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AB.cpp
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#include "AB.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
* -------------------------------------------------------------------------- */
AB::AB() : lattice()
{
char str[MAXLINE];
alat = 1.; ca = 1.;
// print out the menu
printf("\n"); for (int i = 0; i < 14; ++i) printf("====="); printf("\n");
int lattype = 1;
printf("Please select the type of your lattice:\n");
printf(" 1. B1 (NaCl); 4. L10 (CuAu);\n");
printf(" 2. B2 (CsCl); 5. B81 (a-NiAs);\n");
printf(" 3. B3 (Zincblende); 6. B4 (Wurtzite);\n");
for (int i = 0; i < 14; ++i) printf("-----"); printf("\n");
printf(" 7. Perovskite;\n");
for (int i = 0; i < 14; ++i) printf("-----"); printf("\n");
printf("Your choice [%d]: ", lattype);
if (count_words(fgets(str,MAXLINE,stdin)) > 0) lattype = inumeric(strtok(str, " \t\n\r\f"));
printf("Your selection : %d\n", lattype);
printf("Please input the lattice constant of your AB crystal [%g]: ", alat);
if (count_words(fgets(str,MAXLINE,stdin)) > 0) alat = numeric(strtok(str, " \t\n\r\f"));
if (alat <= 0.) alat = 1.;
if (lattype == 4 || lattype == 5 || lattype == 6){
if (lattype == 6) ca = sqrt(8./3.);
printf("Please input the c/a or c (negative) of your crystal [%g]: ", ca);
if (count_words(fgets(str,MAXLINE,stdin)) > 0) ca = numeric(strtok(str, " \t\n\r\f"));
if (ca == 0.) ca = 1.;
if (ca < 0.) ca = -ca/alat;
}
printf("\n"); for (int i = 0; i < 14; ++i) printf("====="); printf("\n");
// initialize according to orientation
initialized = 0;
switch (lattype){
case 1:
AB_B1();
break;
case 2:
AB_B2();
break;
case 3:
AB_B3();
break;
case 4:
AB_L10();
break;
case 5:
AB_NiAs();
break;
case 6:
AB_B4();
break;
case 7:
AB_Perov();
break;
default:
break;
}
}
/* -----------------------------------------------------------------------------
* Deconstructor does nothing
* -------------------------------------------------------------------------- */
AB::~AB()
{
}
/* -----------------------------------------------------------------------------
* Initialize for B1 lattice
* -------------------------------------------------------------------------- */
void AB::AB_B1()
{
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 AB-B1 (NaCl) cell:\n");
printf(" 1. [001] along z, small;\n");
printf(" 2. [001] along z, conventional;\n");
printf(" 3. [110] along z, [1-10] along y;\n");
printf(" 4. [111] along z, [1-10] along x, orthogonal;\n");
printf(" 5. primitive cell;\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.;
// initialize according to surface type
switch (surftype){
case 1:
memory->create(name,11,"AB:name");
strcpy(name, "AB-B1(001)");
ntype = 2;
nucell = 4;
latvec[0][0] = 1./sqrt(2.);
latvec[1][1] = 1./sqrt(2.);
latvec[2][2] = 1.;
