snew(nu,teller/2);
/* Now compute solid (2) and diffusive (3) components */
fp = xvgropen(opt2fn("-dos",NFILE,fnm),"Density of states",
- "\\f{12}n\\f{4} (1/ps)","\\f{4}S(\\f{12}n\\f{4})",oenv);
+ "E (cm\\S-1\\N)","\\f{4}S(\\f{12}n\\f{4})",oenv);
xvgr_legend(fp,asize(DoSlegend),DoSlegend,oenv);
for(j=0; (j<teller/2); j++)
{
- nu[j] = j/dt;
+ nu[j] = j/(t1-t0);
dos[3][j] = DoS0/(1+sqr(DoS0*M_PI*nu[j]/(6*f*Natom)));
dos[2][j] = dos[1][j]-dos[3][j];
- fprintf(fp,"%10g %10g %10g %10g\n",nu[j],dos[1][j],
- dos[2][j],dos[3][j]);
+ fprintf(fp,"%10g %10g %10g %10g\n",nu[j]*PLANCK*83.593,
+ dos[1][j],dos[2][j],dos[3][j]);
}
fclose(fp);