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专业: 基础物理学

[求助] 大家能不能帮我看看这个程序，我用的是DEV-C++，但是一运行就报错

#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include <iostream.h>
#include <fstream.h>

#define NKPTS_MAX 10000
#define NBANDS_MAX 200

int main ( int argc, char *argv[])
{
if( argc < 4)
{
printf("should be like: \n"

;
printf("./a.out nkx nky nkz \n"

;
exit(0);
  }
  int nkx, nky,nkz;
  nkx=atoi(argv[1]);
  nky=atoi(argv[2]);
  nkz=atoi(argv[3]);

  fstream fid;
  fid.open("OUTCAR",ios::in);
  if ( !fid  )
  {
printf("cant open OUTCAR\n"

;
exit(0);
}

char str[255], stmp[255];

//keyword1[]="NKPTS";
int NKPTS,NBANDS;
do {
fid.getline(str,255);
if(strstr(str,"NKPTS"

!= NULL )
{
printf("str=%s\n", str);
   sscanf(str,"%s%s%s%d",stmp,stmp,stmp,&NKPTS);
   sscanf(str,"%s%s%s%s%s%s%s%s%s%s%s%s%s%s%d",stmp,stmp,stmp,stmp,stmp,stmp,stmp,stmp,stmp,stmp,stmp,stmp,stmp,stmp,&NBANDS);
   printf("NKPTS: %d, NBANDS: %d\n",NKPTS,NBANDS);
   break;
}
}while( !fid.eof()) ;

float A[3][3], B[3][3];
do {
fid.getline(str,255);
if(strstr(str,"reciprocal lattice vectors"

!= NULL )
{
   for(int i=0;i<3;i++)
   {
fid.getline(str,255);
      sscanf(str,"%f%f%f%f%f%f",&A[0],&A[1],&A[2],&B[0],&B[1],&B[2]);
   }
   printf("A1: %f %f %f \n",A[0][0],A[0][1],A[0][2]);
   printf("A2: %f %f %f \n",A[1][0],A[1][1],A[1][2]);
   printf("A3: %f %f %f \n",A[2][0],A[2][1],A[2][2]);
   printf("B1: %f %f %f \n",B[0][0],B[0][1],B[0][2]);
   printf("B2: %f %f %f \n",B[1][0],B[1][1],B[1][2]);
   printf("B3: %f %f %f \n",B[2][0],B[2][1],B[2][2]);

   break;
}
}while( !fid.eof());

float Ef;
do {
fid.getline(str,255);
if(strstr(str,"E-fermi" != NULL )
{
      printf("str=%s\n", str);
   sscanf(str,"%s%s%f",stmp,stmp,&Ef);
   printf("Ef: %f\n",Ef);
   break;
}
}while( !fid.eof()) ;

fid.getline(str,255);
fid.getline(str,255);

float kpt[NKPTS_MAX][3];
float Egv[NKPTS_MAX][NBANDS_MAX];
for(int ik =0; ik < NKPTS; ik++)
{
      // k-point 1: kx ky kz
      fid.getline(str,255);
      sscanf(str,"%s%s%s%f%f%f",stmp,stmp,stmp,&kpt[ik][0],&kpt[ik][1],&kpt[ik][2]);
      fid.getline(str,255);

for(int ib=0;ib<NBANDS;ib++)
{
int bandno,occ;
      fid.getline(str,255);
            sscanf(str,"%d%f%f",&bandno,&Egv[ik][ib],&occ);
   //       printf("%d %d : %f\n", ik,ib,Egv[ik][ib]);
}

      fid.getline(str,255);
}

  fid.close();

  // find those cross Ef

int Nf=0;
static int nstore[NBANDS_MAX];
for( int ib =0 ; ib < NBANDS; ib ++)
  {
float vmin=10000, vmax=-10000;
      for( int ik =0 ; ik < NKPTS ; ik++ )
      {
if ( Egv[ik][ib] < vmin)
               { vmin = Egv[ik][ib];}
if( Egv[ik][ib] > vmax )
  { vmax= Egv[ik][ib];}
}
if( vmax > Ef && vmin < Ef)
{ nstore[Nf++]=ib; }

  }
  int ib;
  float Egvf[NKPTS][Nf];
  for(int i=0; i<Nf; i++)
  {
ib=nstore;
      for( int ik=0 ; ik < NKPTS ; ik ++ )
{
      Egvf[ik]=Egv[ik][ib];
}
  }

//save to bxsf

FILE *fid2;
fid2=fopen("FS.bsxf","w";
if( fid2 == NULL)
{
   printf( "can't create fout: FS.bsxf\n";
   exit(0);
}

fprintf(fid2,"BEGIN_INFO\n";
fprintf(fid2,"  Fermi Energy: %7.5f\n",Ef);
fprintf(fid2,"END_INFO\n";

fprintf(fid2,"\n";

fprintf(fid2,"BEGIN_BLOCK_BANDGRID_3D\n";
fprintf(fid2,"  one_word_comment \n";
fprintf(fid2,"  BEGIN_BANDGRID_3D\n";
fprintf(fid2,"  %d \n",Nf);
fprintf(fid2," %d %d %d \n",nkx,nky,nkz);
fprintf(fid2," 0 0 0\n"; // origin Gamma
fprintf(fid2," %f %f %f \n", B[0][0],B[0][1],B[0][2]);//Vec(1,);
fprintf(fid2," %f %f %f \n", B[1][0],B[1][1],B[1][2]);
fprintf(fid2," %f %f %f \n", B[2][0],B[2][1],B[2][2]);

int ik = 0;
for(int i=0; i < Nf; i++)
{
fprintf(fid2, " BAND: %d \n",nstore+1);
for(int ix=0 ; ix < nkx; ix ++)
{
for(int  iy=0 ; iy < nky; iy ++)
      {
         for(int iz=0 ; iz <nkz; iz++)
{
            fprintf(fid2,"  %f  ",Egvf[ik++]);
         }
         fprintf(fid2,"\n";
      }
      fprintf(fid2,"\n";
}

}

fprintf(fid2,"  END_BANDGRID_3D\n";
fprintf(fid2,"END_BLOCK_BANDGRID_3D\n";

fclose(fid2);

}