X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=vasp_tools%2Fcreate_lattice.c;h=658fdb4c064e8179e82d85ad2721636184b27624;hb=a29f0d8f1217a53ac4e1b90e65d24394f7c8967f;hp=bbcc39eb97ed6733ee8fb1344eeef91f8c2a81a2;hpb=b9c3fc7d4ff67c3b06b12988e6b8b5683af4a2db;p=physik%2Fposic.git

diff --git a/vasp_tools/create_lattice.c b/vasp_tools/create_lattice.c
index bbcc39e..658fdb4 100644
--- a/vasp_tools/create_lattice.c
+++ b/vasp_tools/create_lattice.c
@@ -44,18 +44,19 @@
 
 int main(int argc,char **argv) {
 
-	int i,j,k,l,cnt;
+	int i,j,k,l,cnt,estimated;
 	int x,y,z;
 	t_3dvec basis[3];
 	t_3dvec o[3];
 	t_3dvec dia;
 	t_3dvec r,h;
-	char type,fccdia;
+	char type,fccdia,foa,fixstr[6];
 
-	if(argc!=6) {
+	if(argc<6) {
 		printf("usage: %s type fcc/dia lx ly lz\n",argv[0]);
 		printf("  basis types: 0, 1, 2 (see code)\n");
 		printf("  fcc/dia: 0=fcc, 1=dia\n");
+		printf(" optional: foa (fix outer atoms)\n");
 		return -1;
 	}
 
@@ -66,13 +67,17 @@ int main(int argc,char **argv) {
 	y=atoi(argv[4]);
 	z=atoi(argv[5]);
 
+	foa=0;
+	if(argc==7)
+		foa=1;
+
 	dia.x=0.25;
 	dia.y=0.25;
 	dia.z=0.25;
 
 	if(type=='1') {
-		dia.x=0.5;
-		dia.y=0.0;
+		dia.x=0.0;
+		dia.y=0.5;
 		dia.z=0.25;
 	}
 
@@ -113,23 +118,51 @@ int main(int argc,char **argv) {
 
 	cnt=0;
 
+	estimated=1;
+	if(fccdia=='1') estimated*=2;
+	if(type=='1') estimated*=2;
+	if(type=='2') estimated*=4;
+	estimated*=x*y*z;
+
+	// print POSCAR 'header'
+
+	printf("cubic diamond\n");
+	printf(" 5.429\n");
+
+	v3_scale(&h,&basis[0],x);
+	printf(" %.5f %.5f %.5f\n",h.x,h.y,h.z);
+	v3_scale(&h,&basis[1],y);
+	printf(" %.5f %.5f %.5f\n",h.x,h.y,h.z);
+	v3_scale(&h,&basis[2],z);
+	printf(" %.5f %.5f %.5f\n",h.x,h.y,h.z);
+
+	printf(" %d\n",estimated);
+	printf("selective dynamics\n");
+	printf("direct\n");
+
+	// now print the coordinates
+	
 	for(i=0;i<x;i++) {
 		for(j=0;j<y;j++) {
 			for(k=0;k<z;k++) {
 
 	// first atom (all types)
-	v3_scale(&r,&basis[0],i);
-	v3_scale(&h,&basis[1],j);
-	v3_add(&r,&r,&h);
-	v3_scale(&h,&basis[2],k);
-	v3_add(&r,&r,&h);
-	
-	printf(" %.5f %.5f %.5f T T T\n",r.x/x,r.y/y,r.z/z);
+	r.x=i;
+	r.y=j;
+	r.z=k;
+
+	strcpy(fixstr,"T T T");
+	if(((r.x==0)||(r.y==0)||(r.z==0))&foa)
+		strcpy(fixstr,"F F F");
+	printf(" %.5f %.5f %.5f %s\n",r.x/x,r.y/y,r.z/z,fixstr);
 	cnt+=1;
 
 	// second atom (type 1)
 	if(type=='1') {
 		v3_add(&h,&r,&(o[0]));
+		strcpy(fixstr,"T T T");
+		if(((h.x==0)||(h.y==0)||(h.z==0))&foa)
+			strcpy(fixstr,"F F F");
 		printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
 		cnt+=1;
 	}
@@ -138,6 +171,9 @@ int main(int argc,char **argv) {
 	if(type=='2') {
 		for(l=0;l<3;l++) {
 			v3_add(&h,&r,&(o[l]));
+			strcpy(fixstr,"T T T");
+			if(((h.x==0)||(h.y==0)||(h.z==0))&foa)
+				strcpy(fixstr,"F F F");
 			printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
 			cnt+=1;
 		}
@@ -155,21 +191,25 @@ int main(int argc,char **argv) {
 			for(k=0;k<z;k++) {
 
 	// first atom (all types)
-	v3_scale(&r,&basis[0],i);
-	v3_scale(&h,&basis[1],j);
-	v3_add(&r,&r,&h);
-	v3_scale(&h,&basis[2],k);
-	v3_add(&r,&r,&h);
+	r.x=i;
+	r.y=j;
+	r.z=k;
 
 	// add the diagonal
 	v3_add(&r,&r,&dia);
 	
+	strcpy(fixstr,"T T T");
+	if(((r.x==0)||(r.y==0)||(r.z==0))&foa)
+		strcpy(fixstr,"F F F");
 	printf(" %.5f %.5f %.5f T T T\n",r.x/x,r.y/y,r.z/z);
 	cnt+=1;
 
 	// second atom (type 1)
 	if(type=='1') {
 		v3_add(&h,&r,&(o[0]));
+		strcpy(fixstr,"T T T");
+		if(((h.x==0)||(h.y==0)||(h.z==0))&foa)
+			strcpy(fixstr,"F F F");
 		printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
 		cnt+=1;
 	}
@@ -178,6 +218,9 @@ int main(int argc,char **argv) {
 	if(type=='2') {
 		for(l=0;l<3;l++) {
 			v3_add(&h,&r,&(o[l]));
+			strcpy(fixstr,"T T T");
+			if(((h.x==0)||(h.y==0)||(h.z==0))&foa)
+				strcpy(fixstr,"F F F");
 			printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
 			cnt+=1;
 		}
@@ -191,7 +234,10 @@ int main(int argc,char **argv) {
 	}
 
 
-	printf("\ntotal: %d ions\n\n",cnt);
+	if(estimated!=cnt) {
+		printf("\nWARNING! counted %d ions and estimated %d ions\n\n",
+		       cnt,estimated);
+	}
 
 	return 0;
 }