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fcc.cpp
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#include "fcc.h"
#include "stdio.h"
#include "stdlib.h"
#include "string.h"
#include "math.h"
#include "common.h"
using namespace std;
/* -----------------------------------------------------------------------------
* To select the orientation of the lattice
* -------------------------------------------------------------------------- */
FCC::FCC() : lattice()
{
char str[MAXLINE];
alat = 1.;
// print out the menu
printf("\n"); for (int i = 0; i < 14; ++i) printf("====="); printf("\n");
printf("Please input the lattice constant of the FCC/Diamond lattice [1.]: ");
if (count_words(fgets(str,MAXLINE,stdin)) > 0) alat = numeric(strtok(str, " \t\n\r\f"));
if (alat <= 0.) alat = 1.;
int orient = 3;
printf("Please select the orientation/type of the FCC lattice:\n");
printf(" 1. [001] along z; 5. Diamond [001] along z;\n");
printf(" 2. [110] along z; 6. Diamond [110] along z;\n");
printf(" 3. [111] along z; 7. Diamond [111] along z;\n");
printf(" 4. Primitive cell; 8. Diamond primitive;\n");
for (int i = 0; i < 14; ++i) printf("-----");
printf("\nYour choice [%d]: ", orient);
if (count_words(fgets(str,MAXLINE,stdin)) > 0) orient = inumeric(strtok(str, " \t\n\r\f"));
printf("Your selection : %d", orient);
printf("\n"); for (int i = 0; i < 14; ++i) printf("====="); printf("\n");
// initialize according to orientation
initialized = 0;
switch (orient){
case 1:
FCC001();
break;
case 2:
FCC110();
break;
case 3:
FCC111();
break;
case 4:
Primitive();
break;
case 5:
Diamond001();
break;
case 6:
Diamond110();
break;
case 7:
Diamond111();
break;
case 8:
DiamondPrim();
break;
default:
break;
}
}
/* -----------------------------------------------------------------------------
* Deconstructor does nothing
* -------------------------------------------------------------------------- */
FCC::~FCC()
{
}
/* -----------------------------------------------------------------------------
* Initialize for (001) orientation
* -------------------------------------------------------------------------- */
void FCC::FCC001()
{
char str[MAXLINE];
int surftype = 2;
// print out the menu
printf("\n"); for (int i = 0; i < 14; ++i) printf("====="); printf("\n");
printf("Please select the type of FCC(001) cell:\n");
printf(" 1. primitive, [110] along x;\n");
printf(" 2. conventional, [100] along x.\n");
printf("Your choice [%d]: ", surftype);
if (count_words(fgets(str,MAXLINE,stdin)) > 0) surftype = inumeric(strtok(str, " \t\n\r\f"));
printf("Your selection : %d", surftype);
printf("\n"); for (int i = 0; i < 14; ++i) printf("====="); printf("\n");
for (int i = 0; i < 3; ++i)
for (int j = 0; j < 3; ++j) latvec[i][j] = 0.;
memory->create(name,9,"FCC:name");
strcpy(name, "FCC(001)");
