                  an inequality defining the perpendicular bisecting plane of a reciprocal lattice point v:



                  pbp[0, 0, 0, r_] = True;
                  pbp[v_, r_] := v.r/v.v <= 1/2


                  make a list of such inequalities, And them, and simplify: (here you may have to go to larger s to get all the constraints, as you said)



                  With[s = 1,
                  WS[x_, y_, z_] = FullSimplify[
                  And @@ Flatten[Table[pbp[n1,n2,n3.B, x,y,z], n1,-s,s, n2,-s,s, n3,-s,s]]]]



                  -2 π <= y + z <= 2 π && z <= 2 π + x && x <= 2 π + z && y <= 2 π + x && x <= 2 π + y && -2 π <= x + z <= 2 π && z <= 2 π + y && y <= 2 π + z && -2 π <= x + y <= 2 π




                  make a 3D plot of the Wigner-Seitz cell: (use more PlotPoints to make it prettier)



                  With[t = 2π,
                  RegionPlot3D[WS[x, y, z], x, -t, t, y, -t, t, z, -t, t]]


                  enter image description here



                  You can also check if a point is in the Wigner-Seitz cell or not:



                  WS[0.1, 0.2, 0.3]
                  (* True *)
                  WS[3.1, 3.2, 0.3]
                  (* False *)





                  share|improve this answer











                  $endgroup$















                    2












                    2








                    2





                    $begingroup$

                    Unfortunately, VoronoiMesh does not work in 3D. So we do it manually.



                    the crystal lattice vectors:



                    a1 = -1, 1, 1/2;
                    a2 = 1, -1, 1/2;
                    a3 = 1, 1, -1/2;


                    the reciprocal lattice vectors: (Inverse is easier than using cross products, but ultimately the same thing)



                    B = b1, b2, b3 = 2π*Inverse[Transpose[a1, a2, a3]];


                    an inequality defining the perpendicular bisecting plane of a reciprocal lattice point v:



                    pbp[0, 0, 0, r_] = True;
                    pbp[v_, r_] := v.r/v.v <= 1/2


                    make a list of such inequalities, And them, and simplify: (here you may have to go to larger s to get all the constraints, as you said)



                    With[s = 1,
                    WS[x_, y_, z_] = FullSimplify[
                    And @@ Flatten[Table[pbp[n1,n2,n3.B, x,y,z], n1,-s,s, n2,-s,s, n3,-s,s]]]]



                    -2 π <= y + z <= 2 π && z <= 2 π + x && x <= 2 π + z && y <= 2 π + x && x <= 2 π + y && -2 π <= x + z <= 2 π && z <= 2 π + y && y <= 2 π + z && -2 π <= x + y <= 2 π




                    make a 3D plot of the Wigner-Seitz cell: (use more PlotPoints to make it prettier)



                    With[t = 2π,
                    RegionPlot3D[WS[x, y, z], x, -t, t, y, -t, t, z, -t, t]]


                    enter image description here



                    You can also check if a point is in the Wigner-Seitz cell or not:



                    WS[0.1, 0.2, 0.3]
                    (* True *)
                    WS[3.1, 3.2, 0.3]
                    (* False *)





                    share|improve this answer











                    $endgroup$



                    Unfortunately, VoronoiMesh does not work in 3D. So we do it manually.



                    the crystal lattice vectors:



                    a1 = -1, 1, 1/2;
                    a2 = 1, -1, 1/2;
                    a3 = 1, 1, -1/2;


                    the reciprocal lattice vectors: (Inverse is easier than using cross products, but ultimately the same thing)



                    B = b1, b2, b3 = 2π*Inverse[Transpose[a1, a2, a3]];


                    an inequality defining the perpendicular bisecting plane of a reciprocal lattice point v:



                    pbp[0, 0, 0, r_] = True;
                    pbp[v_, r_] := v.r/v.v <= 1/2


                    make a list of such inequalities, And them, and simplify: (here you may have to go to larger s to get all the constraints, as you said)



