Dear Sridhar In your file the number of atoms is 27 NumberOfAtoms 27 but in the block AtomicCoordinatesAndAtomicSpecies there is only 25 atoms
Best regards Ramiro Cardona 2009/2/13 Sridhar Neelamraju <neelamraju.srid...@gmail.com> > Hello all, > I have just started using Siesta. I am attaching my input file. My > system is basically an organic molecule with gold clusters on either > side (27 atoms in > total) and I want to do a PDOS calculation for this. > > Now, the problem is that the siesta does not like my input file. I get > an error from Coor.F saying > ¨At line 182 of Coor.F > Fortran runtime error: Bad real number in item 1¨. > > Line 182 of the code reads some variable called ¨iunit¨, an integer! I > assume not being able to read this is causing a problem. > > It does recognise the xyz format. I have compared the the > AtomicCoordinatesAndAtomicSpecies block with the samples given. I dont > see what is going wrong. Could this be because of the value I give to > the latticeconstant? Any help is much appreciated. > > Also, does it help to use the z-matrix formulation? I find it easier > to work with xyz formats. > > Thanks > Sridhar >
