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 'PAO.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 * .
graphene.fdf
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