Are you doing a bulk calculation? There should be only one atom in one unit cell of FCC according to your input cell parameters (at [0, 0, 0]). Looking at the warnings in your output, many of the atoms are repeated (they are exactly the same atom).
Dangxin ________________________________ From: janakiraman balachandran <jana...@umich.edu> To: siesta-l@uam.es Cc: Prathibha Ramaprasad <prama...@asu.edu> Sent: Thu, April 14, 2011 3:19:39 PM Subject: Re: [SIESTA-L] Au unit cell not converging 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 <prama...@asu.edu> 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 <jana...@umich.edu> >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 andBandLines. 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 >> >