                    With[s = 1,
                    WS[x_, y_, z_] = FullSimplify[
                    And @@ Flatten[Table[pbp[n1,n2,n3.B, x,y,z], n1,-s,s, n2,-s,s, n3,-s,s]]]]



                    -2 π <= y + z <= 2 π && z <= 2 π + x && x <= 2 π + z && y <= 2 π + x && x <= 2 π + y && -2 π <= x + z <= 2 π && z <= 2 π + y && y <= 2 π + z && -2 π <= x + y <= 2 π




                    make a 3D plot of the Wigner-Seitz cell: (use more PlotPoints to make it prettier)



                    With[t = 2π,
                    RegionPlot3D[WS[x, y, z], x, -t, t, y, -t, t, z, -t, t]]


                    enter image description here



                    You can also check if a point is in the Wigner-Seitz cell or not:



                    WS[0.1, 0.2, 0.3]
                    (* True *)
                    WS[3.1, 3.2, 0.3]
                    (* False *)






                    share|improve this answer














                    share|improve this answer



                    share|improve this answer








                    edited 3 hours ago

























                    answered 3 hours ago









                    RomanRoman

                    8,52511238




                    8,52511238





















                        2












                        $begingroup$

                        It is really unfortunate that we don't have a 3D implementation of VoronoiMesh.



                        Borrowing quite a lot from Roman, the following tries to compute the extremal points of the Wigner-Seitz cells and applies ConvexHullMesh to the result in order to obtain the precise polyhedron.



                        a1 = -1, 1, 1/2;
                        a2 = 1, -1, 1/2;
                        a3 = 1, 1, -1/2;
                        B = b1, b2, b3 = 2 π*Inverse[Transpose[a1, a2, a3]];
                        pts = Flatten[Table[b1, b2, b3.n1, n2, n3, n1, -1, 1, n2, -1, 1, n3, -1, 1], 2];
                        G = NearestNeighborGraph[pts, VertexCoordinates -> pts];
                        neighbors = Rest[VertexOutComponent[G, 0, 0, 0, 1]];
                        rhs = MapThread[Dot, neighbors, neighbors]/2;
                        subsets = Subsets[Range[Length[neighbors]], 3];

                        q = Module[A, x,
                        Table[
                        A = neighbors[[s]];
                        If[Det[A] != 0,
                        x = LinearSolve[A, rhs[[s]]];
                        If[And @@ Thread[neighbors.x <= rhs], x, Nothing],
                        Nothing
                        ],
                        s, subsets]
                        ];
                        R = ConvexHullMesh[q]


                        enter image description here






                        share|improve this answer









                        $endgroup$

















                          2












                          $begingroup$

                          It is really unfortunate that we don't have a 3D implementation of VoronoiMesh.



                          Borrowing quite a lot from Roman, the following tries to compute the extremal points of the Wigner-Seitz cells and applies ConvexHullMesh to the result in order to obtain the precise polyhedron.



                          a1 = -1, 1, 1/2;
                          a2 = 1, -1, 1/2;
                          a3 = 1, 1, -1/2;
                          B = b1, b2, b3 = 2 π*Inverse[Transpose[a1, a2, a3]];
                          pts = Flatten[Table[b1, b2, b3.n1, n2, n3, n1, -1, 1, n2, -1, 1, n3, -1, 1], 2];
                          G = NearestNeighborGraph[pts, VertexCoordinates -> pts];
                          neighbors = Rest[VertexOutComponent[G, 0, 0, 0, 1]];
                          rhs = MapThread[Dot, neighbors, neighbors]/2;
                          subsets = Subsets[Range[Length[neighbors]], 3];

                          q = Module[A, x,
                          Table[
                          A = neighbors[[s]];
                          If[Det[A] != 0,
                          x = LinearSolve[A, rhs[[s]]];
                          If[And @@ Thread[neighbors.x <= rhs], x, Nothing],
                          Nothing
                          ],
                          s, subsets]
                          ];
                          R = ConvexHullMesh[q]


                          enter image description here






                          share|improve this answer









                          $endgroup$















                            2












                            2








                            2





                            $begingroup$

                            It is really unfortunate that we don't have a 3D implementation of VoronoiMesh.



