I would suggest you to take a look in the Manual ... all the answers you need are there!
But I will give one for free this time :) ... My experience says that 0.001 Ry is ok even for calculating frequencies ... if you dont need such accuracy, 0.005 or even 0.01 should be more or less ok. Still : TAKE A LOOK ON THE MANUAL! Cheers On Wed, Jan 19, 2011 at 1:05 PM, lin xiao <[email protected]> wrote: > 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 >>> >>> >>> * >>> >>> . >>> >>> >> >> >
