[Wien] question

[Peter Blaha]

         Energy to separate low and high energystates:   -0.20423
         Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL001:  1.0243 -6.1071    3.0252 -3.7055    0.0384 -0.9443    0.0060 -0.9511
         Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
:EPH001:  0.1318  0.0081    0.1689  0.0848    4.7638  0.1523    0.0348  0.1462

No the difference between EPH and EPL is NOT related to spin, but to two
"energy-regions", the High region (just below EF) and the Low region (below
the energy printed in the first line above.
It is used to determine good energy parameters (i.e. the center of gravity of a certain
l-character in the DOS, splitted into valence and semicore regions).

In a spin-polarized calc. you will find 2 :EPH001 lines per scf-cycle, first one
for spin-up, second for spin-dn.

hazem salem schrieb:
> 
> 
> Dear  wien users:
> 
>                        I want to ask about the :EPHxx and :EPLxx values 
> , are  these values related to spin of the atom, i mean is the 
> difference of these two values are related to the spin??
>  
> Best wishes
> Hazem 
>  
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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