2 * posic.c - precipitation process of silicon carbide in silicon
4 * author: Frank Zirkelbach <hackbard@hackdaworld.org>
10 #include "init/init.h"
11 #include "visual/visual.h"
15 int main(int argc,char **argv) {
27 char fb[32]="saves/fcc_test";
31 rand_init(&random,NULL,1);
32 random.status|=RAND_STAT_VERBOSE;
42 printf("placing silicon atoms\n");
43 count=create_lattice(DIAMOND,Si,M_SI,LC_SI,a,b,c,&si);
45 printf("setting thermal fluctuations\n");
46 thermal_init(si,&random,count,t);
51 visual_atoms(&vis,0.0,si,count);
53 /* check kinetic energy */
55 e=get_e_kin(si,count);
56 printf("kinetic energy: %f\n",e);
57 printf("3/2 N k T = %f\n",1.5*count*K_BOLTZMANN*t);
66 //printf("starting velocity verlet: ");
69 //for(runs=0;runs<RUNS;runs++) {
74 * r(t+h) = r(t) + h * dr/dt|t + h^2/2m * F(t)
75 * dr/dt|(t+h) = dr/dt|t + h/2m * (F(t) + F(t+h))
78 //for(i=0;i<amount_si;i++) {
79 // /* calculation of new positions r(t+h) */
80 // si[i].x+=si[i].vx*tau;
81 // si[i].y+=si[i].vy*tau;
82 // si[i].z+=si[i].vz*tau;
83 // si[i].x+=(tau2*si[i].fx/m2);
84 // if(si[i].x>LX) si[i].x-=LEN_X;
85 // else if(si[i].x<-LX) si[i].x+=LEN_X;
86 // si[i].y+=(tau2*si[i].fy/m2);
87 // if(si[i].y>LY) si[i].y-=LEN_Y;
88 // else if(si[i].y<-LY) si[i].y+=LEN_Y;
89 // si[i].z+=(tau2*si[i].fz/m2);
90 // if(si[i].z>LZ) si[i].z-=LEN_Z;
91 // else if(si[i].z<-LZ) si[i].z+=LEN_Z;
92 // /* calculation of velocities v(t+h/2) */
93 // si[i].vx+=(tau*si[i].fx/m2);
94 // si[i].vy+=(tau*si[i].fy/m2);
95 // si[i].vz+=(tau*si[i].fz/m2);
96 // /* reset of forces */
101 // for(i=0;i<amount_si;i++) {
102 // /* calculation of forces at new positions r(t+h) */
103 // for(j=0;j<i;j++) {
104 // deltax=si[i].x-si[j].x;
105 // if(deltax>LX) deltax-=LEN_X;
106 // else if(-deltax>LX) deltax+=LEN_X;
107 // deltax2=deltax*deltax;
108 // deltay=si[i].y-si[j].y;
109 // if(deltay>LY) deltay-=LEN_Y;
110 // else if(-deltay>LY) deltay+=LEN_Y;
111 // deltay2=deltay*deltay;
112 // deltaz=si[i].z-si[j].z;
113 // if(deltaz>LZ) deltaz-=LEN_Z;
114 // else if(-deltaz>LZ) deltaz+=LEN_Z;
115 // deltaz2=deltaz*deltaz;
116 // distance=deltax2+deltay2+deltaz2;
117 // if(distance<=R2_CUTOFF) {
118 // tmp=1.0/distance; // 1/r^2
120 // tmp*=tmp; // 1/r^4
121 // lj1*=tmp; // 1/r^6
122 // tmp*=tmp; // 1/r^8
124 // lj1*=tmp; // 1/r^14
128 // si[i].fx-=lj*deltax;
129 // si[i].fy-=lj*deltay;
130 // si[i].fz-=lj*deltaz;
131 // si[j].fx+=lj*deltax;
132 // si[j].fy+=lj*deltay;
133 // si[j].fz+=lj*deltaz;
137 // for(i=0;i<amount_si;i++) {
138 // /* calculation of new velocities v(t+h) */
139 // si[i].vx+=(tau*si[i].fx/m2);
140 // si[i].vy+=(tau*si[i].fy/m2);
141 // si[i].vz+=(tau*si[i].fz/m2);
146 // /* rasmol script & xyz file */
147 // sprintf(xyz,"./saves/si-%.15f.xyz",time);
148 // sprintf(ppm,"./video/si-%.15f.ppm",time);
149 // fd1=open(xyz,O_WRONLY|O_CREAT|O_TRUNC);
151 // perror("rasmol xyz file open");
154 // dprintf(fd2,"load xyz %s\n",xyz);
155 // dprintf(fd2,"spacefill 200\n");
156 // dprintf(fd2,"rotate x 11\n");
157 // dprintf(fd2,"rotate y 13\n");
158 // dprintf(fd2,"set ambient 20\n");
159 // dprintf(fd2,"set specular on\n");
160 // dprintf(fd2,"zoom 400\n");
161 // dprintf(fd2,"write ppm %s\n",ppm);
162 // dprintf(fd2,"zap\n");
163 // dprintf(fd1,"%d\nsilicon\n",amount_si+9);
164 // for(i=0;i<amount_si;i++)
165 // dprintf(fd1,"Si %f %f %f %f\n",
166 // si[i].x,si[i].y,si[i].z,time);
167 // dprintf(fd1,"H 0.0 0.0 0.0 %f\n",time);
168 // dprintf(fd1,"He %f %f %f %f\n",LX,LY,LZ,time);
169 // dprintf(fd1,"He %f %f %f %f\n",-LX,LY,LZ,time);
170 // dprintf(fd1,"He %f %f %f %f\n",LX,-LY,LZ,time);
171 // dprintf(fd1,"He %f %f %f %f\n",LX,LY,-LZ,time);
172 // dprintf(fd1,"He %f %f %f %f\n",-LX,-LY,LZ,time);
173 // dprintf(fd1,"He %f %f %f %f\n",-LX,LY,-LZ,time);
174 // dprintf(fd1,"He %f %f %f %f\n",LX,-LY,-LZ,time);
175 // dprintf(fd1,"He %f %f %f %f\n",-LX,-LY,-LZ,time);
180 // /* increase time */
187 // printf(" done\n");