// initialize according to surface type
switch (surftype){
case 1:
nucell = 2;
ntype = 1;
noct = nucell;
ntetra = nucell + nucell;
memory->create(atpos, nucell + noct + ntetra, 3, "FCC001_atpos");
memory->create(attyp, nucell + noct + ntetra, "FCC:attyp");
latvec[0][0] = 1./sqrt(2.);
latvec[1][1] = 1./sqrt(2.);
latvec[2][2] = 1.;
for (int i = 0; i < nucell; ++i) attyp[i] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
atpos[1][0] = 0.5;
atpos[1][1] = 0.5;
atpos[1][2] = 0.5;
for (int i = nucell; i < nucell + noct + ntetra; ++i) attyp[i] = 2;
// octohedra site
atpos[2][0] = 0.5;
atpos[2][1] = 0.5;
atpos[2][2] = 0.;
attyp[3] = 2;
atpos[3][0] = 0.;
atpos[3][1] = 0.;
atpos[3][2] = 0.5;
// tetrahedra site
atpos[4][0] = 0.5;
atpos[4][1] = 0.;
atpos[4][2] = 0.25;
atpos[5][0] = 0.;
atpos[5][1] = 0.5;
atpos[5][2] = 0.25;
atpos[6][0] = 0.5;
atpos[6][1] = 0.;
atpos[6][2] = 0.75;
atpos[7][0] = 0.;
atpos[7][1] = 0.5;
atpos[7][2] = 0.75;
initialized = 1;
break;
case 2:
nucell = 4;
ntype = 1;
noct = nucell;
ntetra = nucell + nucell;
memory->create(atpos, nucell + noct + ntetra, 3, "FCC001_atpos");
memory->create(attyp, nucell + noct + ntetra, "FCC:attyp");
latvec[0][0] = 1.;
latvec[1][1] = 1.;
latvec[2][2] = 1.;
for (int i = 0; i < nucell; ++i) attyp[i] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
atpos[1][0] = 0.5;
atpos[1][1] = 0.5;
atpos[1][2] = 0.;
atpos[2][0] = 0.;
atpos[2][1] = 0.5;
atpos[2][2] = 0.5;
atpos[3][0] = 0.5;
atpos[3][1] = 0.;
atpos[3][2] = 0.5;
for (int i = nucell; i < nucell + noct + ntetra; ++i) attyp[i] = 2;
// octohedra sites
atpos[4][0] = 0.5;
atpos[4][1] = 0.5;
atpos[4][2] = 0.5;
atpos[5][0] = 0.5;
atpos[5][1] = 0.0;
atpos[5][2] = 0.0;
atpos[6][0] = 0.0;
atpos[6][1] = 0.5;
atpos[6][2] = 0.0;
atpos[7][0] = 0.0;
atpos[7][1] = 0.0;
atpos[7][2] = 0.5;
// tetrahedra sites
atpos[8][0] = 0.25;
atpos[8][1] = 0.25;
atpos[8][2] = 0.25;
atpos[9][0] = 0.25;
atpos[9][1] = 0.25;
atpos[9][2] = 0.75;
atpos[10][0] = 0.25;
atpos[10][1] = 0.75;
atpos[10][2] = 0.25;
atpos[11][0] = 0.75;
atpos[11][1] = 0.25;
atpos[11][2] = 0.25;
atpos[12][0] = 0.75;
atpos[12][1] = 0.75;
atpos[12][2] = 0.75;
atpos[13][0] = 0.75;
atpos[13][1] = 0.75;
atpos[13][2] = 0.25;
atpos[14][0] = 0.75;
atpos[14][1] = 0.25;
atpos[14][2] = 0.75;
atpos[15][0] = 0.25;
atpos[15][1] = 0.75;
atpos[15][2] = 0.75;
initialized = 1;
break;
default:
break;
}
return;
}
/* -----------------------------------------------------------------------------
* Initialize for (110) orientation
* -------------------------------------------------------------------------- */
void FCC::FCC110()
{
char str[MAXLINE];
int surftype = 1;
// print out the menu
printf("\n"); for (int i = 0; i < 14; ++i) printf("====="); printf("\n");
printf("Please select the type of FCC(110) cell:\n");
