[Wien] semicore band range too large

[Mh Mi]

Dear Dr.Blaha,
 In 3nd volume of volume optimize calculation, wien2k get semicore error again.In my calculations RKmax=9 , Kpoint=1000 and ex-co potential is PBE-08.
For use full diagonalization what do I do?I'm attaching my struct and in1 and scf1 files.
Best wishes,
Leyla
> 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 Tuesday, October 14, 2014 9:44 AM, Mh Mi <ml_ph2010 at yahoo.com> 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 RyNi: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 RyGa: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 RegardsLeyla


    

   
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