Thank you. I realise the rather juvenile mistake. All seems to work fine now.
Thanks Sridhar 2009/2/13 Javad Hashemi <j...@fyslab.hut.fi>: > Hello Sridhar > > You have 25 coordinates. > > Javad > > > On Fri, 13 Feb 2009, Sridhar Neelamraju wrote: > >> 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 >> >