printf(" 1. orthogonal primitive, [220] along x\n");
printf(" 2. orthogonal primitive, [220] along y\n");
printf("Your choice [%d]: ", surftype);
if (count_words(fgets(str,MAXLINE,stdin)) > 0) surftype = inumeric(strtok(str, " \t\n\r\f"));
printf("Your selection : %d", surftype);
printf("\n"); for (int i = 0; i < 14; ++i) printf("====="); printf("\n");
for (int i = 0; i < 3; ++i)
for (int j = 0; j < 3; ++j) latvec[i][j] = 0.;
memory->create(name,9,"FCC:name");
strcpy(name, "FCC(110)");
// initialize according to surface type
switch (surftype){
case 2:
nucell = 2;
ntype = 1;
noct = nucell;
ntetra = nucell + nucell;
memory->create(atpos, nucell + noct + ntetra, 3, "FCC001_atpos");
memory->create(attyp, nucell + noct + ntetra, "FCC:attyp");
latvec[0][0] = 0.5*sqrt(2.);
latvec[1][1] = 1.;
latvec[2][2] = 0.5*sqrt(2.);
for (int i = 0; i < nucell; ++i) attyp[i] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
atpos[1][0] = 0.5;
atpos[1][1] = 0.5;
atpos[1][2] = 0.5;
for (int i = nucell; i < nucell + noct + ntetra; ++i) attyp[i] = 2;
// octohedra sites
atpos[2][0] = 0.00;
atpos[2][1] = 0.50;
atpos[2][2] = 0.00;
atpos[3][0] = 0.50;
atpos[3][1] = 0.00;
atpos[3][2] = 0.50;
// tetrahedra sites
atpos[4][0] = 0.50;
atpos[4][1] = 0.75;
atpos[4][2] = 0.00;
atpos[5][0] = 0.50;
atpos[5][1] = 0.25;
atpos[5][2] = 0.00;
atpos[6][0] = 0.00;
atpos[6][1] = 0.25;
atpos[6][2] = 0.50;
atpos[7][0] = 0.0;
atpos[7][1] = 0.75;
atpos[7][2] = 0.50;
initialized = 1;
break;
case 1:
nucell = 2;
ntype = 1;
noct = nucell;
ntetra = nucell + nucell;
memory->create(atpos, nucell + noct + ntetra, 3, "FCC001_atpos");
memory->create(attyp, nucell + noct + ntetra, "FCC:attyp");
latvec[0][0] = 1.;
latvec[1][1] = sqrt(2.)*0.5;
latvec[2][2] = sqrt(2.)*0.5;
for (int i = 0; i < nucell; ++i) attyp[i] = 1;
atpos[0][0] = 0.000;
atpos[0][1] = 0.000;
atpos[0][2] = 0.000;
atpos[1][0] = 0.500;
atpos[1][1] = 0.500;
atpos[1][2] = 0.500;
for (int i = nucell; i < nucell + noct + ntetra; ++i) attyp[i] = 2;
// octohedra sites
atpos[2][0] = 0.500;
atpos[2][1] = 0.000;
atpos[2][2] = 0.000;
atpos[3][0] = 0.000;
atpos[3][1] = 0.500;
atpos[3][2] = 0.500;
// tetrahedra sites
atpos[4][0] = 0.750;
atpos[4][1] = 0.500;
atpos[4][2] = 0.000;
atpos[5][0] = 0.250;
atpos[5][1] = 0.500;
atpos[5][2] = 0.000;
atpos[6][0] = 0.250;
atpos[6][1] = 0.000;
atpos[6][2] = 0.500;
atpos[7][0] = 0.750;
atpos[7][1] = 0.000;
atpos[7][2] = 0.500;
initialized = 1;
break;
default:
break;
}
return;
}
/* -----------------------------------------------------------------------------
* Initialize for (111) orientation
* -------------------------------------------------------------------------- */
void FCC::FCC111()
{
char str[MAXLINE];
int surftype = 5;
// print out the menu
printf("\n"); for (int i = 0; i < 14; ++i) printf("====="); printf("\n");
