[Wien] "R0 too large"----"SELECT - Error"

[Peter Blaha]

As was already mentioned in previous answers to this topic (PLRASE CHECK PREVIOUS POSTINGS !!)

a) I'd like to know "how exactly one can produce" a struct-file with w2web, which does NOT have the correct R0.
   (Whenever I try to generate a case.struct file from scratch, I will get the correct R0, so I cannot "fix" the problem).

b) The "select" error does not have anything to do with the R0 problem. Most likely your struct file
is not corrrect or you have made some other mistake.


Am 17.06.2011 00:41, schrieb MingWenmei:
> Dear all,
> 
> Recently I started using Wien2k_11_1 for the band-structure of HgS, even I generated the structure by w2web i was always reminded R0 for Hg is too large: the R0 automatically 
> generated from w2web is 0.0001 for Hg. so I gradually deduced R0 to 0.000005 at which the "R0 too large" complain disappeared. However starting from the scf calculation I cannot 
> even successfully get through lapw1:
> LAPW0 END
> SELECT - Error
> SELECT - Error
> SELECT - Error
> SELECT - Error
> I tried to adjust the linear energy of semi-core state, but I did not work at all.
> 
> Then I changed R0 for Hg to 0.00001 in case.struct and did the initialization again, the this time the scf calculation goes very smooth, but "R0 too large" complain was still 
> there. I thus become concerned with the reliability of my calculation with "R0 too large" complain even eventually I am able to get the converged result.
> 
> I checked these input files especially case.in1 ! for both the situations: they are exactly the same. Linear Energies are identical.
> 
> The last version of wien2k I had is Wien2k_09. Since I was never complained about "R0 too large", so I did not pay any attention to the magnitude of R0 and everything seems OK. I 
> am thinking that such R0 inspection for lstart might be latest feature for wien2k.
> 
> Any suggestions are highly appreciated and thanks a lot.
> 
> Ming
> 
> 
> 
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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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