├── Makefile
├── README.md
├── ewald.cpp
├── ewald.h
├── inputs
    ├── Al2O3.dat
    ├── Silica_beta_cristobalite.dat
    ├── TiO2_Rutile.dat
    └── ZnS_Sphalerite.dat
├── main
├── main.cpp
├── output
    ├── data
    │   ├── MadelungConstant_Al2O3.dat
    │   ├── MadelungConstant_ZnS.dat
    │   ├── MadelungConstant_rutile.dat
    │   └── MadelungConstant_silica.dat
    ├── gnuplot
    │   ├── Makefile
    │   ├── al2o3.gp
    │   ├── colorindex.ps
    │   ├── rutile.gp
    │   ├── silica.gp
    │   └── zns.gp
    └── graph
    │   ├── Al2O3_Corundum.png
    │   ├── ZnS.png
    │   ├── rutile.png
    │   └── silica.png
└── shellscript.sh


/Makefile:
--------------------------------------------------------------------------------
 1 | 
 2 | main:main.cpp ewald.cpp
 3 | 	g++ main.cpp ewald.cpp -o main 
 4 | 
 5 | clean:
 6 | 	rm -f main
 7 | 	rm -f output/data/*
 8 | 	rm -f output/graph/*
 9 | 
10 | 


--------------------------------------------------------------------------------
/README.md:
--------------------------------------------------------------------------------
 1 | # EwaldSummation
 2 | ##  Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems.  
 3 | Because the equation in Ewald summation program is complicated, it must be checked and verified. Here we do this by calculating the Madelung constant for the crystal structure of SiO2(beta-cristobalite)
 4 | , TiO2(rutile),  Al2O3 (corrundum) and ZnS(Sphalerite). If the Madeulng constant is correct, then the Ewald sum works correctly. The calculated Madelung constants for the crystal structures are shown in the below figures:
 5 | 
 6 | ## 1. Silica (Beta-cristobalite)
 7 | Madelung constant for silica (beta-cristobalite) = 2.22
 8 | ![alt tag](https://raw.githubusercontent.com/NaveenKaliannan/EwaldSummation/master/output/graph/silica.png)
 9 | 
10 | ## 2. TiO2 (Rutile)
11 | Madelung constant for TiO2 (Rutile) = 2.40
12 | ![alt tag](https://raw.githubusercontent.com/NaveenKaliannan/EwaldSummation/master/output/graph/rutile.png)
13 | 
14 | ## 3. ZnS (Sphalerite)
15 | Madelung constant for ZnS (Sphalerite) = 1.63
16 | ![alt tag](https://raw.githubusercontent.com/NaveenKaliannan/EwaldSummation/master/output/graph/ZnS.png)
17 | 
18 | ## 4. Al2O3 (corrundum)
19 | Madelung constant for Al2O3 (corrundum) = 4.17
20 | ![alt tag](https://raw.githubusercontent.com/NaveenKaliannan/EwaldSummation/master/output/graph/Al2O3_Corundum.png)
21 | 


--------------------------------------------------------------------------------
/ewald.cpp:
--------------------------------------------------------------------------------
  1 | #include "ewald.h"
  2 | #include<cmath>
  3 | #include<vector>
  4 | 
  5 | using namespace std;
  6 | 
  7 | const double Pi = 3.1415927;
  8 | 
  9 | // Computes the vector norm
 10 | double norm(double x,double y,double z)
 11 | {
 12 |   return sqrt(x*x+y*y+z*z);
 13 | }
 14 | 
 15 | // Computes the dot product of the two vector [x,y,z] and [xx yy zz]
 16 | double dp(double x,double y,double z,double xx,double yy,double zz)
 17 | {
 18 |   return x*xx+y*yy+z*zz;
 19 | }
 20 | 
 21 | // Computes the real and recriprocal summation in Ewald summation
 22 | double RealandReciprocalSpace(vector<double> const &r, double Lx, double Ly, double Lz, double kappa, int ds)
 23 | {
 24 |  double V = Lx * Ly * Lz;
 25 |  double u1 = 0.0, u2 = 0.0;
 26 |  double xx = 0, yy = 0, zz = 0;
 27 |  int acut = 50.0, gcut = 50.0;
 28 | 
 29 |   //Reciprocal space variable
 30 |   double g1, g2, g3, g_2, g_x, g_y, g_z;
 31 |   g1 = (2 * Pi / V) * (Ly * Lz);
 32 |   g2 = (2 * Pi / V) * (Lz * Lx);
 33 |   g3 = (2 * Pi / V) * (Lx * Ly);
 34 |   
 35 |   //Real space variable
 36 |   double a1 = 0, a2 = 0, a3 = 0, len = 0;
 37 |   for(unsigned int i = 0;i < r.size();i += 4)
 38 |     {
 39 |       for(unsigned int j = 0;j < r.size();j += 4)
 40 |         {
 41 |           xx = r[j+0] - r[i+0];
 42 |           yy = r[j+1] - r[i+1];
 43 |           zz = r[j+2] - r[i+2];
 44 |       
 45 |           for(int x = -ds;x <= ds;x++)
 46 |             {
 47 |               for(int y = -ds;y <= ds;y++)
 48 |                 {
 49 |                   for(int z = -ds;z <= ds;z++)
 50 |                     {  
 51 |                        //Reciprocal Space
 52 |                        g_x = g1*x;
 53 |                        g_y = g2*y;
 54 |                        g_z = g3*z;
 55 |                        if(norm(g_x,g_y,g_z) < gcut)
 56 |                        {
 57 |                          if(x==0&&y==0&&z==0){}
 58 |                          else
 59 |                          {
 60 |                            g_2 = dp(g_x,g_y,g_z,g_x,g_y,g_z);
 61 |                            u1 +=  (r[i+3] * r[j+3])*(1/g_2)*exp(-g_2/(4.0*kappa*kappa))*cos(dp(g_x,g_y,g_z,xx,yy,zz));
 62 |                          }
 63 |                        }
 64 | 
 65 |                        //Real Space
 66 |                        a1 = x * Lx + xx;
 67 |                        a2 = y * Ly + yy;
 68 |                        a3 = z * Lz + zz;
 69 |                        len = norm(a1,a2,a3); 
 70 |                        if(norm(x*Lx,y*Ly,z*Lz) < acut)
 71 |                        {
 72 |                          if( x==0 && y==0 && z==0)
 73 |                          {
 74 |                            if(i==j){}
 75 |                            else
 76 |                            { 
 77 |                              u2 +=  (r[i+3] * r[j+3]) * erfc(kappa*len)/len;
 78 |                            }
 79 |                          }
 80 |                          else
 81 |                          {
 82 |                            u2 += (r[i+3] * r[j+3]) * erfc(kappa*len)/len;
 83 |                          }
 84 |                          
 85 |                        }
 86 | 
 87 |                     }       
 88 |                 }
 89 |             }
 90 |         }
 91 |     }
 92 | 
 93 |   return (u1*4.0*Pi * 0.5/V) + (u2/2.0);
 94 | }
 95 | 
 96 | // Computes the point energy
 97 | double PointEnergy(vector<double> const &r)
 98 | {
 99 |   double u = 0;
100 |   for(unsigned int i = 0;i < r.size();i += 4)
101 |     { 
102 |       u = u - r[i+3]*r[i+3];
103 |     }
104 |   return u;
105 | }
106 | 
107 | // Computes the Dipole
108 | double Dipole(vector<double> const &r)
109 | {
110 |   double P = 0, P_x = 0,P_y = 0,P_z = 0;
111 |   for(unsigned int i = 0; i < r.size();i += 4)
112 |     {
113 |       P_x += r[i+0]*r[i+3];
114 |       P_y += r[i+1]*r[i+3];
115 |       P_z += r[i+2]*r[i+3];
116 |     }
117 |   return  norm(P_x,P_y,P_z);
118 | }
119 | 
120 | 


