[Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

[Md. Fhokrul Islam]

Hi Prof. Blaha,

I tried from scratch with all default values in initso but I still have the same
problem. If I choose only one k-point (Gamma point or at another k-point
in shifted mesh) there is a large difference in 1st eigenvalue in output1 and
outputso file. Then I tried to run a calculation with three k-points. It turns out
one of the three k-points have the 1st eigenvalue (-4.3 Ry) closer to that in
output1 file (-4.1 Ry) but for the other two k-points outputso starts with -9 Ry
as before. It looks like for some k-points spin-orbit part is not working properly.


Thanks,
Fhokrul

________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sent: Tuesday, April 24, 2018 2:33 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

I just did a crude calculation with only 1 k-point. initso (with all
defaults only) and then run -i 1 -so

No problem.
----------------------------

Somewhere these eigenvalues at -7 and more Ry must come from.

The scf1 (output1 files show as expected the lowest eigenvalues around
-4 Ry originating from Cd-4p states.

Your outputso files show for ALL k-points eigenvalues starting at -9 Ry ??

Mine don't do this, but as expected they split into -4.4 and -3.9 (3/2 -
1/2 splitting like in the free atom.

-----------
I suggest you try again from scratch.

On 04/24/2018 10:32 AM, Md. Fhokrul Islam wrote:
> Hi Prof Blaha,
>
>
> I tried by removing RLOs from As but I still get the same semicore error
> in the 1st scf cycle.
>
> I have done many calculations with GaAs before with RLOs for As but I
> didn't have any
>
> problem.
>
>
> I also tried with different Rmt, and even a different Cd3As2 structure,
> but I still get the
>
> same error. Is there any other parameter I should change?
>
>
>
> Thanks,
>
> Fhokrul
>
>
>
>
>
>
> ------------------------------------------------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Peter Blaha <pblaha at theochem.tuwien.ac.at>
> *Sent:* Monday, April 23, 2018 8:57 AM
> *To:* wien at zeus.theochem.tuwien.ac.at
> *Subject:* Re: [Wien] 'LAPW2: semicore band-ranges too large error' for
> spin-orbit calculation
> Remove the RLOs from As. There are no semicore As-p states.
>
> --
>
>                                         P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
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--

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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