Hi Thanks for the reply. I use one unit cell of FCC. It has 14 Au atoms. Infact i visualized them using molden and computed the distance. I dont see anything wrong with the input
Ram On Thu, Apr 14, 2011 at 5:07 PM, Prathibha Ramaprasad <[email protected]>wrote: > 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 >> > >