memory->create(atpos, nucell, 3, "AB:atpos");
memory->create(attyp, nucell, "AB:attyp");
attyp[0] = 2;
atpos[0][0] = 0.5;
atpos[0][1] = 0.5;
atpos[0][2] = 0.;
attyp[1] = 1;
atpos[1][0] = 0.;
atpos[1][1] = 0.;
atpos[1][2] = 0.;
attyp[2] = 2;
atpos[2][0] = 0.;
atpos[2][1] = 0.;
atpos[2][2] = 0.5;
attyp[3] = 1;
atpos[3][0] = 0.5;
atpos[3][1] = 0.5;
atpos[3][2] = 0.5;
initialized = 1;
break;
case 2:
memory->create(name,11,"AB:name");
strcpy(name, "AB-B1(001)");
ntype = 2;
nucell = 8;
latvec[0][0] = 1.;
latvec[1][1] = 1.;
latvec[2][2] = 1.;
memory->create(atpos, nucell, 3, "AB:atpos");
memory->create(attyp, nucell, "AB:attyp");
attyp[0] = 2;
atpos[0][0] = 0.5;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
attyp[1] = 2;
atpos[1][0] = 0.;
atpos[1][1] = 0.5;
atpos[1][2] = 0.;
attyp[2] = 1;
atpos[2][0] = 0.;
atpos[2][1] = 0.;
atpos[2][2] = 0.;
attyp[3] = 1;
atpos[3][0] = 0.5;
atpos[3][1] = 0.5;
atpos[3][2] = 0.;
attyp[4] = 2;
atpos[4][0] = 0.5;
atpos[4][1] = 0.5;
atpos[4][2] = 0.5;
attyp[5] = 2;
atpos[5][0] = 0.;
atpos[5][1] = 0.;
atpos[5][2] = 0.5;
attyp[6] = 1;
atpos[6][0] = 0.;
atpos[6][1] = 0.5;
atpos[6][2] = 0.5;
attyp[7] = 1;
atpos[7][0] = 0.5;
atpos[7][1] = 0.;
atpos[7][2] = 0.5;
initialized = 1;
break;
case 3:
memory->create(name,11,"AB:name");
strcpy(name, "AB-B1(110)");
ntype = 2;
nucell = 4;
latvec[0][0] = 1.;
latvec[1][1] = 1./sqrt(2.);
latvec[2][2] = 1./sqrt(2.);
memory->create(atpos, nucell, 3, "AB:atpos");
memory->create(attyp, nucell, "AB:attyp");
attyp[0] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
attyp[1] = 2;
atpos[1][0] = 0.5;
atpos[1][1] = 0.;
atpos[1][2] = 0.;
attyp[2] = 2;
atpos[2][0] = 0;
atpos[2][1] = 0.5;
atpos[2][2] = 0.5;
attyp[3] = 1;
atpos[3][0] = 0.5;
atpos[3][1] = 0.5;
atpos[3][2] = 0.5;
initialized = 1;
break;
case 4:
memory->create(name,11,"AB:name");
strcpy(name, "AB-B1(111)");
ntype = 2;
nucell = 12;
latvec[0][0] = sqrt(6.)/2.;
latvec[1][1] = 1./sqrt(2.);
latvec[2][2] = sqrt(3.);
memory->create(atpos, nucell, 3, "AB:atpos");
memory->create(attyp, nucell, "AB:attyp");
attyp[0] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
attyp[1] = 1;
atpos[1][0] = 0.5;
atpos[1][1] = 0.5;
atpos[1][2] = 0.;
attyp[2] = 2;
atpos[2][0] = 1./3.;
atpos[2][1] = 0.;
atpos[2][2] = 1./6.;
attyp[3] = 2;
atpos[3][0] = 5./6.;
atpos[3][1] = 0.5;
atpos[3][2] = 1./6.;
attyp[4] = 1;
atpos[4][0] = 2./3.;
atpos[4][1] = 0.;
atpos[4][2] = 1./3.;
attyp[5] = 1;
atpos[5][0] = 1./6.;
atpos[5][1] = 0.5;
atpos[5][2] = 1./3.;
attyp[6] = 2;
atpos[6][0] = 0.;
atpos[6][1] = 0.;
atpos[6][2] = 0.5;
attyp[7] = 2;
atpos[7][0] = 0.5;
atpos[7][1] = 0.5;
atpos[7][2] = 0.5;
attyp[8] = 1;
atpos[8][0] = 1./3.;
atpos[8][1] = 0.;
atpos[8][2] = 2./3.;
attyp[9] = 1;
atpos[9][0] = 5./6.;
atpos[9][1] = 0.5;
atpos[9][2] = 2./3.;
attyp[10] = 2;
atpos[10][0] = 2./3.;
