[Wien] LAPW2: semicore band-ranges too large

[Peter Blaha]

As I said, iqtlsave should ONLY be used in very special cases (high 
pressure). It usually is a hint for ghostbands and one should not switch 
it of.

I don't think the problems come from a not optimized structure, except 
when the positions would be extremely wrong.

The RMTs are probably ok.

When I say, you should remove the lo for C, l=0, I meant to remove the 
line with l=0 and 0.30 as energy parameter, but keep the line with -0.7xx.

PS: I hope you reduced RKMax to 3 (or for the beginning to save time 
during crude position optimization even 2.75)

Am 26.09.2017 um 19:31 schrieb Luis Ogando:
> Dear Prof. Blaha,
> 
>     Thank you very much for your response !
>     The molecule has 100 atoms and the only symmetry operation is 
> identity. You can imagine the computation time required for 
> optimization. I turned "iqtlsave" off during optimization in order to 
> avoid interruption due to fortuitous atom displacement. Anyway, after 
> getting the relaxed structure, I turned it on again (and got the problem).
>     The RMT's I am using are 1.25 (C), 1.24 (N) and 0.67 (H). These 
> values were suggested by init_lapw.
>     As you previewed, l=0 local orbitals for C are problematic and I 
> removed them during optimization. I also removed the l=0 local orbitals 
> for N and kept the same basis set for the next calculations, with the 
> optimized structure.
>     I believe that it is important to say that I got the error message 
> on the SCF cycle number 25 after energy convergence on cycle 23 (-ec 
> 0.0001 -cc 0.0001). During optimization I used  "-ec 0.001 -cc 0.001 -fc 
> 1.0"  . Do you believe that the problem can be related to a "non" fully 
> relaxed structure ?
>     Thank you again !
>     All the best,
>                  Luis
> 
> 
> 2017-09-25 16:57 GMT-03:00 Peter Blaha <pblaha at theochem.tuwien.ac.at 
> <mailto:pblaha at theochem.tuwien.ac.at>>:
> 
>     Yes, worry !!
> 
>     Why did you change iqtlsave in the first place ? It is not sace and
>     ment only for special cases like very large pressure.
> 
>     I guess you had spurious ghost bands and most likely the problems
>     come form the small C sphere and the l=0 LO on Carbon.
>     Remove the C l=0 local orbital.
> 
> 
>     Am 25.09.2017 um 20:56 schrieb Luis Ogando:
> 
>         Dear Wien2k community,
> 
>              My system is a molecule (H, C and N) with vacuum along "y"
>         and "z".
>              After optimizing the structure using only the Gamma point
>         (large cell) and iqtlsave = 0, I am trying to get the DOS using
>         more k-points.
>              To do this, I turned iqtlsave on (iqtlsave=1) and I am
>         getting the message "LAPW2: semicore band-ranges too large".
>         Should I worry about this ?
>              Thank you very much.
>              All the best,
>                               Luis
> 
> 
> 
> 
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>     -- 
>     --------------------------------------------------------------------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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> 
> 

-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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