[Wien] semicore band range too large

[Mh Mi]

Dear Dr.Blaha,
I am extremely grateful for your help, just your calculations are done to optimize the volume?


     On Tuesday, October 14, 2014 5:33 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
   

 I used your struct file,

init -b -rkmax 8
run
save rkm_8
edit case.in1c and increase rkmax to 9
run

no problems.

Maybe you start out first with a smaller rkmax and only in a second 
round increase it to 9


On 10/14/2014 02:13 PM, Mh Mi wrote:
> 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 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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