I am trying to perform Ab Initio molecular dynamics simulation for liquid 5-component system (TiZrNbHfTa alloy). And when I'm trying to perform it with the default value of PAO.Splitnorm (=0.15), SIESTA tells me that "minimum split_norm parameter = 0.51934, will not be able to generate orbital with split_norm = 0.15 " . Of course I can just change this value in the input *.fdf file and set it, for example =0.52, but SIESTA manual points that sensible value of this parameter should be less than 0.5. Thx!
Hi,
You always need to test you basis. You need to play around PAO.EnergyShift and PAO.SplitNorm. You have a "heavier" alloy. The following link might be helpful
https://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/Basis/Split-Norm/SplitNorm.pdf
Regards,
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