Dears, It's very kind of you! I'll try as you mentioned. xiaolin, from ZJU
2011/1/19 Ricardo Faccio <[email protected]> > Dear > Do you really know the effect of the pao.energyshift flag? As explained in > the userguide this energy allows you to control the extension of your basis, > just by giving an energy, which is inversely proportional to the real space > extension of your basis. So, big pao.energy values-> small basis ...and so > on ....In my case, I found 50 meV good for calculations involving graphene > Regarding your optical case, i didn't follow your emails... But, Did you > increase the number of optical bands? > And/or change the optical meshcutoff? > Regards > Ricardo > > -------------------------------------------- > Dr. Ricardo Faccio > Prof. Adj. de Física > > Av. Gral. Flores 2124. CC 1157. CP 11800. > Phone: + 598 2 924 9859 > Fax: + 598 2 924 1906 > Web: <http://cryssmat.fq.edu.uy/ricardo/ricardo.htm> > http://cryssmat.fq.edu.uy/ricardo/ricardo.htm > --------------------------------------------- > > El 19/01/2011, a las 10:05, lin xiao <[email protected]> escribió: > > 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]>[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]> >> [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 >>> >>> >>> * >>> >>> . >>> >>> >> >> >
