[Pw_forum] about the generation of the pseudopotential

li yan liyanpcl at yahoo.com.cn
Thu Dec 8 02:49:09 CET 2005


  dear all,
     i followed the examples about the generation of the pseudopotential given by 3.0.
      in the generation part, for Al, the configuration is [Ne] 3s2 3p1 3d-1,   is the number which flags the unbound state fixed to -1 or any negtive number?  
     In the test part, the configuration is  [Ne] 3s2 3p1 3d 0. why this config is different from that in the generation part?
    in the inputp,  how can i determin the rcut, ener and the unboud states' ocs? and why the rcut is equel to the rcutus.  as far as i know, the rcutus is larger than rcut.
   regards.   
    
   


		
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