Dear N H, Then,how to set the valid value of PAO.Energyshift for materials like graphene? Is ther any formula to calculate the value of PAO.Energyshift? Thx!
xiaolin, from ZJU 2011/1/19 N H <[email protected]> > 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 >> >> >> * >> >> . >> >> > >