--------------------------------------------------------------------------------
/ewald.h:
--------------------------------------------------------------------------------
 1 | #ifndef EWALD_H
 2 | #define EWALD_H
 3 | #include<vector>
 4 | 
 5 | using namespace std;
 6 | 
 7 | double norm(double x,double y,double z);
 8 | 
 9 | double dp(double x,double y,double z,double xx,double yy,double zz);
10 | 
11 | double RealandReciprocalSpace(vector<double> const &r, double Lx, double Ly, double Lz, double kappa, int ds);
12 | 
13 | double PointEnergy(vector<double> const &r);
14 | 
15 | double Dipole(vector<double> const &r);
16 | 
17 | #endif
18 | 


--------------------------------------------------------------------------------
/inputs/Al2O3.dat:
--------------------------------------------------------------------------------
 1 | 1 1 1
 2 | 1.97245
 3 | 10
 4 | 4
 5 | 6 -4
 6 | 5.128 5.128 5.128
 7 | 0.35228    0.35228    0.35228  6
 8 | -0.35228   -0.35228   -0.35228 6
 9 | 0.14772    0.14772    0.14772  6
10 | -0.14772   -0.14772   -0.14772 6
11 | -0.0564    0.5564    0.2500   -4
12 | 0.0564    -0.5564    -0.2500  -4
13 | 0.5564    0.2500   -0.0564    -4
14 | -0.5564   -0.2500    0.0564   -4
15 | 0.2500   -0.0564    0.5564    -4
16 | -0.2500    0.0564   -0.5564   -4
17 | 
18 | 
19 | 
20 | Note: Only parameter that can be adjusted here is the first line the number of unit cell 
21 |       in each direction. Other parameters are fixed. Please dont change.
22 | /*------------------------------------*/
23 | 
24 | Modifiable:
25 | 
26 | 1 1 1 - Number of unit cell in each direction (1 1 1 means one unit cell, 1 1 2 - means 2 unit cell, 1 2 2 - means 4 unit cell)
27 | 
28 | 
29 | Constant:
30 | 
31 | 1.97245 is the nearest distance between alumuinum and oxygen (r0)
32 | 
33 | 
34 | 10 atoms (6 oxygen + 8 aluminium atoms)
35 | 
36 | 
37 | 4 Al groups
38 | 
39 | 
40 | aluminium atomic charge  = 3, oxygen atomic charge = -2
41 | 
42 | 
43 | size of the cell in angstrom in the 3 directions x, y z = 5.128 5.128 5.128
44 | 
45 | 
46 | position of the aluminium and oxygen atoms in the basic beta Al2O3 corrundum structure
47 | 0.35228    0.35228    0.35228  3
48 | -0.35228   -0.35228   -0.35228 3
49 | 0.14772    0.14772    0.14772  3
50 | -0.14772   -0.14772   -0.14772 3
51 | -0.0564    0.5564    0.2500   -2
52 | 0.0564    -0.5564    -0.2500  -2
53 | 0.5564    0.2500   -0.0564    -2
54 | -0.5564   -0.2500    0.0564   -2
55 | 0.2500   -0.0564    0.5564    -2
56 | -0.2500    0.0564   -0.5564   -2
57 | 
58 | 
59 | /*------------------------------------*/
60 | 


--------------------------------------------------------------------------------
/inputs/Silica_beta_cristobalite.dat:
--------------------------------------------------------------------------------
 1 | 1 1 1
 2 | 1.550
 3 | 24
 4 | 8
 5 | 4 -2
 6 | 7.16 7.16 7.16
 7 | 0.125000  0.125000  0.125000  -2.000000 
 8 | 0.125000  0.625000  0.625000  -2.000000 
 9 | 0.625000  0.625000  0.125000  -2.000000 
10 | 0.625000  0.125000  0.625000  -2.000000 
11 | 0.125000  0.375000  0.375000  -2.000000 
12 | 0.125000  0.875000  0.875000  -2.000000 
13 | 0.625000  0.875000  0.375000  -2.000000 
14 | 0.625000  0.375000  0.875000  -2.000000 
15 | 0.375000  0.125000  0.375000  -2.000000 
16 | 0.375000  0.625000  0.875000  -2.000000 
17 | 0.875000  0.625000  0.375000  -2.000000 
18 | 0.875000  0.125000  0.875000  -2.000000 
19 | 0.375000  0.875000  0.625000  -2.000000 
20 | 0.375000  0.375000  0.125000  -2.000000 
21 | 0.875000  0.375000  0.625000  -2.000000 
22 | 0.875000  0.875000  0.125000  -2.000000 
23 | 0.000000  0.000000  0.000000  4.000000 
24 | 0.000000  0.500000  0.500000  4.000000 
25 | 0.500000  0.500000  0.000000  4.000000 
26 | 0.500000  0.000000  0.500000  4.000000 
27 | 0.250000  0.250000  0.250000  4.000000 
28 | 0.250000  0.750000  0.750000  4.000000 
29 | 0.750000  0.750000  0.250000  4.000000 
30 | 0.750000  0.250000  0.750000  4.000000
31 | 
32 | 
33 | 
34 | Note: Only parameter that can be adjusted here is the first line the number of unit cell 
35 |       in each direction. Other parameters are fixed. Please dont change.
36 | /*------------------------------------*/
37 | 
38 | Modifiable:
39 | 
40 | 1 1 1 - Number of unit cell in each direction (1 1 1 means one unit cell, 1 1 2 - means 2 unit cell, 1 2 2 - means 4 unit cell)
41 | 
42 | 
43 | Constant:
44 | 
45 | 1.550 is the nearest distance between silicon and oxygen (r0) in silica
46 | 
47 | 
48 | 24 atoms (16 oxygen + 8 silicon atoms)
49 | 
50 | 
51 | 8 SiO_2 groups in basic beta-cristobalite structure
52 | 
53 | 
54 | silicon atomic charge  = 4, oxygen atomic charge = -2
55 | 
56 | 
57 | size of the cell in angstrom in the 3 directions x, y z = 7.16, 7.16, 7.16
58 | 
59 | 
60 | position of the silicon and oxygen atoms in the basic beta cristobalite structure
61 | 0.125000  0.125000  0.125000  -2.000000 
62 | 0.125000  0.625000  0.625000  -2.000000 
63 | 0.625000  0.625000  0.125000  -2.000000 
64 | 0.625000  0.125000  0.625000  -2.000000 
65 | 0.125000  0.375000  0.375000  -2.000000 
66 | 0.125000  0.875000  0.875000  -2.000000 
67 | 0.625000  0.875000  0.375000  -2.000000 
68 | 0.625000  0.375000  0.875000  -2.000000 
69 | 0.375000  0.125000  0.375000  -2.000000 
70 | 0.375000  0.625000  0.875000  -2.000000 
71 | 0.875000  0.625000  0.375000  -2.000000 
72 | 0.875000  0.125000  0.875000  -2.000000 
73 | 0.375000  0.875000  0.625000  -2.000000 
74 | 0.375000  0.375000  0.125000  -2.000000 
75 | 0.875000  0.375000  0.625000  -2.000000 
76 | 0.875000  0.875000  0.125000  -2.000000 
77 | 0.000000  0.000000  0.000000  4.000000 
78 | 0.000000  0.500000  0.500000  4.000000 
79 | 0.500000  0.500000  0.000000  4.000000 
80 | 0.500000  0.000000  0.500000  4.000000 
81 | 0.250000  0.250000  0.250000  4.000000 
82 | 0.250000  0.750000  0.750000  4.000000 
83 | 0.750000  0.750000  0.250000  4.000000 
84 | 0.750000  0.250000  0.750000  4.000000
85 |  
86 | 
87 | /*------------------------------------*/
88 | 