                            Borrowing quite a lot from Roman, the following tries to compute the extremal points of the Wigner-Seitz cells and applies ConvexHullMesh to the result in order to obtain the precise polyhedron.



                            a1 = -1, 1, 1/2;
                            a2 = 1, -1, 1/2;
                            a3 = 1, 1, -1/2;
                            B = b1, b2, b3 = 2 π*Inverse[Transpose[a1, a2, a3]];
                            pts = Flatten[Table[b1, b2, b3.n1, n2, n3, n1, -1, 1, n2, -1, 1, n3, -1, 1], 2];
                            G = NearestNeighborGraph[pts, VertexCoordinates -> pts];
                            neighbors = Rest[VertexOutComponent[G, 0, 0, 0, 1]];
                            rhs = MapThread[Dot, neighbors, neighbors]/2;
                            subsets = Subsets[Range[Length[neighbors]], 3];

                            q = Module[A, x,
                            Table[
                            A = neighbors[[s]];
                            If[Det[A] != 0,
                            x = LinearSolve[A, rhs[[s]]];
                            If[And @@ Thread[neighbors.x <= rhs], x, Nothing],
                            Nothing
                            ],
                            s, subsets]
                            ];
                            R = ConvexHullMesh[q]


                            enter image description here






                            share|improve this answer









                            $endgroup$



                            It is really unfortunate that we don't have a 3D implementation of VoronoiMesh.



                            Borrowing quite a lot from Roman, the following tries to compute the extremal points of the Wigner-Seitz cells and applies ConvexHullMesh to the result in order to obtain the precise polyhedron.



                            a1 = -1, 1, 1/2;
                            a2 = 1, -1, 1/2;
                            a3 = 1, 1, -1/2;
                            B = b1, b2, b3 = 2 π*Inverse[Transpose[a1, a2, a3]];
                            pts = Flatten[Table[b1, b2, b3.n1, n2, n3, n1, -1, 1, n2, -1, 1, n3, -1, 1], 2];
                            G = NearestNeighborGraph[pts, VertexCoordinates -> pts];
                            neighbors = Rest[VertexOutComponent[G, 0, 0, 0, 1]];
                            rhs = MapThread[Dot, neighbors, neighbors]/2;
                            subsets = Subsets[Range[Length[neighbors]], 3];

                            q = Module[A, x,
                            Table[
                            A = neighbors[[s]];
                            If[Det[A] != 0,
                            x = LinearSolve[A, rhs[[s]]];
                            If[And @@ Thread[neighbors.x <= rhs], x, Nothing],
                            Nothing
                            ],
                            s, subsets]
                            ];
                            R = ConvexHullMesh[q]


                            enter image description here







                            share|improve this answer












                            share|improve this answer



                            share|improve this answer










                            answered 2 hours ago









                            Henrik SchumacherHenrik Schumacher

                            62.5k586175




                            62.5k586175





















                                1












                                $begingroup$

                                The other answers are great and very enlightening, I had already found a brute force solution but I took elements of both @Henrik Schumacher and @Roman's answers to produce this nice minimal one for what I wanted. I think both of their answers are better in that they provide more functionality.



