[Wien] Re: 4p energy so low and unaligned (hao)

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Dear Prof. P.Blaha:

  Thank you so much for your answer. But there is still something to
discuss. I really know that  separation energy will be changed only when
core charge leaks out of MT-sphere which can be checked in last iteration of
every atom in file outputst. But as for this case, the value 6.0 is ok and I
have not changed that. Also I find an interesting thing. I calculated Ge3N4
first using the structure data from other’s result, and got no problem like
this, but after mini and using new structure, I have got this. There is so
tiny change ( 0.0001 magnitude) for structure between old and new structure.
By the way as you said, 3p is put into valence band , so where is 4p states
in scf file after mini? Would you please help me?  Here is the scf file
before mini

ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ge

          OVERALL ENERGY PARAMETER IS    0.3000

          OVERALL BASIS SET ON ATOM IS LAPW

          E( 2)=   -1.3750   E(BOTTOM)=   -2.210   E(TOP)=   -0.540

             APW+lo

          E( 2)=    0.3000

             LOCAL ORBITAL

          E( 0)=    0.3000

             APW+lo

          E( 1)=    0.3000

             APW+lo



Thank you very much



Hao





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