--------------------------------------------------------------------------------
/inputs/TiO2_Rutile.dat:
--------------------------------------------------------------------------------
 1 | 1 1 1
 2 | 1.94614
 3 | 6
 4 | 2
 5 | 4 -2
 6 | 4.59370 4.59370 2.9581
 7 | 0.3053 0.3053 0.0000 -2
 8 | 0.1947 0.8053 0.5000 -2
 9 | 0.6947 0.6947 0.0000 -2
10 | 0.8053 0.1947 0.5000 -2
11 | 0.0000 0.0000 0.0000 +4
12 | 0.5000 0.5000 0.5000 +4
13 | 
14 | 
15 | Note: Only parameter that can be adjusted here is the first line the number of unit cell 
16 |       in each direction. Other parameters are fixed. Please dont change.
17 | /*------------------------------------*/
18 | 
19 | Modifiable:
20 | 
21 | 1 1 1 - Number of unit cell in each direction (1 1 1 means one unit cell, 1 1 2 - means 2 unit cell, 1 2 2 - means 4 unit cell)
22 | 
23 | 
24 | Constant:
25 | 
26 | 1.94614 is the nearest distance between Ti and O (r0)
27 | 
28 | 
29 | 6 atoms (4 oxygen + 4 Ti atoms) in the basic rutile structure
30 | 
31 | 
32 | 2 TiO_2 groups in basic rutile structure
33 | 
34 | 
35 | Ti atomic charge  = 4, oxygen atomic charge = -2
36 | 
37 | 
38 | size of the cell in angstrom in the 3 directions x, y z = 4.59370 4.59370 2.9581
39 | 
40 | 
41 | position of the Ti and oxygen atoms in the basic rutile structure
42 | 0.3053 0.3053 0.0000 -2
43 | 0.1947 0.8053 0.5000 -2
44 | 0.6947 0.6947 0.0000 -2
45 | 0.8053 0.1947 0.5000 -2
46 | 0.0000 0.0000 0.0000 +4
47 | 0.5000 0.5000 0.5000 +4
48 | 
49 | 
50 | /*------------------------------------*/
51 | 
52 | 
53 | 


--------------------------------------------------------------------------------
/inputs/ZnS_Sphalerite.dat:
--------------------------------------------------------------------------------
 1 | 1 1 1
 2 | 2.347
 3 | 8
 4 | 2
 5 | 2 -2
 6 | 5.42 5.42 5.42
 7 | 0.00 0.00 0.00 -2
 8 | 0.00 0.50 0.50 -2
 9 | 0.50 0.50 0.00 -2
10 | 0.50 0.00 0.50 -2
11 | 0.25 0.25 0.25 +2
12 | 0.25 0.75 0.75 +2
13 | 0.75 0.75 0.25 +2
14 | 0.75 0.25 0.75 +2
15 | 
16 | 
17 | 
18 | Note: Only parameter that can be adjusted here is the first line the number of unit cell 
19 |       in each direction. Other parameters are fixed. Please dont change.
20 | /*------------------------------------*/
21 | 
22 | Modifiable:
23 | 
24 | 1 1 1 - Number of unit cell in each direction (1 1 1 means one unit cell, 1 1 2 - means 2 unit cell, 1 2 2 - means 4 unit cell)
25 | 
26 | 
27 | Constant:
28 | 
29 | 2.347 is the nearest distance between Zn and S
30 | 
31 | 
32 | 8 atoms (4 Zn + 4 S)
33 | 
34 | 
35 | 4 ZnS groups but 2 is taken because a small change is made in algorithm
36 | 
37 | 
38 | Zn atomic charge = +2, S atomic charge = -2
39 | 
40 | 
41 | size of the cell in angstrom in the 3 directions x, y z = 5.42 5.42 5.42
42 | 
43 | 
44 | position of the Zn and S atoms in the Sphalertie
45 | 0.00 0.00 0.00 -2
46 | 0.00 0.50 0.50 -2
47 | 0.50 0.50 0.00 -2
48 | 0.50 0.00 0.50 -2
49 | 0.25 0.25 0.25 +2
50 | 0.25 0.75 0.75 +2
51 | 0.75 0.75 0.25 +2
52 | 0.75 0.25 0.75 +2 
53 | 
54 | /*------------------------------------*/
55 | 


--------------------------------------------------------------------------------
/main:
--------------------------------------------------------------------------------
https://raw.githubusercontent.com/NaveenKaliannan/EwaldSummation/0729b27fa56395591dff2904fde9a2396a664edd/main


--------------------------------------------------------------------------------
/main.cpp:
--------------------------------------------------------------------------------
 1 | 
 2 | // main.cpp computes the Madelung constant for the given crystal structure
 3 | // of the material. The output can be seen in the output/graph folder
 4 | 
 5 | #include<iostream>
 6 | #include<cmath>
 7 | #include<fstream>
 8 | #include<vector>
 9 | #include "ewald.h"
10 | 
11 | 
12 | using namespace std;
13 | 
14 | const double Pi = 3.1415927;
15 | 
16 | // Main implementation
17 | int main(int argc, char* argv[])
18 | {
19 |   // Number of unit cell in x, y and z direction - nx ny nz   
20 |   unsigned int nx = 0, ny = 0, nz = 0;
21 |   // Closest distance between a pair atoms - r0
22 |   double r0 = 0;
23 |   // Number of atoms in the unit cell - N
24 |   unsigned int N = 0;
25 |   // Number of groups - per
26 |   unsigned int per = 0;
27 |   // Length of the basic unit cell - Lx Ly Lz
28 |   double Lx = 0, Ly = 0, Lz = 0, V;
29 |   // Charges of the system - q1 q2
30 |   double q1 = 0 , q2 = 0 ;
31 |   ifstream infile(argv[1]);
32 |   infile >> nx >> ny >> nz ;
33 |   infile >> r0 ;
34 |   infile >> N ;
35 |   infile >> per ;
36 |   per *= nx * ny * nz;
37 |   vector<double> r(N*4*nx*ny*nz);
38 |   infile >> q1 >> q2 ;
39 |   infile >> Lx >> Ly >> Lz;
40 | 
41 |   for(unsigned int i = 0; i < (N*4); i += 4)
42 |     {
43 |       infile >> r[i+0] >> r[i+1] >> r[i+2] >> r[i+3];
44 |       r[i+0] *= Lx;  r[i+1] *= Ly; r[i+2] *= Lz; 
45 |     }
46 |   infile.close();
47 |   infile.clear();
48 | 
49 |   // replicates the unit cell
50 |   unsigned int i = 0;
51 |   for(unsigned int x = 0; x < nx; ++x)
52 |     {
53 |       for(unsigned int y = 0; y < ny; ++y)
54 |         {
55 |           for(unsigned int z = 0; z < nz; ++z)
56 |             {
57 |               for(unsigned int j = 0;j < (N*4); j += 4)
58 |                 {
59 |                   r[i+0] = Lx * x + r[j+0];
60 |                   r[i+1] = Ly * y + r[j+1];
61 |                   r[i+2] = Lz * z + r[j+2];
62 |                   r[i+3] = r[j+3];
63 |                   //cout << i << " " <<  r[i+0] << " " << r[i+1] << " " << r[i+2] <<" " << r[i+3] << endl;
64 |                   i += 4;
65 |                 }
66 |             }
67 |         }
68 |     }
69 |   
70 |   Lx *= nx;
71 |   Ly *= ny;
72 |   Lz *= nz;
73 |   V = Lx * Ly * Lz;
74 | 
75 |   double U1 = 0, U2 = 0, U3 = 0;
76 |   ofstream outfile (argv[2]);
77 |   for(double k = 0.01;k < 5;k += 0.05)
78 |     {
79 |       U1 = RealandReciprocalSpace(r, Lx, Ly, Lz, k, 2);
80 |       U2 = k * PointEnergy(r) / sqrt(Pi);
81 |       U3 =  2 * Pi * pow(Dipole(r),2) / (3 * V);
82 |       outfile << k << " " << ( U1 + U2 ) * r0 / (-8.0 * per) << "\n" ;
83 |     }
84 |   outfile.close();
85 |   outfile.clear();
86 |   
87 |   return 0;
88 | }
89 | 


