X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=vasp_tools%2Fcreate_lattice.c;fp=vasp_tools%2Fcreate_lattice.c;h=658fdb4c064e8179e82d85ad2721636184b27624;hp=0000000000000000000000000000000000000000;hb=6e6d7126ea9a845f11637d8e1b8eb2b570ac4dc9;hpb=97dc63eb6a519b8e1f4fbfaa9760dd94539436b0

diff --git a/vasp_tools/create_lattice.c b/vasp_tools/create_lattice.c
new file mode 100644
index 0000000..658fdb4
--- /dev/null
+++ b/vasp_tools/create_lattice.c
@@ -0,0 +1,243 @@
+/*
+ * create lattice (for usage in vasp POSCAR file)
+ *
+ * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
+ *
+ */
+
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include <math.h>
+#include "../math/math.h"
+
+/*
+ * lattice types:
+ *
+ * there is fcc/diamond/zincblende only!
+ *
+ * basis:
+ *
+ * 0: <0.5 0.5 0> <0 0.5 0.5> <0.5 0 0.5> contains 2 atoms
+ * 1: <0.5 -0.5 0> <0.5 0.5 0> <0 0 1> contains 4 atoms
+ * 2: <1 0 0> <0 1 0> <0 0 1> contains 8 atoms
+ *
+ * atoms:
+ *
+ * - type 0:
+ *   1st fcc: <0 0 0>
+ *   2nd fcc: <0.25 0.25 0.25>
+ *   -> diag: <0.25 0.25 0.25>
+ *
+ * - type 1:
+ *   1st fcc: <0 0 0> <0.5 0.5 0.5>
+ *   2nd fcc: <0.5 0 0.25> <1.0 or 0.0 0.5 0.75>
+     -> diag: <0.5 0 0.25>
+ *
+ * - type 2:
+ *   1st fcc: <0 0 0> <0.5 0.5 0> <0.5 0 0.5> <0 0.5 0.5>
+ *   2nd fcc: <0.25 0.25 0.25> <0.75 0.75 0.25> <0.75 0.25 0.75>
+ *            <0.25 0.75 0.75>
+ *   -> diag: <0.25 0.25 0.25>
+ *
+ */
+
+int main(int argc,char **argv) {
+
+	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,foa,fixstr[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;
+	}
+
+	type=argv[1][0];
+	fccdia=argv[2][0];
+
+	x=atoi(argv[3]);
+	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=0.0;
+		dia.y=0.5;
+		dia.z=0.25;
+	}
+
+	memset(basis,0,3*sizeof(t_3dvec));
+	memset(o,0,3*sizeof(t_3dvec));
+
+	if(type=='0') {
+		basis[0].x=0.5;
+		basis[0].y=0.5;
+		basis[1].y=0.5;
+		basis[1].z=0.5;
+		basis[2].x=0.5;
+		basis[2].z=0.5;
+	}
+
+	if(type=='1') {
+		basis[0].x=0.5;
+		basis[0].y=-0.5;
+		basis[1].x=0.5;
+		basis[1].y=0.5;
+		basis[2].z=1.0;
+		o[0].x=0.5;
+		o[0].y=0.5;
+		o[0].z=0.5;
+	}
+
+	if(type=='2') {
+		basis[0].x=1.0;
+		basis[1].y=1.0;
+		basis[2].z=1.0;
+		o[0].x=0.5;
+		o[0].y=0.5;
+		o[1].x=0.5;
+		o[1].z=0.5;
+		o[2].y=0.5;
+		o[2].z=0.5;
+	}
+
+	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)
+	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;
+	}
+
+	// face centered atoms (type 2)
+	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;
+		}
+	}
+
+			}
+		}
+	}
+
+	// second fcc lattice
+	if(fccdia=='1') {
+
+	for(i=0;i<x;i++) {
+		for(j=0;j<y;j++) {
+			for(k=0;k<z;k++) {
+
+	// first atom (all types)
+	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;
+	}
+
+	// face centered atoms (type 2)
+	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;
+		}
+	}
+
+			}
+		}
+	}
+
+
+	}
+
+
+	if(estimated!=cnt) {
+		printf("\nWARNING! counted %d ions and estimated %d ions\n\n",
+		       cnt,estimated);
+	}
+
+	return 0;
+}