[Wien] semicore band range too large

[Peter Blaha]

This happens if:

a) your structure is wrong (unphysical distances, RMTs, ....)   or

b) you got strong oszillations (:DIS) during the scf-procedure and some 
ghostbands occured. This can also happen because the (automatic) 
determination of E-parameters (case.scf1) of the semicore states did not 
work out properly (or you used   -in1new ??). Check if the E-parameters 
for the same "l" are too close together (less than 1 Ry).

c) You used iterative diagonalization ? Use full diag (or increase 
E-range, bands at the bottom of case.in1).


On 10/14/2014 08:14 AM, Mh Mi wrote:
> Dear Dr.Blaha,
>
> I'm working on alloy Ni2CoGa, and at FSM calculation get the semicore
> band ranges too large.
> I see at scf2dn:
>
> :GAP  : -99999.   Ry = -9999.    eV  ( metallic )
>           Bandranges (emin - emax) and occupancy:
> :WARN :BAN00001:   1   -8.256368   -3.954598  1.00000000
> Is it possible that because of energy separation between between core
> and valance states?
> energy separate is -6Ry and states of 3s,3p Ga,3s Ni,Co are located
> inside core state:
> Co
> :1S 001: 1S                -556.126055317 Ry
> :2S 001: 2S                 -64.706317825 Ry
> :2PP001: 2P*                -55.981947792 Ry
> :2P 001: 2P                 -54.894158458 Ry
> :3S 001: 3S                  -6.218610839 Ry
> Ni
> :1S 006: 1S                -601.561637164 Ry
> :2S 006: 2S                 -70.739298352 Ry
> :2PP006: 2P*                -61.559260016 Ry
> :2P 006: 2P                 -60.275675769 Ry
> :3S 006: 3S                  -6.803611087 Ry
> Ga
> :1S 013: 1S                -749.947351460 Ry
> :2S 013: 2S                 -91.584385060 Ry
> :2PP013: 2P*                -80.973109585 Ry
> :2P 013: 2P                 -78.943262053 Ry
> :3S 013: 3S                  -9.773684806 Ry
> :3PP013: 3P*                 -6.346004644 Ry
> :3P 013: 3P                  -6.079230551 Ry
>
> Best Regards,
> Leyla
>
>
> On Wednesday, October 8, 2014 11:35 AM, Mh Mi <ml_ph2010 at yahoo.com> wrote:
>
>
> Dear all
>
> I'm working on magnetic heusler alloys include Co,Ni,Fe,Ga.
> When I calculate volume optimization ,get the semicore band ranges too
> large in 2nd volume.
> I use muffin tin spheres  Co,Fe,Ni=2a.u. , Ga=2.2a.u. ,and energy
> separation between core and valence=-6Ry.
> Please help me for this error.
>
> Best Regards
> Leyla
>
>
>
>
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-- 

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