--------------------------------------------------------------------------------
/output/data/MadelungConstant_Al2O3.dat:
--------------------------------------------------------------------------------
  1 | 0.01 4.13832
  2 | 0.06 4.14475
  3 | 0.11 4.15768
  4 | 0.16 4.15223
  5 | 0.21 4.14797
  6 | 0.26 4.14707
  7 | 0.31 4.14698
  8 | 0.36 4.14697
  9 | 0.41 4.14697
 10 | 0.46 4.14697
 11 | 0.51 4.14697
 12 | 0.56 4.14698
 13 | 0.61 4.14702
 14 | 0.66 4.14719
 15 | 0.71 4.14774
 16 | 0.76 4.14915
 17 | 0.81 4.15221
 18 | 0.86 4.15802
 19 | 0.91 4.16795
 20 | 0.96 4.18357
 21 | 1.01 4.20648
 22 | 1.06 4.23824
 23 | 1.11 4.28025
 24 | 1.16 4.33368
 25 | 1.21 4.39945
 26 | 1.26 4.47823
 27 | 1.31 4.57041
 28 | 1.36 4.67621
 29 | 1.41 4.79563
 30 | 1.46 4.92853
 31 | 1.51 5.07465
 32 | 1.56 5.23364
 33 | 1.61 5.40509
 34 | 1.66 5.58854
 35 | 1.71 5.7835
 36 | 1.76 5.98946
 37 | 1.81 6.20592
 38 | 1.86 6.43237
 39 | 1.91 6.66831
 40 | 1.96 6.91325
 41 | 2.01 7.16671
 42 | 2.06 7.42824
 43 | 2.11 7.69741
 44 | 2.16 7.9738
 45 | 2.21 8.257
 46 | 2.26 8.54665
 47 | 2.31 8.84239
 48 | 2.36 9.14387
 49 | 2.41 9.45079
 50 | 2.46 9.76284
 51 | 2.51 10.0797
 52 | 2.56 10.4012
 53 | 2.61 10.727
 54 | 2.66 11.0569
 55 | 2.71 11.3906
 56 | 2.76 11.7281
 57 | 2.81 12.069
 58 | 2.86 12.4131
 59 | 2.91 12.7604
 60 | 2.96 13.1106
 61 | 3.01 13.4636
 62 | 3.06 13.8193
 63 | 3.11 14.1774
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 68 | 3.36 16.0017
 69 | 3.41 16.3725
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 73 | 3.61 17.8724
 74 | 3.66 18.2512
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 76 | 3.76 19.0128
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 81 | 4.01 20.9381
 82 | 4.06 21.3263
 83 | 4.11 21.7155
 84 | 4.16 22.1057
 85 | 4.21 22.4967
 86 | 4.26 22.8886
 87 | 4.31 23.2812
 88 | 4.36 23.6747
 89 | 4.41 24.0689
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 92 | 4.56 25.2556
 93 | 4.61 25.6525
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 95 | 4.71 26.4481
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 97 | 4.81 27.246
 98 | 4.86 27.6457
 99 | 4.91 28.0459
100 | 4.96 28.4466
101 | 


--------------------------------------------------------------------------------
/output/data/MadelungConstant_ZnS.dat:
--------------------------------------------------------------------------------
  1 | 0.01 0.961961
  2 | 0.06 1.24279
  3 | 0.11 1.56283
  4 | 0.16 1.6319
  5 | 0.21 1.63785
  6 | 0.26 1.6381
  7 | 0.31 1.6381
  8 | 0.36 1.6381
  9 | 0.41 1.6381
 10 | 0.46 1.6381
 11 | 0.51 1.63811
 12 | 0.56 1.63811
 13 | 0.61 1.63816
 14 | 0.66 1.63835
 15 | 0.71 1.6389
 16 | 0.76 1.64013
 17 | 0.81 1.6425
 18 | 0.86 1.64651
 19 | 0.91 1.6527
 20 | 0.96 1.66154
 21 | 1.01 1.67349
 22 | 1.06 1.68892
 23 | 1.11 1.70813
 24 | 1.16 1.73134
 25 | 1.21 1.75869
 26 | 1.26 1.79028
 27 | 1.31 1.82612
 28 | 1.36 1.8662
 29 | 1.41 1.91046
 30 | 1.46 1.9588
 31 | 1.51 2.01111
 32 | 1.56 2.06725
 33 | 1.61 2.12709
 34 | 1.66 2.19048
 35 | 1.71 2.25725
 36 | 1.76 2.32725
 37 | 1.81 2.40034
 38 | 1.86 2.47634
 39 | 1.91 2.55513
 40 | 1.96 2.63655
 41 | 2.01 2.72046
 42 | 2.06 2.80673
 43 | 2.11 2.89524
 44 | 2.16 2.98586
 45 | 2.21 3.07848
 46 | 2.26 3.17298
 47 | 2.31 3.26927
 48 | 2.36 3.36725
 49 | 2.41 3.46682
 50 | 2.46 3.5679
 51 | 2.51 3.6704
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 74 | 3.66 6.28889
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101 | 


--------------------------------------------------------------------------------
/output/data/MadelungConstant_rutile.dat:
--------------------------------------------------------------------------------
  1 | 0.01 1.86374
  2 | 0.06 2.00222
  3 | 0.11 2.25534
  4 | 0.16 2.36364
  5 | 0.21 2.38364
  6 | 0.26 2.38571
  7 | 0.31 2.38587
  8 | 0.36 2.38591
  9 | 0.41 2.38592
 10 | 0.46 2.38592
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 12 | 0.56 2.38592
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 15 | 0.71 2.38597
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 17 | 0.81 2.38641
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 19 | 0.91 2.38827
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 21 | 1.01 2.39347
 22 | 1.06 2.39811
 23 | 1.11 2.40461
 24 | 1.16 2.41332
 25 | 1.21 2.4246
 26 | 1.26 2.43877
 27 | 1.31 2.45615
 28 | 1.36 2.47697
 29 | 1.41 2.50146
 30 | 1.46 2.52977
 31 | 1.51 2.56204
 32 | 1.56 2.59834
 33 | 1.61 2.63873
 34 | 1.66 2.68322
 35 | 1.71 2.73179
 36 | 1.76 2.78441
 37 | 1.81 2.84102
 38 | 1.86 2.90155
 39 | 1.91 2.96592
 40 | 1.96 3.03402
 41 | 2.01 3.10576
 42 | 2.06 3.18103
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 47 | 2.31 3.60631
 48 | 2.36 3.70035
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 51 | 2.51 3.99839
 52 | 2.56 4.10269
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 82 | 4.06 7.97011
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 85 | 4.21 8.40558
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 97 | 4.81 10.1937
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100 | 4.96 10.65
101 | 


--------------------------------------------------------------------------------
/output/data/MadelungConstant_silica.dat:
--------------------------------------------------------------------------------
  1 | 0.01 1.88992
  2 | 0.06 2.10748
  3 | 0.11 2.2187
  4 | 0.16 2.22625
  5 | 0.21 2.22642
  6 | 0.26 2.22642
  7 | 0.31 2.22642
  8 | 0.36 2.22642
  9 | 0.41 2.22643
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 16 | 0.76 2.27558
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 27 | 1.31 2.97536
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 32 | 1.56 3.46404
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 98 | 4.86 11.5806
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100 | 4.96 11.8396
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--------------------------------------------------------------------------------
/output/gnuplot/Makefile:
--------------------------------------------------------------------------------
 1 | all: zns silica rutile al2o3
 2 | 
 3 | al2o3:al2o3.gp
 4 | 	gnuplot al2o3.gp
 5 | 
 6 | zns:zns.gp
 7 | 	gnuplot zns.gp
 8 | 
 9 | silica:silica.gp
10 | 	gnuplot silica.gp
11 | 
12 | rutile:rutile.gp
13 | 	gnuplot rutile.gp
14 | 


--------------------------------------------------------------------------------
/output/gnuplot/al2o3.gp:
--------------------------------------------------------------------------------
https://raw.githubusercontent.com/NaveenKaliannan/EwaldSummation/0729b27fa56395591dff2904fde9a2396a664edd/output/gnuplot/al2o3.gp


