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
adenine-au.fdf
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