800meV is too much... the basis you get from it is probably spoiled. On Wed, Jan 19, 2011 at 12:39 PM, lin xiao <[email protected]> wrote:
> Dears, > When running optical module of siesta, I need to set the > parameter-'PAO.Energyshift'. > When i set 'PAO.EnergyShift 600 meV'(or even smaller),it runs well. > But when i set 'AO.EnergyShift 800 meV' (or even bigger) > siesta will give a fault warning like this: > * > * > * > [yangxu@WimaxServer 20110119-12]$ forrtl: severe (174): SIGSEGV, > segmentation fault occurred > Image PC Routine Line Source > > siestaP 0894A3A1 Unknown Unknown Unknown > siestaP 0881C49B Unknown Unknown Unknown > siestaP 0883EE95 Unknown Unknown Unknown > siestaP 0896F40A Unknown Unknown Unknown > > [3] - Segmentation fault /opt/siesta-3.0-rc2/bin/siestaP < > graphene.fdf > graphene.out > What is wrong with it?What should i do,if i want to run optical module with > big value of PAO.Energyshift,for instance 1500mev? > Do I need to improve the value of other parameters in '.fdf' file. > Here is my fdf file.Hope you check it for me. > And thx in advance! > > xiaolin, fromZJU > > > * > > . > >