printf("Please select the type of FCC(111) cell:\n");
printf(" 1. hexgonal, U along x, 60 deg;\n");
printf(" 2. hexgonal, V along y, 60 deg;\n");
printf(" 3. hexgonal, U along x, 120 deg;\n");
printf(" 4. hexgonal, V along y, 120 deg;\n");
printf(" 5. orthogonal, long side along x;\n");
printf(" 6. orthogonal, long side along y;\n");
printf("Your choice [%d]: ", surftype);
if (count_words(fgets(str,MAXLINE,stdin)) > 0) surftype = inumeric(strtok(str, " \t\n\r\f"));
printf("Your selection : %d", surftype);
printf("\n"); for (int i = 0; i < 14; ++i) printf("====="); printf("\n");
for (int i = 0; i < 3; ++i)
for (int j = 0; j < 3; ++j) latvec[i][j] = 0.;
memory->create(name,9,"FCC:name");
strcpy(name, "FCC(111)");
// initialize according to surface type
switch (surftype){
case 1:
nucell = 3;
ntype = 1;
noct = nucell;
ntetra = nucell + nucell;
memory->create(atpos, nucell + noct + ntetra, 3, "FCC111_atpos");
memory->create(attyp, nucell + noct + ntetra, "FCC:attyp");
latvec[0][0] = sqrt(0.5);
latvec[1][0] = sqrt(0.125);
latvec[1][1] = sqrt(0.375);
latvec[2][2] = sqrt(3.);
for (int i = 0; i < nucell; ++i) attyp[i] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
atpos[1][0] = 2./3.;
atpos[1][1] = 2./3.;
atpos[1][2] = 1./3.;
atpos[2][0] = 1./3.;
atpos[2][1] = 1./3.;
atpos[2][2] = 2./3.;
for (int i = nucell; i < nucell + noct + ntetra; ++i) attyp[i] = 2;
// octohedra sites
atpos[3][0] = 0.;
atpos[3][1] = 0.;
atpos[3][2] = 0.5;
atpos[4][0] = 2./3.;
atpos[4][1] = 2./3.;
atpos[4][2] = 5./6.;
atpos[5][0] = 1./3.;
atpos[5][1] = 1./3.;
atpos[5][2] = 1./6.;
// tetrahedra sites
atpos[6][0] = 0.;
atpos[6][1] = 0.;
atpos[6][2] = 0.25;
atpos[7][0] = 2./3.;
atpos[7][1] = 2./3.;
atpos[7][2] = 7./12.;
atpos[8][0] = 1./3.;
atpos[8][1] = 1./3.;
atpos[8][2] = 11./12.;
atpos[9][0] = 0.;
atpos[9][1] = 0.;
atpos[9][2] = 0.75;
atpos[10][0] = 2./3.;
atpos[10][1] = 2./3.;
atpos[10][2] = 1./12.;
atpos[11][0] = 1./3.;
atpos[11][1] = 1./3.;
atpos[11][2] = 5./12.;
initialized = 1;
break;
case 2:
nucell = 3;
ntype = 1;
noct = nucell;
ntetra = nucell + nucell;
memory->create(atpos, nucell + noct + ntetra, 3, "FCC111_atpos");
memory->create(attyp, nucell + noct + ntetra, "FCC:attyp");
latvec[0][0] = sqrt(0.375);
latvec[0][1] = sqrt(0.125);
latvec[1][1] = sqrt(0.5);
latvec[2][2] = sqrt(3.);
for (int i = 0; i < nucell; ++i) attyp[i] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
atpos[1][0] = 2./3.;
atpos[1][1] = 2./3.;
atpos[1][2] = 1./3.;
atpos[2][0] = 1./3.;
atpos[2][1] = 1./3.;
atpos[2][2] = 2./3.;
for (int i = nucell; i < nucell + noct + ntetra; ++i) attyp[i] = 2;
// octohedra sites
atpos[3][0] = 0.;
atpos[3][1] = 0.;
atpos[3][2] = 0.5;
atpos[4][0] = 2./3.;
atpos[4][1] = 2./3.;
atpos[4][2] = 5./6.;
atpos[5][0] = 1./3.;
atpos[5][1] = 1./3.;
atpos[5][2] = 1./6.;
// tetrahedra sites
atpos[6][0] = 0.;
