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
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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]>
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
.
