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-boun...@zeus.theochem.tuwien.ac.at> on behalf of
Peter Blaha <pbl...@theochem.tuwien.ac.at>
*Sent:* Monday, April 23, 2018 8:57 AM
*To:* wien@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: bl...@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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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