atpos[6][1] = 0.;
atpos[6][2] = 0.25;
atpos[7][0] = 2./3.;
atpos[7][1] = 2./3.;
atpos[7][2] = 7./12.;
atpos[8][0] = 1./3.;
atpos[8][1] = 1./3.;
atpos[8][2] = 11./12.;
atpos[9][0] = 0.;
atpos[9][1] = 0.;
atpos[9][2] = 0.75;
atpos[10][0] = 2./3.;
atpos[10][1] = 2./3.;
atpos[10][2] = 1./12.;
atpos[11][0] = 1./3.;
atpos[11][1] = 1./3.;
atpos[11][2] = 5./12.;
initialized = 1;
break;
case 3:
nucell = 3;
ntype = 1;
noct = nucell;
ntetra = nucell + nucell;
memory->create(atpos, nucell + noct + ntetra, 3, "FCC111_atpos");
memory->create(attyp, nucell + noct + ntetra, "FCC:attyp");
latvec[0][0] = sqrt(0.5);
latvec[1][0] =-sqrt(0.125);
latvec[1][1] = sqrt(0.375);
latvec[2][2] = sqrt(3.);
for (int i = 0; i < nucell; ++i) attyp[i] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
atpos[1][0] = 1./3.;
atpos[1][1] = 2./3.;
atpos[1][2] = 1./3.;
atpos[2][0] = 2./3.;
atpos[2][1] = 1./3.;
atpos[2][2] = 2./3.;
for (int i = nucell; i < nucell + noct + ntetra; ++i) attyp[i] = 2;
// octohedra sites
atpos[3][0] = 2./3.;
atpos[3][1] = 1./3.;
atpos[3][2] = 1./6.;
atpos[4][0] = 0.;
atpos[4][1] = 0.;
atpos[4][2] = 0.5;
atpos[5][0] = 1./3.;
atpos[5][1] = 2./3.;
atpos[5][2] = 5./6.;
// tetrahedra sites
atpos[6][0] = 1./3.;
atpos[6][1] = 2./3.;
atpos[6][2] = 1./12.;
atpos[7][0] = 0.;
atpos[7][1] = 0.;
atpos[7][2] = 0.25;
atpos[8][0] = 2./3.;
atpos[8][1] = 1./3.;
atpos[8][2] = 5./12.;
atpos[9][0] = 1./3.;
atpos[9][1] = 2./3.;
atpos[9][2] = 7./12.;
atpos[10][0] = 0.;
atpos[10][1] = 0.;
atpos[10][2] = 0.75;
atpos[11][0] = 2./3.;
atpos[11][1] = 1./3.;
atpos[11][2] = 11./12.;
initialized = 1;
break;
case 4:
nucell = 3;
ntype = 1;
noct = nucell;
ntetra = nucell + nucell;
memory->create(atpos, nucell + noct + ntetra, 3, "FCC111_atpos");
memory->create(attyp, nucell + noct + ntetra, "FCC:attyp");
latvec[0][0] = sqrt(0.375);
latvec[0][1] =-sqrt(0.125);
latvec[1][1] = sqrt(0.5);
latvec[2][2] = sqrt(3.);
for (int i = 0; i < nucell; ++i) attyp[i] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
atpos[1][0] = 1./3.;
atpos[1][1] = 2./3.;
atpos[1][2] = 1./3.;
atpos[2][0] = 2./3.;
atpos[2][1] = 1./3.;
atpos[2][2] = 2./3.;
for (int i = nucell; i < nucell + noct + ntetra; ++i) attyp[i] = 2;
// octohedra sites
atpos[3][0] = 2./3.;
atpos[3][1] = 1./3.;
atpos[3][2] = 1./6.;
atpos[4][0] = 0.;
atpos[4][1] = 0.;
atpos[4][2] = 0.5;
atpos[5][0] = 1./3.;
atpos[5][1] = 2./3.;
atpos[5][2] = 5./6.;
// tetrahedra sites
atpos[6][0] = 1./3.;
atpos[6][1] = 2./3.;
atpos[6][2] = 1./12.;
atpos[7][0] = 0.;
atpos[7][1] = 0.;
atpos[7][2] = 0.25;
atpos[8][0] = 2./3.;
atpos[8][1] = 1./3.;
atpos[8][2] = 5./12.;
atpos[9][0] = 1./3.;
atpos[9][1] = 2./3.;
atpos[9][2] = 7./12.;
atpos[10][0] = 0.;
atpos[10][1] = 0.;
atpos[10][2] = 0.75;
atpos[11][0] = 2./3.;
atpos[11][1] = 1./3.;
atpos[11][2] = 11./12.;
initialized = 1;