atpos[10][1] = 0.;
atpos[10][2] = 5./6.;
attyp[11] = 2;
atpos[11][0] = 1./6.;
atpos[11][1] = 0.5;
atpos[11][2] = 5./6.;
initialized = 1;
break;
case 5:
memory->create(name,16,"AB:name");
strcpy(name, "AB-B1-primitive");
ntype = 2;
nucell = 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, 3, "AB:atpos");
memory->create(attyp, nucell, "AB:attyp");
attyp[0] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
attyp[1] = 2;
atpos[1][0] = 0.5;
atpos[1][1] = 0.5;
atpos[1][2] = 0.5;
initialized = 1;
break;
default:
break;
}
return;
}
/* -----------------------------------------------------------------------------
* Initialize for B2
* -------------------------------------------------------------------------- */
void AB::AB_B2()
{
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 AB-B2 (CsCl) cell:\n");
printf(" 1. [100] along z;\n");
printf(" 2. [110] along z;\n");
printf(" 3. [111] along z;\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.;
// initialize according to surface type
switch (surftype){
case 1:
memory->create(name,11,"AB:name");
strcpy(name, "AB-B2(001)");
ntype = 2;
nucell = 2;
latvec[0][0] = 1.;
latvec[1][1] = 1.;
latvec[2][2] = 1.;
memory->create(atpos, nucell, 3, "AB:atpos");
memory->create(attyp, nucell, "AB:attyp");
attyp[0] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
attyp[1] = 2;
atpos[1][0] = 0.5;
atpos[1][1] = 0.5;
atpos[1][2] = 0.5;
initialized = 1;
break;
case 2:
memory->create(name,11,"AB:name");
strcpy(name, "AB-B2(110)");
ntype = 2;
nucell = 4;
latvec[0][0] = 1.;
latvec[1][1] = sqrt(2.);
latvec[2][2] = sqrt(2.);
memory->create(atpos, nucell, 3, "AB:atpos");
memory->create(attyp, nucell, "AB:attyp");
attyp[0] = 2;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
attyp[1] = 1;
atpos[1][0] = 0.5;
atpos[1][1] = 0.5;
atpos[1][2] = 0.;
attyp[2] = 2;
atpos[2][0] = 0.;
atpos[2][1] = 0.5;
atpos[2][2] = 0.5;
attyp[3] = 1;
atpos[3][0] = 0.5;
atpos[3][1] = 0.;
atpos[3][2] = 0.5;
initialized = 1;
break;
case 3:
memory->create(name,11,"AB:name");
strcpy(name, "AB-B2(111)");
ntype = 2;
nucell = 12;
latvec[0][0] = sqrt(2.);
latvec[1][1] = sqrt(6.);
latvec[2][2] = sqrt(3.);
memory->create(atpos, nucell, 3, "AB:atpos");
memory->create(attyp, nucell, "AB:attyp");
attyp[0] = 2;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
attyp[1] = 2;
atpos[1][0] = 0.5;
atpos[1][1] = 0.5;
atpos[1][2] = 0.;
attyp[2] = 1;
atpos[2][0] = 0.;
atpos[2][1] = 2./3.;
atpos[2][2] = 1./6.;
attyp[3] = 1;
atpos[3][0] = 0.5;
atpos[3][1] = 1./6.;
atpos[3][2] = 1./6.;
attyp[4] = 2;
atpos[4][0] = 0.;
atpos[4][1] = 1./3.;
atpos[4][2] = 1./3.;
attyp[5] = 2;
atpos[5][0] = 0.5;
atpos[5][1] = 5./6.;
atpos[5][2] = 1./3.;
attyp[6] = 1;
atpos[6][0] = 0.;
atpos[6][1] = 0.;
atpos[6][2] = 0.5;
attyp[7] = 1;
atpos[7][0] = 0.5;
