#include #include #include #include #include #include #include using namespace std; int main(int argv, char *argc[]){ if(argv < 3){ cerr << "NEED INPUT POSITION and INPUT file\n"; exit(1); } int index_i = atoi(argc[1]); string str; ifstream inp; inp.open(argc[2]); ofstream out; out.open("POSCAR"); for(int i = 0 ; i < 33; i++){ getline(inp,str); out< t2b line and n=2 is brg line //NOTHING TO DO HERE double x = 1./9. * nx; double y = 1./8. * ny; // double z = index_i*0.1 - 3.65 + zshift*Lz; double z = index_i*0.0025 + zshift*Lz + 0.0025; double zc = z/Lz; out << " " << setprecision(16) << fixed << setw(18) << x << " " << setw(18) << y << " " << setw(18) << zc << " F F F \n"; }