break;
case 5:
nucell = 6;
ntype = 1;
noct = nucell;
ntetra = nucell + nucell;
memory->create(atpos, nucell + noct + ntetra, 3, "FCC111_atpos");
memory->create(attyp, nucell + noct + ntetra, "FCC:attyp");
latvec[0][0] = sqrt(1.5);
latvec[1][1] = sqrt(0.5);
latvec[2][2] = sqrt(3.);
for (int i = 0; i < nucell; ++i) attyp[i] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
atpos[1][0] = 0.5;
atpos[1][1] = 0.5;
atpos[1][2] = 0.;
atpos[2][0] = 2./3.;
atpos[2][1] = 0.;
atpos[2][2] = 1./3.;
atpos[3][0] = 1./6.;
atpos[3][1] = 0.5;
atpos[3][2] = 1./3.;
atpos[4][0] = 1./3.;
atpos[4][1] = 0.;
atpos[4][2] = 2./3.;
atpos[5][0] = 5./6.;
atpos[5][1] = 0.5;
atpos[5][2] = 2./3.;
for (int i = nucell; i < nucell + noct + ntetra; ++i) attyp[i] = 2;
// octohedra sites
atpos[6][0] = 1./3.;
atpos[6][1] = 0.;
atpos[6][2] = 1./6.;
atpos[7][0] = 5./6.;
atpos[7][1] = 0.5;
atpos[7][2] = 1./6.;
atpos[8][0] = 0.5;
atpos[8][1] = 0.5;
atpos[8][2] = 0.5;
atpos[9][0] = 0.;
atpos[9][1] = 0.;
atpos[9][2] = 0.5;
atpos[10][0] = 2./3.;
atpos[10][1] = 0.;
atpos[10][2] = 5./6.;
atpos[11][0] = 1./6.;
atpos[11][1] = 0.5;
atpos[11][2] = 5./6.;
// tetrahedra sites
atpos[12][0] = 1./6.;
atpos[12][1] = 0.5;
atpos[12][2] = 1./12.;
atpos[13][0] = 2./3.;
atpos[13][1] = 0.;
atpos[13][2] = 1./12.;
atpos[14][0] = 0.;
atpos[14][1] = 0.;
atpos[14][2] = 0.25;
atpos[15][0] = 0.5;
atpos[15][1] = 0.5;
atpos[15][2] = 0.25;
atpos[16][0] = 5./6.;
atpos[16][1] = 0.5;
atpos[16][2] = 5./12.;
atpos[17][0] = 1./3.;
atpos[17][1] = 0.;
atpos[17][2] = 5./12.;
atpos[18][0] = 1./6.;
atpos[18][1] = 0.5;
atpos[18][2] = 7./12.;
atpos[19][0] = 2./3.;
atpos[19][1] = 0.;
atpos[19][2] = 7./12.;
atpos[20][0] = 0.;
atpos[20][1] = 0.;
atpos[20][2] = 0.75;
atpos[21][0] = 0.5;
atpos[21][1] = 0.5;
atpos[21][2] = 0.75;
atpos[22][0] = 5./6.;
atpos[22][1] = 0.5;
atpos[22][2] = 11./12.;
atpos[23][0] = 1./3.;
atpos[23][1] = 0.;
atpos[23][2] = 11./12.;
initialized = 1;
break;
case 6:
nucell = 6;
ntype = 1;
noct = nucell;
ntetra = nucell + nucell;
memory->create(atpos, nucell + noct + ntetra, 3, "FCC001_atpos");
memory->create(attyp, nucell + noct + ntetra, "FCC:attyp");
latvec[0][0] = sqrt(0.5);
latvec[1][1] = sqrt(1.5);
latvec[2][2] = sqrt(3.);
for (int i = 0; i < nucell; ++i) attyp[i] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
atpos[1][0] = 0.5;
atpos[1][1] = 0.5;
atpos[1][2] = 0.;
atpos[2][0] = 0.5;
atpos[2][1] = 1./6.;
atpos[2][2] = 1./3.;
atpos[3][0] = 0.;
atpos[3][1] = 2./3.;
atpos[3][2] = 1./3.;
atpos[4][0] = 0.;
atpos[4][1] = 1./3.;
atpos[4][2] = 2./3.;
atpos[5][0] = 0.5;
atpos[5][1] = 5./6.;
atpos[5][2] = 2./3.;
for (int i = nucell; i < nucell + noct + ntetra; ++i) attyp[i] = 2;
// octohedra sites
atpos[6][0] = 0.000;
atpos[6][1] = 1./3.;
atpos[6][2] = 1./6.;
atpos[7][0] = 0.500;
atpos[7][1] = 5./6.;