atpos[7][1] = 0.5;
atpos[7][2] = 0.5;
attyp[8] = 2;
atpos[8][0] = 0.;
atpos[8][1] = 2./3.;
atpos[8][2] = 2./3.;
attyp[9] = 2;
atpos[9][0] = 0.5;
atpos[9][1] = 1./6.;
atpos[9][2] = 2./3.;
attyp[10] = 1;
atpos[10][0] = 0.;
atpos[10][1] = 1./3.;
atpos[10][2] = 5./6.;
attyp[11] = 1;
atpos[11][0] = 0.5;
atpos[11][1] = 5./6.;
atpos[11][2] = 5./6.;
initialized = 1;
break;
default:
break;
}
return;
}
/* -----------------------------------------------------------------------------
* Initialize for B3 lattice
* -------------------------------------------------------------------------- */
void AB::AB_B3()
{
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 AB-B3 cell:\n");
printf(" 1. [100] along z, small;\n");
printf(" 2. [100] along z, conventional;\n");
printf(" 3. [110] along z, [1-10] along y, orthogonal;\n");
printf(" 4. [111] along z, [1-10] along y, orthogonal;\n");
printf(" 5. primitive;\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.;
// initialize according to surface type
switch (surftype){
case 1:
memory->create(name,11,"AB:name");
strcpy(name, "AB-B3(100)");
ntype = 2;
nucell = 4;
latvec[0][0] = 1./sqrt(2.);
latvec[1][1] = 1./sqrt(2.);
latvec[2][2] = 1.;
memory->create(atpos, nucell, 3, "AB:atpos");
memory->create(attyp, nucell, "AB:attyp");
attyp[0] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
attyp[1] = 2;
atpos[1][0] = 0.;
atpos[1][1] = 0.50;
atpos[1][2] = 0.25;
attyp[2] = 1;
atpos[2][0] = 0.50;
atpos[2][1] = 0.50;
atpos[2][2] = 0.50;
attyp[3] = 2;
atpos[3][0] = 0.50;
atpos[3][1] = 0.00;
atpos[3][2] = 0.75;
initialized = 1;
break;
case 2:
memory->create(name,11,"AB:name");
strcpy(name, "AB-B3(100)");
ntype = 2;
nucell = 8;
latvec[0][0] = 1.;
latvec[1][1] = 1.;
latvec[2][2] = 1.;
memory->create(atpos, nucell, 3, "AB:atpos");
memory->create(attyp, nucell, "AB:attyp");
attyp[0] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
attyp[1] = 1;
atpos[1][0] = 0.5;
atpos[1][1] = 0.5;
atpos[1][2] = 0.;
attyp[2] = 2;
atpos[2][0] = 0.25;
atpos[2][1] = 0.25;
atpos[2][2] = 0.25;
attyp[3] = 2;
atpos[3][0] = 0.75;
atpos[3][1] = 0.75;
atpos[3][2] = 0.25;
attyp[4] = 1;
atpos[4][0] = 0.;
atpos[4][1] = 0.5;
atpos[4][2] = 0.5;
attyp[5] = 1;
atpos[5][0] = 0.5;
atpos[5][1] = 0.;
atpos[5][2] = 0.5;
attyp[6] = 2;
atpos[6][0] = 0.75;
atpos[6][1] = 0.25;
atpos[6][2] = 0.75;
attyp[7] = 2;
atpos[7][0] = 0.25;
atpos[7][1] = 0.75;
atpos[7][2] = 0.75;
initialized = 1;
break;
case 3:
memory->create(name,11,"AB:name");
strcpy(name, "AB-B3(110)");
ntype = 2;
nucell = 4;
latvec[0][0] = 1.;
latvec[1][1] = 1./sqrt(2.);
latvec[2][2] = 1./sqrt(2.);
memory->create(atpos, nucell, 3, "AB:atpos");
memory->create(attyp, nucell, "AB:attyp");
attyp[0] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
attyp[1] = 2;
atpos[1][0] = 0.75;
atpos[1][1] = 0.50;
atpos[1][2] = 0.;
