[Pw_forum] Re: Help: the error of computaion single atom

[shangyi]

Dear Ding and Eyvaz:
   Thanks for your advice! The calculation of free N atom with spin is OK with your help! And I test the calculation with and without some key-words "nosym and occupation":
   1. without "nosym=.true. and occupation='tetrahedra'" the energy is -19.49051771 ryd
   2. with    "nosym=.true."                             the energy is -19.49051771 ryd
   3. with    "occupation='tetrahedra'"                  the energy is -19.49051770 ryd
   4. with    "nosym=.true. and occupation='tetrahedra'" the energy is -19.49051771 ryd
so there is no difference among the energy results with or without those keywords! Maybe these key-words are optional in the atom calculation case. 
   Thanks!
   Best wishes!
 		
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