                                d = 2 Pi;
                                a1 = -1, 1, 1/2;
                                a2 = 1, -1, 1/2;
                                a3 = 1, 1, -1/2;
                                b1, b2, b3 = d*Inverse[Transpose[a1, a2, a3]];
                                reciplattice =
                                Select[Flatten[
                                Table[n1 b1 + n2 b2 + n3 b3, n1, -1, 1, n2, -1, 1, n3, -1, 1],
                                2], 0 < Norm[#] <= 2 d &];
                                region = And@@FullSimplify[(x, y, z - (#/2)).# <= 0 & /@ reciplattice]


                                And plotting it with



                                e = d + 0.1;
                                fbz = RegionPlot3D[region, x, -e, e, y, -e, e, z, -e, e,
                                PlotPoints -> 60]


                                enter image description here






                                share|improve this answer









                                $endgroup$

















                                  1












                                  $begingroup$

                                  The other answers are great and very enlightening, I had already found a brute force solution but I took elements of both @Henrik Schumacher and @Roman's answers to produce this nice minimal one for what I wanted. I think both of their answers are better in that they provide more functionality.



                                  d = 2 Pi;
                                  a1 = -1, 1, 1/2;
                                  a2 = 1, -1, 1/2;
                                  a3 = 1, 1, -1/2;
                                  b1, b2, b3 = d*Inverse[Transpose[a1, a2, a3]];
                                  reciplattice =
                                  Select[Flatten[
                                  Table[n1 b1 + n2 b2 + n3 b3, n1, -1, 1, n2, -1, 1, n3, -1, 1],
                                  2], 0 < Norm[#] <= 2 d &];
                                  region = And@@FullSimplify[(x, y, z - (#/2)).# <= 0 & /@ reciplattice]


                                  And plotting it with



                                  e = d + 0.1;
                                  fbz = RegionPlot3D[region, x, -e, e, y, -e, e, z, -e, e,
                                  PlotPoints -> 60]


                                  enter image description here






                                  share|improve this answer









                                  $endgroup$















                                    1












                                    1








                                    1





                                    $begingroup$

                                    The other answers are great and very enlightening, I had already found a brute force solution but I took elements of both @Henrik Schumacher and @Roman's answers to produce this nice minimal one for what I wanted. I think both of their answers are better in that they provide more functionality.



                                    d = 2 Pi;
                                    a1 = -1, 1, 1/2;
                                    a2 = 1, -1, 1/2;
                                    a3 = 1, 1, -1/2;
                                    b1, b2, b3 = d*Inverse[Transpose[a1, a2, a3]];
                                    reciplattice =
                                    Select[Flatten[
                                    Table[n1 b1 + n2 b2 + n3 b3, n1, -1, 1, n2, -1, 1, n3, -1, 1],
                                    2], 0 < Norm[#] <= 2 d &];
                                    region = And@@FullSimplify[(x, y, z - (#/2)).# <= 0 & /@ reciplattice]


                                    And plotting it with



                                    e = d + 0.1;
                                    fbz = RegionPlot3D[region, x, -e, e, y, -e, e, z, -e, e,
                                    PlotPoints -> 60]


                                    enter image description here






                                    share|improve this answer









                                    $endgroup$



                                    The other answers are great and very enlightening, I had already found a brute force solution but I took elements of both @Henrik Schumacher and @Roman's answers to produce this nice minimal one for what I wanted. I think both of their answers are better in that they provide more functionality.



                                    d = 2 Pi;
                                    a1 = -1, 1, 1/2;
                                    a2 = 1, -1, 1/2;
                                    a3 = 1, 1, -1/2;
                                    b1, b2, b3 = d*Inverse[Transpose[a1, a2, a3]];
                                    reciplattice =
                                    Select[Flatten[
                                    Table[n1 b1 + n2 b2 + n3 b3, n1, -1, 1, n2, -1, 1, n3, -1, 1],
                                    2], 0 < Norm[#] <= 2 d &];
                                    region = And@@FullSimplify[(x, y, z - (#/2)).# <= 0 & /@ reciplattice]


                                    And plotting it with



                                    e = d + 0.1;
                                    fbz = RegionPlot3D[region, x, -e, e, y, -e, e, z, -e, e,
                                    PlotPoints -> 60]


                                    enter image description here







                                    share|improve this answer












                                    share|improve this answer



                                    share|improve this answer










                                    answered 2 hours ago









                                    KaiKai

                                    55719




                                    55719



























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