attyp[2] = 2;
atpos[2][0] = 0.25;
atpos[2][1] = 0.;
atpos[2][2] = 0.50;
attyp[3] = 1;
atpos[3][0] = 0.5;
atpos[3][1] = 0.5;
atpos[3][2] = 0.5;
initialized = 1;
break;
case 4:
memory->create(name,11,"AB:name");
strcpy(name, "AB-B3(111)");
ntype = 2;
nucell = 12;
latvec[0][0] = sqrt(2.)*0.5;
latvec[1][1] = sqrt(6.)*0.5;
latvec[2][2] = sqrt(3.);
memory->create(atpos, nucell, 3, "AB:atpos");
memory->create(attyp, nucell, "AB:attyp");
attyp[0] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
attyp[1] = 1;
atpos[1][0] = 0.50;
atpos[1][1] = 0.50;
atpos[1][2] = 0.;
attyp[2] = 2;
atpos[2][0] = 0.;
atpos[2][1] = 0.;
atpos[2][2] = 0.25;
attyp[3] = 2;
atpos[3][0] = 0.5;
atpos[3][1] = 0.5;
atpos[3][2] = 0.25;
attyp[4] = 1;
atpos[4][0] = 0.;
atpos[4][1] = 2./3.;
atpos[4][2] = 1./3.;
attyp[5] = 1;
atpos[5][0] = 0.5;
atpos[5][1] = 1./6.;
atpos[5][2] = 1./3.;
attyp[6] = 2;
atpos[6][0] = 0.;
atpos[6][1] = 2./3.;
atpos[6][2] = 7./12.;
attyp[7] = 2;
atpos[7][0] = 0.5;
atpos[7][1] = 1./6.;
atpos[7][2] = 7./12.;
attyp[8] = 1;
atpos[8][0] = 0.;
atpos[8][1] = 1./3.;
atpos[8][2] = 2./3.;
attyp[9] = 1;
atpos[9][0] = 0.5;
atpos[9][1] = 5./6.;
atpos[9][2] = 2./3.;
attyp[10] = 2;
atpos[10][0] = 0.5;
atpos[10][1] = 5./6.;
atpos[10][2] = 11./12.;
attyp[11] = 2;
atpos[11][0] = 0.;
atpos[11][1] = 1./3.;
atpos[11][2] = 11./12.;
initialized = 1;
break;
case 5:
memory->create(name,16,"AB:name");
strcpy(name, "AB-B3-primitive");
ntype = 2;
nucell = 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, 3, "AB:atpos");
memory->create(attyp, nucell, "AB:attyp");
attyp[0] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
attyp[1] = 2;
atpos[1][0] = 0.25;
atpos[1][1] = 0.25;
atpos[1][2] = 0.25;
initialized = 1;
break;
default:
break;
}
return;
}
/* -----------------------------------------------------------------------------
* Initialize for L10 lattice
* -------------------------------------------------------------------------- */
void AB::AB_L10()
{
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 AB-L10 cell:\n");
printf(" 1. [001] along z;\n");
printf(" 2. [100] along z;\n");
printf(" 3. [110] along z, [1-10] along y, orthogonal;\n");
printf(" 4. primitive cell;\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.;
// initialize according to surface type
switch (surftype){
case 1:
memory->create(name,12,"AB:name");
strcpy(name, "AB-L10(001)");
ntype = 2;
nucell = 4;
latvec[0][0] = 1.;
latvec[1][1] = 1.;
latvec[2][2] = ca;
memory->create(atpos, nucell, 3, "AB:atpos");
memory->create(attyp, nucell, "AB:attyp");
attyp[0] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
attyp[1] = 1;
atpos[1][0] = 0.5;
atpos[1][1] = 0.5;
atpos[1][2] = 0.;
attyp[2] = 2;
atpos[2][0] = 0.5;
atpos[2][1] = 0.;
atpos[2][2] = 0.5;
attyp[3] = 2;
atpos[3][0] = 0.;
atpos[3][1] = 0.5;
