[Wien] large E-cut is necessary in SO?

[Chur Allen]

Thanks for your reply. Actually, I can get a converge result by varying Emax 
from 3.0 to 10.0 in method 1, and  it  convergy to almost the same energy 
with method 2.I think the results are stable. I want to ask, In a SO 
calculation, a Emax of 3.0 is porper? A large Emax is always required?
in what conditions it doesn't work?
Also, what causes the split of d-peaks in DOS instead of p-peaks in 2 and 3 
(also in 1 by 10.0 afterwards) ,can you give me some hints? I really 
appreciate your help!:)


>>     I am doing a calculation with PbTe spin orbit coupling. I calculated 
>>their energy gap.I used 3 methods as follows:
>>1. set p-1/2 zero, E-cut is 3.0
>>2. set p-1/2 zero, E-cut is 10.0
>>3.add p-1/2 LO for Pb. E-cut is 3.0
>>
>>  in my opinion, the 2 and 3 should be better and they are almost the 
>>same.However,their results are only a half of the 1, which is close to the 
>>experimental value.but I  think the 1 is just a coincidence.Which result 
>>should i believe?why?Thanks for your suggestions.
>>btw. The DOS of 1 and 3 is different, a spliting of d-DOS for Pb is 
>>noticed.
>
>Regardless whether a result is physically meaningfull or not, it first 
>should be numerically stable (=converged). Convince yourself that you can 
>go from result 1 to result 2 by varying Emax from 3.0 to 13.0 in steps of 
>2. Does this converge to always the same numbers at some point between 3 
>and 10? If so, then you can safely ignore result 1 as being unconverged.
>
>Stefaan
>
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