Pavan, Even after the first CG the forces are too high. There is something wrong with your starting geometry. Two of your lattice vectors are the same, and it looks like the program is assigning its own lattice parameters to your system. Chris
On 30 August 2010 12:39, Pavan K. Pillalamarri <topavanku...@yahoo.co.in>wrote: > Dear Siesta Users, > > I am new to SIESTA. I am trying to run a geometry optimization of AlN > wurtzite bulk. > The Pseudopotentials I am using are of the TM2 flavor (PBE with core > corrections). > After 200 CG moves I find that the forces on these atoms are too high. Can > someone please point out if something is wrong with my input file. > > Thanks!! > > best, > > Pavan. >