atpos[3][2] = 0.5;
initialized = 1;
break;
case 2:
memory->create(name,14,"AB:name");
strcpy(name, "AB-L10(100)");
ntype = 2;
nucell = 4;
latvec[0][0] = 1.;
latvec[1][1] = ca;
latvec[2][2] = 1.;
memory->create(atpos, nucell, 3, "AB:atpos");
memory->create(attyp, nucell, "AB:attyp");
attyp[0] = 2;
atpos[0][0] = 0.5;
atpos[0][1] = 0.5;
atpos[0][2] = 0.;
attyp[1] = 1;
atpos[1][0] = 0.;
atpos[1][1] = 0.;
atpos[1][2] = 0.;
attyp[2] = 2;
atpos[2][0] = 0.;
atpos[2][1] = 0.5;
atpos[2][2] = 0.5;
attyp[3] = 1;
atpos[3][0] = 0.5;
atpos[3][1] = 0.;
atpos[3][2] = 0.5;
initialized = 1;
break;
case 3:
memory->create(name,12,"AB:name");
strcpy(name, "AB-L10(110)");
ntype = 2;
nucell = 4;
latvec[0][0] = ca;
latvec[1][1] = sqrt(2.);
latvec[2][2] = sqrt(2.)/2.;
memory->create(atpos, nucell, 3, "AB:atpos");
memory->create(attyp, nucell, "AB:attyp");
attyp[0] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
attyp[1] = 1;
atpos[1][0] = 0.;
atpos[1][1] = 0.5;
atpos[1][2] = 0.;
attyp[2] = 2;
atpos[2][0] = 0.5;
atpos[2][1] = 0.75;
atpos[2][2] = 0.5;
attyp[3] = 2;
atpos[3][0] = 0.5;
atpos[3][1] = 0.25;
atpos[3][2] = 0.5;
initialized = 1;
break;
case 4:
memory->create(name,17,"AB:name");
strcpy(name, "AB-L10-primitive");
ntype = 2;
nucell = 2;
latvec[0][0] = 1./sqrt(2.);
latvec[1][1] = 1./sqrt(2.);
latvec[2][2] = ca;
memory->create(atpos, nucell, 3, "AB:atpos");
memory->create(attyp, nucell, "AB:attyp");
attyp[0] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
attyp[1] = 2;
atpos[1][0] = 0.5;
atpos[1][1] = 0.5;
atpos[1][2] = 0.5;
initialized = 1;
break;
default:
break;
}
return;
}
/* -----------------------------------------------------------------------------
* Initialize for a-NiAs lattice
* -------------------------------------------------------------------------- */
void AB::AB_NiAs()
{
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 AB-a-NiAs cell:\n");
printf(" 1. [001] along z, conventional;\n");
printf(" 2. [001] along z, orthogonal;\n");
printf(" 3. [100] along z;\n");
printf(" 4. [110] along z, orthogonal, [1-10] along y;\n");
printf(" 5. [1-10] along z, orthogonal, [110] 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.;
// initialize according to surface type
switch (surftype){
case 1:
memory->create(name,13,"AB:name");
strcpy(name, "AB-NiAs(001)");
ntype = 2;
nucell = 4;
latvec[0][0] = 1.;
latvec[1][0] = -0.5;
latvec[1][1] = sqrt(3.)/2.;
latvec[2][2] = ca;
memory->create(atpos, nucell, 3, "AB:atpos");
memory->create(attyp, nucell, "AB:attyp");
attyp[0] = 1;
atpos[0][0] = 0.;
atpos[0][1] = 0.;
atpos[0][2] = 0.;
attyp[1] = 2;
atpos[1][0] = 1./3.;
atpos[1][1] = 2./3.;
atpos[1][2] = 0.25;
attyp[2] = 1;
atpos[2][0] = 0.;
atpos[2][1] = 0.;
atpos[2][2] = 0.5;
attyp[3] = 2;
atpos[3][0] = 2./3.;
atpos[3][1] = 1./3.;
atpos[3][2] = 0.75;