[Wien] semicore band range too large

[Peter Blaha]

No. I was just using the struct file you included.

On 10/14/2014 04:17 PM, Mh Mi wrote:
> 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
> <mailto: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
> <mailto: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
>
>  >
>  >
>  >
>  >
>  >
>  >
>  > _______________________________________________
>  > Wien mailing list
>  > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
>  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>  > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>  >
>
> --
>
>                                        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 <mailto:blaha at theochem.tuwien.ac.at>
>    WIEN2k: http://www.wien2k.at <http://www.wien2k.at/>
> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       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/staff/tc_group_e.php
--------------------------------------------------------------------------