--------------------------------------------------------------------------------
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 235 | 	2 copy vpt Square fill Bsquare} bind def
 236 | /S14 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill
 237 | 	2 copy exch vpt sub exch vpt Square fill Bsquare} bind def
 238 | /S15 {BL [] 0 setdash 2 copy Bsquare fill Bsquare} bind def
 239 | /D0 {gsave translate 45 rotate 0 0 S0 stroke grestore} bind def
 240 | /D1 {gsave translate 45 rotate 0 0 S1 stroke grestore} bind def
 241 | /D2 {gsave translate 45 rotate 0 0 S2 stroke grestore} bind def
 242 | /D3 {gsave translate 45 rotate 0 0 S3 stroke grestore} bind def
 243 | /D4 {gsave translate 45 rotate 0 0 S4 stroke grestore} bind def
 244 | /D5 {gsave translate 45 rotate 0 0 S5 stroke grestore} bind def
 245 | /D6 {gsave translate 45 rotate 0 0 S6 stroke grestore} bind def
 246 | /D7 {gsave translate 45 rotate 0 0 S7 stroke grestore} bind def
 247 | /D8 {gsave translate 45 rotate 0 0 S8 stroke grestore} bind def
 248 | /D9 {gsave translate 45 rotate 0 0 S9 stroke grestore} bind def
 249 | /D10 {gsave translate 45 rotate 0 0 S10 stroke grestore} bind def
 250 | /D11 {gsave translate 45 rotate 0 0 S11 stroke grestore} bind def
 251 | /D12 {gsave translate 45 rotate 0 0 S12 stroke grestore} bind def
 252 | /D13 {gsave translate 45 rotate 0 0 S13 stroke grestore} bind def
 253 | /D14 {gsave translate 45 rotate 0 0 S14 stroke grestore} bind def
 254 | /D15 {gsave translate 45 rotate 0 0 S15 stroke grestore} bind def
 255 | /DiaE {stroke [] 0 setdash vpt add M
 256 |   hpt neg vpt neg V hpt vpt neg V
 257 |   hpt vpt V hpt neg vpt V closepath stroke} def
 258 | /BoxE {stroke [] 0 setdash exch hpt sub exch vpt add M
 259 |   0 vpt2 neg V hpt2 0 V 0 vpt2 V
 260 |   hpt2 neg 0 V closepath stroke} def
 261 | /TriUE {stroke [] 0 setdash vpt 1.12 mul add M
 262 |   hpt neg vpt -1.62 mul V
 263 |   hpt 2 mul 0 V
 264 |   hpt neg vpt 1.62 mul V closepath stroke} def
 265 | /TriDE {stroke [] 0 setdash vpt 1.12 mul sub M
 266 |   hpt neg vpt 1.62 mul V
 267 |   hpt 2 mul 0 V
 268 |   hpt neg vpt -1.62 mul V closepath stroke} def
 269 | /PentE {stroke [] 0 setdash gsave
 270 |   translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
 271 |   closepath stroke grestore} def
 272 | /CircE {stroke [] 0 setdash 
 273 |   hpt 0 360 arc stroke} def
 274 | /Opaque {gsave closepath 1 setgray fill grestore 0 setgray closepath} def
 275 | /DiaW {stroke [] 0 setdash vpt add M
 276 |   hpt neg vpt neg V hpt vpt neg V
 277 |   hpt vpt V hpt neg vpt V Opaque stroke} def
 278 | /BoxW {stroke [] 0 setdash exch hpt sub exch vpt add M
 279 |   0 vpt2 neg V hpt2 0 V 0 vpt2 V
 280 |   hpt2 neg 0 V Opaque stroke} def
 281 | /TriUW {stroke [] 0 setdash vpt 1.12 mul add M
 282 |   hpt neg vpt -1.62 mul V
 283 |   hpt 2 mul 0 V
 284 |   hpt neg vpt 1.62 mul V Opaque stroke} def
 285 | /TriDW {stroke [] 0 setdash vpt 1.12 mul sub M
 286 |   hpt neg vpt 1.62 mul V
 287 |   hpt 2 mul 0 V
 288 |   hpt neg vpt -1.62 mul V Opaque stroke} def
 289 | /PentW {stroke [] 0 setdash gsave
 290 |   translate 0 hpt M 4 {72 rotate 0 hpt L} repeat
 291 |   Opaque stroke grestore} def
 292 | /CircW {stroke [] 0 setdash 
 293 |   hpt 0 360 arc Opaque stroke} def
 294 | /BoxFill {gsave Rec 1 setgray fill grestore} def
 295 | /Density {
 296 |   /Fillden exch def
 297 |   currentrgbcolor
 298 |   /ColB exch def /ColG exch def /ColR exch def
 299 |   /ColR ColR Fillden mul Fillden sub 1 add def
 300 |   /ColG ColG Fillden mul Fillden sub 1 add def
 301 |   /ColB ColB Fillden mul Fillden sub 1 add def
 302 |   ColR ColG ColB setrgbcolor} def
 303 | /BoxColFill {gsave Rec PolyFill} def
 304 | /PolyFill {gsave Density fill grestore grestore} def
 305 | /h {rlineto rlineto rlineto gsave closepath fill grestore} bind def
 306 | %
 307 | % PostScript Level 1 Pattern Fill routine for rectangles
 308 | % Usage: x y w h s a XX PatternFill
 309 | %	x,y = lower left corner of box to be filled
 310 | %	w,h = width and height of box
 311 | %	  a = angle in degrees between lines and x-axis
 312 | %	 XX = 0/1 for no/yes cross-hatch
 313 | %
 314 | /PatternFill {gsave /PFa [ 9 2 roll ] def
 315 |   PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate
 316 |   PFa 2 get -2 div PFa 3 get -2 div PFa 2 get PFa 3 get Rec
 317 |   TransparentPatterns {} {gsave 1 setgray fill grestore} ifelse
 318 |   clip
 319 |   currentlinewidth 0.5 mul setlinewidth
 320 |   /PFs PFa 2 get dup mul PFa 3 get dup mul add sqrt def
 321 |   0 0 M PFa 5 get rotate PFs -2 div dup translate
 322 |   0 1 PFs PFa 4 get div 1 add floor cvi
 323 | 	{PFa 4 get mul 0 M 0 PFs V} for
 324 |   0 PFa 6 get ne {
 325 | 	0 1 PFs PFa 4 get div 1 add floor cvi
 326 | 	{PFa 4 get mul 0 2 1 roll M PFs 0 V} for
 327 |  } if
 328 |   stroke grestore} def
 329 | %
 330 | /languagelevel where
 331 |  {pop languagelevel} {1} ifelse
 332 |  2 lt
 333 | 	{/InterpretLevel1 true def}
 334 | 	{/InterpretLevel1 Level1 def}
 335 |  ifelse
 336 | %
 337 | % PostScript level 2 pattern fill definitions
 338 | %
 339 | /Level2PatternFill {
 340 | /Tile8x8 {/PaintType 2 /PatternType 1 /TilingType 1 /BBox [0 0 8 8] /XStep 8 /YStep 8}
 341 | 	bind def
 342 | /KeepColor {currentrgbcolor [/Pattern /DeviceRGB] setcolorspace} bind def
 343 | << Tile8x8
 344 |  /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke} 
 345 | >> matrix makepattern
 346 | /Pat1 exch def
 347 | << Tile8x8
 348 |  /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke
 349 | 	0 4 M 4 8 L 8 4 L 4 0 L 0 4 L stroke}
 350 | >> matrix makepattern
 351 | /Pat2 exch def
 352 | << Tile8x8
 353 |  /PaintProc {0.5 setlinewidth pop 0 0 M 0 8 L
 354 | 	8 8 L 8 0 L 0 0 L fill}
 355 | >> matrix makepattern
 356 | /Pat3 exch def
 357 | << Tile8x8
 358 |  /PaintProc {0.5 setlinewidth pop -4 8 M 8 -4 L
 359 | 	0 12 M 12 0 L stroke}
 360 | >> matrix makepattern
 361 | /Pat4 exch def
 362 | << Tile8x8
 363 |  /PaintProc {0.5 setlinewidth pop -4 0 M 8 12 L
 364 | 	0 -4 M 12 8 L stroke}
 365 | >> matrix makepattern
 366 | /Pat5 exch def
 367 | << Tile8x8
 368 |  /PaintProc {0.5 setlinewidth pop -2 8 M 4 -4 L
 369 | 	0 12 M 8 -4 L 4 12 M 10 0 L stroke}
 370 | >> matrix makepattern
 371 | /Pat6 exch def
 372 | << Tile8x8
 373 |  /PaintProc {0.5 setlinewidth pop -2 0 M 4 12 L
 374 | 	0 -4 M 8 12 L 4 -4 M 10 8 L stroke}
 375 | >> matrix makepattern
 376 | /Pat7 exch def
 377 | << Tile8x8
 378 |  /PaintProc {0.5 setlinewidth pop 8 -2 M -4 4 L
 379 | 	12 0 M -4 8 L 12 4 M 0 10 L stroke}
 380 | >> matrix makepattern
 381 | /Pat8 exch def
 382 | << Tile8x8
 383 |  /PaintProc {0.5 setlinewidth pop 0 -2 M 12 4 L
 384 | 	-4 0 M 12 8 L -4 4 M 8 10 L stroke}
 385 | >> matrix makepattern
 386 | /Pat9 exch def