atpos[7][2] = 1./6.;
atpos[8][0] = 0.000;
atpos[8][1] = 0.000;
atpos[8][2] = 0.500;
atpos[9][0] = 0.500;
atpos[9][1] = 0.500;
atpos[9][2] = 0.500;
atpos[10][0] = 0.500;
atpos[10][1] = 1./6.;
atpos[10][2] = 5./6.;
atpos[11][0] = 0.000;
atpos[11][1] = 2./3.;
atpos[11][2] = 5./6.;
// tetrahedra sites
atpos[12][0] = 0.000;
atpos[12][1] = 2./3.;
atpos[12][2] = 1./12.;
atpos[13][0] = 0.500;
atpos[13][1] = 1./6.;
atpos[13][2] = 1./12.;
atpos[14][0] = 0.000;
atpos[14][1] = 0.000;
atpos[14][2] = 0.250;
atpos[15][0] = 0.500;
atpos[15][1] = 0.500;
atpos[15][2] = 0.250;
atpos[16][0] = 1.000;
atpos[16][1] = 1./3.;
atpos[16][2] = 5./12.;
atpos[17][0] = 0.500;
atpos[17][1] = 5./6.;
atpos[17][2] = 5./12.;
atpos[18][0] = 0.000;
atpos[18][1] = 2./3.;
atpos[18][2] = 7./12.;
atpos[19][0] = 0.500;
atpos[19][1] = 1./6.;
atpos[19][2] = 7./12.;
atpos[20][0] = 0.500;
atpos[20][1] = 0.500;
atpos[20][2] = 0.750;
atpos[21][0] = 0.000;
atpos[21][1] = 0.000;
atpos[21][2] = 0.750;
atpos[22][0] = 0.000;
atpos[22][1] = 1./3.;
atpos[22][2] = 11./12.;
atpos[23][0] = 0.500;
atpos[23][1] = 5./6.;
atpos[23][2] = 11./12.;
initialized = 1;
break;
default:
break;
}
return;
}
/* -----------------------------------------------------------------------------
* Initialize for (001) orientation
* -------------------------------------------------------------------------- */
void FCC::Primitive()
{
for (int i = 0; i < 3; ++i)
for (int j = 0; j < 3; ++j) latvec[i][j] = 0.;
memory->create(name,9,"FCC:name");
strcpy(name, "FCC-prim");
nucell = 1;
ntype = 1;
noct = 1;
ntetra = 2;
latvec[0][1] = 0.5;
latvec[0][2] = 0.5;
latvec[1][0] = 0.5;
latvec[1][2] = 0.5;
latvec[2][0] = 0.5;
latvec[2][1] = 0.5;
memory->create(atpos,nucell + noct + ntetra, 3,"Primitive:atpos");
memory->create(attyp,nucell + noct + ntetra, "Primitive:attyp");
for (int i = 0; i < nucell; ++i) attyp[i] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
// octahedral interstitital site
attyp[1] = 2;
atpos[1][0] = 0.5;
atpos[1][1] = 0.5;
atpos[1][2] = 0.5;
// tetrahedral interstitital site 1
attyp[2] = 2;
atpos[2][0] = 0.25;
atpos[2][1] = 0.25;
atpos[2][2] = 0.25;
// tetrahedral interstitital site 2
attyp[3] = 2;
atpos[3][0] = 0.75;
atpos[3][1] = 0.75;
atpos[3][2] = 0.75;
initialized = 1;
return;
}
/* -----------------------------------------------------------------------------
* Initialize Diamond primitive cell
* -------------------------------------------------------------------------- */
void FCC::DiamondPrim()
{
for (int i = 0; i < 3; ++i)
for (int j = 0; j < 3; ++j) latvec[i][j] = 0.;
memory->create(name,9,"FCC:name");
strcpy(name, "Dia-prim");
nucell = 2;
ntype = 1;
latvec[0][1] = 0.5;
latvec[0][2] = 0.5;
latvec[1][0] = 0.5;
latvec[1][2] = 0.5;
latvec[2][0] = 0.5;
latvec[2][1] = 0.5;
memory->create(atpos, nucell, 3, "Primitive:atpos");