Dear Hongyi, This input file is wrong in format, at least, the following block should > looks like: > > %block AtomicCoordinatesAndAtomicSpec**ies > 2.26130498 -0.71988749 2.49378713 1 > ... > %endblock AtomicCoordinatesAndAtomicSpec**ies > > Perhaps siesta will just ignore the fields which appeared in the original > one. But it's a non-standard example. >
The last part of the lines are just comments (in this case atom number and species) and are ignored by Siesta. > > In addition, this input file will give the following errors when running it > with siesta-3.0-rc2: > > ------------ > MINVEC: BASIS VECTORS ARE LINEARLY DEPENDENT > ------------ > > But I don't know how to re-correct it ;-( > Since the C60 is non-periodic you can specify the basis-vector as whatever you like, as long as the box is large enough to fit the whole C60 molecule. Best Regards Henrik