 387 | /Pattern1 {PatternBgnd KeepColor Pat1 setpattern} bind def
 388 | /Pattern2 {PatternBgnd KeepColor Pat2 setpattern} bind def
 389 | /Pattern3 {PatternBgnd KeepColor Pat3 setpattern} bind def
 390 | /Pattern4 {PatternBgnd KeepColor Landscape {Pat5} {Pat4} ifelse setpattern} bind def
 391 | /Pattern5 {PatternBgnd KeepColor Landscape {Pat4} {Pat5} ifelse setpattern} bind def
 392 | /Pattern6 {PatternBgnd KeepColor Landscape {Pat9} {Pat6} ifelse setpattern} bind def
 393 | /Pattern7 {PatternBgnd KeepColor Landscape {Pat8} {Pat7} ifelse setpattern} bind def
 394 | } def
 395 | %
 396 | %
 397 | %End of PostScript Level 2 code
 398 | %
 399 | /PatternBgnd {
 400 |   TransparentPatterns {} {gsave 1 setgray fill grestore} ifelse
 401 | } def
 402 | %
 403 | % Substitute for Level 2 pattern fill codes with
 404 | % grayscale if Level 2 support is not selected.
 405 | %
 406 | /Level1PatternFill {
 407 | /Pattern1 {0.250 Density} bind def
 408 | /Pattern2 {0.500 Density} bind def
 409 | /Pattern3 {0.750 Density} bind def
 410 | /Pattern4 {0.125 Density} bind def
 411 | /Pattern5 {0.375 Density} bind def
 412 | /Pattern6 {0.625 Density} bind def
 413 | /Pattern7 {0.875 Density} bind def
 414 | } def
 415 | %
 416 | % Now test for support of Level 2 code
 417 | %
 418 | Level1 {Level1PatternFill} {Level2PatternFill} ifelse
 419 | %
 420 | /Symbol-Oblique /Symbol findfont [1 0 .167 1 0 0] makefont
 421 | dup length dict begin {1 index /FID eq {pop pop} {def} ifelse} forall
 422 | currentdict end definefont pop
 423 | /MFshow {
 424 |    { dup 5 get 3 ge
 425 |      { 5 get 3 eq {gsave} {grestore} ifelse }
 426 |      {dup dup 0 get findfont exch 1 get scalefont setfont
 427 |      [ currentpoint ] exch dup 2 get 0 exch R dup 5 get 2 ne {dup dup 6
 428 |      get exch 4 get {Gshow} {stringwidth pop 0 R} ifelse }if dup 5 get 0 eq
 429 |      {dup 3 get {2 get neg 0 exch R pop} {pop aload pop M} ifelse} {dup 5
 430 |      get 1 eq {dup 2 get exch dup 3 get exch 6 get stringwidth pop -2 div
 431 |      dup 0 R} {dup 6 get stringwidth pop -2 div 0 R 6 get
 432 |      show 2 index {aload pop M neg 3 -1 roll neg R pop pop} {pop pop pop
 433 |      pop aload pop M} ifelse }ifelse }ifelse }
 434 |      ifelse }
 435 |    forall} def
 436 | /Gswidth {dup type /stringtype eq {stringwidth} {pop (n) stringwidth} ifelse} def
 437 | /MFwidth {0 exch { dup 5 get 3 ge { 5 get 3 eq { 0 } { pop } ifelse }
 438 |  {dup 3 get{dup dup 0 get findfont exch 1 get scalefont setfont
 439 |      6 get Gswidth pop add} {pop} ifelse} ifelse} forall} def
 440 | /MLshow { currentpoint stroke M
 441 |   0 exch R
 442 |   Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def
 443 | /MRshow { currentpoint stroke M
 444 |   exch dup MFwidth neg 3 -1 roll R
 445 |   Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def
 446 | /MCshow { currentpoint stroke M
 447 |   exch dup MFwidth -2 div 3 -1 roll R
 448 |   Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def
 449 | /XYsave    { [( ) 1 2 true false 3 ()] } bind def
 450 | /XYrestore { [( ) 1 2 true false 4 ()] } bind def
 451 | Level1 SuppressPDFMark or 
 452 | {} {
 453 | /SDict 10 dict def
 454 | systemdict /pdfmark known not {
 455 |   userdict /pdfmark systemdict /cleartomark get put
 456 | } if
 457 | SDict begin [
 458 |   /Title (colorindex.ps)
 459 |   /Subject (gnuplot plot)
 460 |   /Creator (gnuplot 4.6 patchlevel 1)
 461 |   /Author (m1327103)
 462 | %  /Producer (gnuplot)
 463 | %  /Keywords ()
 464 |   /CreationDate (Wed Feb  1 22:58:49 2017)
 465 |   /DOCINFO pdfmark
 466 | end
 467 | } ifelse
 468 | end
 469 | %%EndProlog
 470 | %%Page: 1 1
 471 | gnudict begin
 472 | gsave
 473 | doclip
 474 | 50 50 translate
 475 | 0.050 0.050 scale
 476 | 0 setgray
 477 | newpath
 478 | (Helvetica) findfont 140 scalefont setfont
 479 | BackgroundColor 0 lt 3 1 roll 0 lt exch 0 lt or or not {BackgroundColor C 1.000 0 0 7200.00 5040.00 BoxColFill} if
 480 | 4.000 UL
 481 | LTb
 482 | 1.000 UL
 483 | LTa
 484 | 1368 280 M
 485 | 5579 0 V
 486 | stroke
 487 | 4.000 UL
 488 | LTb
 489 | 1368 280 M
 490 | 63 0 V
 491 | 5516 0 R
 492 | -63 0 V
 493 | stroke
 494 | 1284 280 M
 495 | [ [(Helvetica) 140.0 0.0 true true 0 ( 0)]
 496 | ] -46.7 MRshow
 497 | 4.000 UL
 498 | LTb
 499 | 1.000 UL
 500 | LTa
 501 | 1368 1045 M
 502 | 5579 0 V
 503 | stroke
 504 | 4.000 UL
 505 | LTb
 506 | 1368 1045 M
 507 | 63 0 V
 508 | 5516 0 R
 509 | -63 0 V
 510 | stroke
 511 | 1284 1045 M
 512 | [ [(Helvetica) 140.0 0.0 true true 0 ( 5)]
 513 | ] -46.7 MRshow
 514 | 4.000 UL
 515 | LTb
 516 | 1.000 UL
 517 | LTa
 518 | 1368 1810 M
 519 | 5579 0 V
 520 | stroke
 521 | 4.000 UL
 522 | LTb
 523 | 1368 1810 M
 524 | 63 0 V
 525 | 5516 0 R
 526 | -63 0 V
 527 | stroke
 528 | 1284 1810 M
 529 | [ [(Helvetica) 140.0 0.0 true true 0 ( 10)]
 530 | ] -46.7 MRshow
 531 | 4.000 UL
 532 | LTb
 533 | 1.000 UL
 534 | LTa
 535 | 1368 2576 M
 536 | 5579 0 V
 537 | stroke
 538 | 4.000 UL
 539 | LTb
 540 | 1368 2576 M
 541 | 63 0 V
 542 | 5516 0 R
 543 | -63 0 V
 544 | stroke
 545 | 1284 2576 M
 546 | [ [(Helvetica) 140.0 0.0 true true 0 ( 15)]
 547 | ] -46.7 MRshow
 548 | 4.000 UL
 549 | LTb
 550 | 1.000 UL
 551 | LTa
 552 | 1368 3341 M
 553 | 5579 0 V
 554 | stroke
 555 | 4.000 UL
 556 | LTb
 557 | 1368 3341 M
 558 | 63 0 V
 559 | 5516 0 R
 560 | -63 0 V
 561 | stroke
 562 | 1284 3341 M
 563 | [ [(Helvetica) 140.0 0.0 true true 0 ( 20)]
 564 | ] -46.7 MRshow
 565 | 4.000 UL
 566 | LTb
 567 | 1.000 UL
 568 | LTa
 569 | 1368 4106 M
 570 | 5579 0 V
 571 | stroke
 572 | 4.000 UL
 573 | LTb
 574 | 1368 4106 M
 575 | 63 0 V
 576 | 5516 0 R
 577 | -63 0 V
 578 | stroke
 579 | 1284 4106 M
 580 | [ [(Helvetica) 140.0 0.0 true true 0 ( 25)]
 581 | ] -46.7 MRshow
 582 | 4.000 UL
 583 | LTb
 584 | 1.000 UL
 585 | LTa
 586 | 1368 4871 M
 587 | 5579 0 V
 588 | stroke
 589 | 4.000 UL
 590 | LTb
 591 | 1368 4871 M
 592 | 63 0 V
 593 | 5516 0 R
 594 | -63 0 V
 595 | stroke
 596 | 1284 4871 M
 597 | [ [(Helvetica) 140.0 0.0 true true 0 ( 30)]
 598 | ] -46.7 MRshow
 599 | 4.000 UL
 600 | LTb
 601 | 1.000 UL
 602 | LTa
 603 | 1368 280 M
 604 | 0 4591 V
 605 | stroke
 606 | 4.000 UL
 607 | LTb
 608 | 1368 280 M
 609 | 0 63 V
 610 | 0 4528 R
 611 | 0 -63 V
 612 | stroke
 613 | 1368 140 M
 614 | [ [(Helvetica) 140.0 0.0 true true 0 ( 0)]
 615 | ] -46.7 MCshow
 616 | 4.000 UL
 617 | LTb
 618 | 1.000 UL
 619 | LTa
 620 | 1926 280 M
 621 | 0 4591 V
 622 | stroke
 623 | 4.000 UL
 624 | LTb
 625 | 1926 280 M
 626 | 0 63 V
 627 | 0 4528 R
 628 | 0 -63 V
 629 | stroke
 630 | 1926 140 M
 631 | [ [(Helvetica) 140.0 0.0 true true 0 ( 0.5)]
 632 | ] -46.7 MCshow
 633 | 4.000 UL
 634 | LTb
 635 | 1.000 UL
 636 | LTa
 637 | 2484 280 M
 638 | 0 4591 V
