[Wien] LAPW2: semicore band-ranges too large
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Sep 28 14:42:55 CEST 2017
For sure the effective RKmax=2.37 is too small.
You will have to go mpi-parallel.
Otherwise, check your eigenvalues at the different k-points.
With only C,N,H you can identify each eigenvalue and of course the low
lying eigenvalues should change very little for different k-points ...
On 09/27/2017 08:18 PM, Luis Ogando wrote:
> Dear Prof. Blaha,
>
> Thank you very much for your help !
> Do not worry ! I removed only the l=0 lo orbitals for C. The "
> 0 -0.70 0.002 CONT 1 " lines were preserved.
> Yes, I used RKmax=3.0 , but it was reduced to RKM= 2.37 due to
> NMATMAX. Do you believe that this can be related to the "effective"
> RKmax value ? I can increase NMATMAX, recompile LAPW1 and try again, but
> I would like your opinion before starting such a time consuming calculation.
> During optimization, when Gamma was the only k-point, I tested the
> basis size through an SCF cycle (MSR1) with an intermediary structure
> *and iqtlsave = 1.* In that case, the effective RKmax was 2.38 and the
> calculation converged without a problem, but the RMT's were smaller than
> now (0.98 (C), 1.18 (N) and 0.64 (H)).
> Is there any other parameter that you would like to know ?
> Thank you again.
> All the best,
> Luis
>
> 2017-09-27 1:49 GMT-03:00 Peter Blaha <pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>>:
>
> 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>
> <mailto: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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