Ram, Most likely you have included more atoms than there should be in the unit cell, for example the ones belonging to an adjacent unit cell (as most crystal viewing tools do). Carefully examine the atoms at the border of your unit cell and remove the extra ones. As siesta uses periodic cells, these atoms overlap and give you the error you have mentioned.
Prat On Thu, Apr 14, 2011 at 1:51 PM, janakiraman balachandran <[email protected] > wrote: > Hi > I'm trying to run a Au unit cell in siesta. However i'm getting a warning > stating the atoms on opposite surfaces are too close (distance 0). > Subsequently i get an error that says the leading minor is not positive > definite and hence diagonalization cannot be performed. I'm very sure that i > have used the correct Lattice distance. I'm not sure what causes the > problem. I have attached the fdf file. I have commented the * > kgrid_Monkhorst_Pack* and* BandLines*. But even with them uncommented, i > get the same error > > I need to make it work as soon as possible. Hence any help to sort this > problem would be greatly appreciated > > Thank you > > Regards > Ram >