 639 | stroke
 640 | 4.000 UL
 641 | LTb
 642 | 2484 280 M
 643 | 0 63 V
 644 | 0 4528 R
 645 | 0 -63 V
 646 | stroke
 647 | 2484 140 M
 648 | [ [(Helvetica) 140.0 0.0 true true 0 ( 1)]
 649 | ] -46.7 MCshow
 650 | 4.000 UL
 651 | LTb
 652 | 1.000 UL
 653 | LTa
 654 | 3042 280 M
 655 | 0 4591 V
 656 | stroke
 657 | 4.000 UL
 658 | LTb
 659 | 3042 280 M
 660 | 0 63 V
 661 | 0 4528 R
 662 | 0 -63 V
 663 | stroke
 664 | 3042 140 M
 665 | [ [(Helvetica) 140.0 0.0 true true 0 ( 1.5)]
 666 | ] -46.7 MCshow
 667 | 4.000 UL
 668 | LTb
 669 | 1.000 UL
 670 | LTa
 671 | 3600 280 M
 672 | 0 4591 V
 673 | stroke
 674 | 4.000 UL
 675 | LTb
 676 | 3600 280 M
 677 | 0 63 V
 678 | 0 4528 R
 679 | 0 -63 V
 680 | stroke
 681 | 3600 140 M
 682 | [ [(Helvetica) 140.0 0.0 true true 0 ( 2)]
 683 | ] -46.7 MCshow
 684 | 4.000 UL
 685 | LTb
 686 | 1.000 UL
 687 | LTa
 688 | 4158 280 M
 689 | 0 4591 V
 690 | stroke
 691 | 4.000 UL
 692 | LTb
 693 | 4158 280 M
 694 | 0 63 V
 695 | 0 4528 R
 696 | 0 -63 V
 697 | stroke
 698 | 4158 140 M
 699 | [ [(Helvetica) 140.0 0.0 true true 0 ( 2.5)]
 700 | ] -46.7 MCshow
 701 | 4.000 UL
 702 | LTb
 703 | 1.000 UL
 704 | LTa
 705 | 4715 280 M
 706 | 0 4591 V
 707 | stroke
 708 | 4.000 UL
 709 | LTb
 710 | 4715 280 M
 711 | 0 63 V
 712 | 0 4528 R
 713 | 0 -63 V
 714 | stroke
 715 | 4715 140 M
 716 | [ [(Helvetica) 140.0 0.0 true true 0 ( 3)]
 717 | ] -46.7 MCshow
 718 | 4.000 UL
 719 | LTb
 720 | 1.000 UL
 721 | LTa
 722 | 5273 280 M
 723 | 0 4591 V
 724 | stroke
 725 | 4.000 UL
 726 | LTb
 727 | 5273 280 M
 728 | 0 63 V
 729 | 0 4528 R
 730 | 0 -63 V
 731 | stroke
 732 | 5273 140 M
 733 | [ [(Helvetica) 140.0 0.0 true true 0 ( 3.5)]
 734 | ] -46.7 MCshow
 735 | 4.000 UL
 736 | LTb
 737 | 1.000 UL
 738 | LTa
 739 | 5831 280 M
 740 | 0 4591 V
 741 | stroke
 742 | 4.000 UL
 743 | LTb
 744 | 5831 280 M
 745 | 0 63 V
 746 | 0 4528 R
 747 | 0 -63 V
 748 | stroke
 749 | 5831 140 M
 750 | [ [(Helvetica) 140.0 0.0 true true 0 ( 4)]
 751 | ] -46.7 MCshow
 752 | 4.000 UL
 753 | LTb
 754 | 1.000 UL
 755 | LTa
 756 | 6389 280 M
 757 | 0 4528 V
 758 | 0 63 V
 759 | stroke
 760 | 4.000 UL
 761 | LTb
 762 | 6389 280 M
 763 | 0 63 V
 764 | 0 4528 R
 765 | 0 -63 V
 766 | stroke
 767 | 6389 140 M
 768 | [ [(Helvetica) 140.0 0.0 true true 0 ( 4.5)]
 769 | ] -46.7 MCshow
 770 | 4.000 UL
 771 | LTb
 772 | 1.000 UL
 773 | LTa
 774 | 6947 280 M
 775 | 0 4591 V
 776 | stroke
 777 | 4.000 UL
 778 | LTb
 779 | 6947 280 M
 780 | 0 63 V
 781 | 0 4528 R
 782 | 0 -63 V
 783 | stroke
 784 | 6947 140 M
 785 | [ [(Helvetica) 140.0 0.0 true true 0 ( 5)]
 786 | ] -46.7 MCshow
 787 | 4.000 UL
 788 | LTb
 789 | 4.000 UL
 790 | LTb
 791 | 1368 4871 N
 792 | 0 -4591 V
 793 | 5579 0 V
 794 | 0 4591 V
 795 | -5579 0 V
 796 | Z stroke
 797 | 1.000 UP
 798 | 4.000 UL
 799 | LTb
 800 | % Begin plot #1
 801 | 2.000 UP
 802 | 3.000 UL
 803 | LTa
 804 | 1.00 0.00 0.00 C 1379 913 M
 805 | 56 1 V
 806 | 56 2 V
 807 | 56 -1 V
 808 | 55 0 V
 809 | 56 0 V
 810 | 56 0 V
 811 | 56 0 V
 812 | 55 0 V
 813 | 56 0 V
 814 | 56 0 V
 815 | 56 0 V
 816 | 56 0 V
 817 | 55 0 V
 818 | 56 0 V
 819 | 56 0 V
 820 | 56 0 V
 821 | 56 1 V
 822 | 55 2 V
 823 | 56 2 V
 824 | 56 4 V
 825 | 56 5 V
 826 | 56 6 V
 827 | 55 8 V
 828 | 56 10 V
 829 | 56 12 V
 830 | 56 14 V
 831 | 55 17 V
 832 | 56 18 V
 833 | 56 20 V
 834 | 56 23 V
 835 | 56 24 V
 836 | 55 26 V
 837 | 56 28 V
 838 | 56 30 V
 839 | 56 32 V
 840 | 56 33 V
 841 | 55 34 V
 842 | 56 36 V
 843 | 56 38 V
 844 | 56 39 V
 845 | 56 40 V
 846 | 55 41 V
 847 | 56 42 V
 848 | 56 44 V
 849 | 56 44 V
 850 | 55 45 V
 851 | 56 46 V
 852 | 56 47 V
 853 | 56 48 V
 854 | 56 49 V
 855 | 55 49 V
 856 | 56 50 V
 857 | 56 50 V
 858 | 56 51 V
 859 | 56 52 V
 860 | 55 52 V
 861 | 56 53 V
 862 | 56 53 V
 863 | 56 53 V
 864 | 56 54 V
 865 | 55 55 V
 866 | 56 55 V
 867 | 56 55 V
 868 | 56 55 V
 869 | 56 56 V
 870 | 55 56 V
 871 | 56 57 V
 872 | 56 57 V
 873 | 56 57 V
 874 | 55 57 V
 875 | 56 57 V
 876 | 56 58 V
 877 | 56 58 V
 878 | 56 58 V
 879 | 55 59 V
 880 | 56 58 V
 881 | 56 59 V
 882 | 56 59 V
 883 | 56 59 V
 884 | 55 59 V
 885 | 56 60 V
 886 | 56 59 V
 887 | 56 60 V
 888 | 56 60 V
 889 | 55 60 V
 890 | 56 60 V
 891 | 56 60 V
 892 | 56 60 V
 893 | 55 61 V
 894 | 56 60 V
 895 | 56 61 V
 896 | 56 61 V
 897 | 56 61 V
 898 | 55 60 V
 899 | 56 61 V
 900 | 56 62 V
 901 | 56 61 V
 902 | 56 61 V
 903 | 55 61 V
 904 | 1379 913 Pls
 905 | 1435 914 Pls
 906 | 1491 916 Pls
 907 | 1547 915 Pls
 908 | 1602 915 Pls
 909 | 1658 915 Pls
 910 | 1714 915 Pls
 911 | 1770 915 Pls
 912 | 1825 915 Pls
 913 | 1881 915 Pls
 914 | 1937 915 Pls
 915 | 1993 915 Pls
 916 | 2049 915 Pls
 917 | 2104 915 Pls
 918 | 2160 915 Pls
 919 | 2216 915 Pls
 920 | 2272 915 Pls
 921 | 2328 916 Pls
 922 | 2383 918 Pls
 923 | 2439 920 Pls
 924 | 2495 924 Pls
 925 | 2551 929 Pls
 926 | 2607 935 Pls
 927 | 2662 943 Pls
 928 | 2718 953 Pls
 929 | 2774 965 Pls
 930 | 2830 979 Pls
 931 | 2885 996 Pls
 932 | 2941 1014 Pls
 933 | 2997 1034 Pls
 934 | 3053 1057 Pls
 935 | 3109 1081 Pls
 936 | 3164 1107 Pls
 937 | 3220 1135 Pls
 938 | 3276 1165 Pls
 939 | 3332 1197 Pls
 940 | 3388 1230 Pls
 941 | 3443 1264 Pls
 942 | 3499 1300 Pls
 943 | 3555 1338 Pls
 944 | 3611 1377 Pls
 945 | 3667 1417 Pls
 946 | 3722 1458 Pls
 947 | 3778 1500 Pls
 948 | 3834 1544 Pls
 949 | 3890 1588 Pls
 950 | 3945 1633 Pls
 951 | 4001 1679 Pls
 952 | 4057 1726 Pls
 953 | 4113 1774 Pls
 954 | 4169 1823 Pls
 955 | 4224 1872 Pls
 956 | 4280 1922 Pls
 957 | 4336 1972 Pls
 958 | 4392 2023 Pls
 959 | 4448 2075 Pls
 960 | 4503 2127 Pls
 961 | 4559 2180 Pls
 962 | 4615 2233 Pls
 963 | 4671 2286 Pls
 964 | 4727 2340 Pls
 965 | 4782 2395 Pls
 966 | 4838 2450 Pls
 967 | 4894 2505 Pls
 968 | 4950 2560 Pls
 969 | 5006 2616 Pls
 970 | 5061 2672 Pls
 971 | 5117 2729 Pls
 972 | 5173 2786 Pls
 973 | 5229 2843 Pls
 974 | 5284 2900 Pls
 975 | 5340 2957 Pls
 976 | 5396 3015 Pls
 977 | 5452 3073 Pls
 978 | 5508 3131 Pls
 979 | 5563 3190 Pls
 980 | 5619 3248 Pls
 981 | 5675 3307 Pls
 982 | 5731 3366 Pls
 983 | 5787 3425 Pls
 984 | 5842 3484 Pls
 985 | 5898 3544 Pls
 986 | 5954 3603 Pls
 987 | 6010 3663 Pls
 988 | 6066 3723 Pls
 989 | 6121 3783 Pls
 990 | 6177 3843 Pls
 991 | 6233 3903 Pls
 992 | 6289 3963 Pls
 993 | 6344 4024 Pls
 994 | 6400 4084 Pls
 995 | 6456 4145 Pls
 996 | 6512 4206 Pls
 997 | 6568 4267 Pls
 998 | 6623 4327 Pls
 999 | 6679 4388 Pls
1000 | 6735 4450 Pls
1001 | 6791 4511 Pls
1002 | 6847 4572 Pls
1003 | 6902 4633 Pls
1004 | % End plot #1
1005 | 4.000 UL
1006 | LTb
1007 | 1368 4871 N
1008 | 0 -4591 V
1009 | 5579 0 V
1010 | 0 4591 V
1011 | -5579 0 V
1012 | Z stroke
1013 | 1.000 UP
1014 | 4.000 UL
1015 | LTb
1016 | stroke
1017 | grestore
1018 | end
1019 | showpage
1020 | %%Trailer
1021 | %%DocumentFonts: Helvetica
1022 | 


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/output/gnuplot/rutile.gp:
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https://raw.githubusercontent.com/NaveenKaliannan/EwaldSummation/0729b27fa56395591dff2904fde9a2396a664edd/output/gnuplot/rutile.gp


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/output/gnuplot/silica.gp:
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https://raw.githubusercontent.com/NaveenKaliannan/EwaldSummation/0729b27fa56395591dff2904fde9a2396a664edd/output/gnuplot/silica.gp


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/output/gnuplot/zns.gp:
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https://raw.githubusercontent.com/NaveenKaliannan/EwaldSummation/0729b27fa56395591dff2904fde9a2396a664edd/output/gnuplot/zns.gp


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/output/graph/Al2O3_Corundum.png:
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https://raw.githubusercontent.com/NaveenKaliannan/EwaldSummation/0729b27fa56395591dff2904fde9a2396a664edd/output/graph/Al2O3_Corundum.png


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/output/graph/ZnS.png:
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https://raw.githubusercontent.com/NaveenKaliannan/EwaldSummation/0729b27fa56395591dff2904fde9a2396a664edd/output/graph/ZnS.png


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/output/graph/rutile.png:
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https://raw.githubusercontent.com/NaveenKaliannan/EwaldSummation/0729b27fa56395591dff2904fde9a2396a664edd/output/graph/rutile.png


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/output/graph/silica.png:
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https://raw.githubusercontent.com/NaveenKaliannan/EwaldSummation/0729b27fa56395591dff2904fde9a2396a664edd/output/graph/silica.png


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/shellscript.sh:
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1 | make clean
2 | make
3 | ./main inputs/Silica_beta_cristobalite.dat output/data/MadelungConstant_silica.dat
4 | ./main inputs/TiO2_Rutile.dat output/data/MadelungConstant_rutile.dat
5 | ./main inputs/ZnS_Sphalerite.dat output/data/MadelungConstant_ZnS.dat
6 | ./main inputs/Al2O3.dat output/data/MadelungConstant_Al2O3.dat
7 | make -C output/gnuplot
8 | 
9 | 


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