[Wien] core electrons leaking out of MT-sphere

[Travis Sefzik]

Christine,

Raise the value for your muffin-tin radii.  See for additional guidance:

http://www.wien2k.at/reg_user/faq/rmt.html

I imagine that there are additional thoughts that the other WIEN  
mailing list members have, but this should give you a place to start  
from.


-t





On Feb 16, 2006, at 8:08 AM, Christine Frayret wrote:

> Dear WIEN users,
>
>     I am trying to calculate electronic structure of YBO3. The  
> spacegroup of the compound is P63/m (No. 176), i.e. I have an  
> hexagonal cell. There are 1 Y, 2 O and 1 B atoms in the asymmetric  
> unit. The atoms are located at the special positions 2b(Y), 4f(O1),  
> 6h(O2) and 6h(B). I have tried to choose an energy of -6.0 Ry to  
> separate core and valence states and I get the following message in  
> case.outputst:
>
> WARNING:    0.018525 CORE electrons leak out of MT-sphere !!!!  for  
> the B atom.
>
>     The value of charge leaking out of MT-sphere is quite high.  
> However, I can't choose a lower value than -6.0 Ry in the  
> initialization to reduce the amount of charge leaking out of MT- 
> sphere since 1S state of B atom must be a core state and not a  
> valence one.
>
> file case.outputst:
>
> B 6h
>
>   1S       -13.26981      -13.24848
>   2S        -0.72759       -0.63918
>   2P*       -0.29494       -0.21582
>
>  TOTAL CORE-CHARGE:                    2.000000
>  TOTAL CORE-CHARGE INSIDE SPHERE:      1.981475
>  TOTAL CORE-CHARGE OUTSIDE SPHERE:     0.018525
>
> WARNING:    0.018525 CORE electrons leak out of MT-sphere !!!!
>
>        O 4f
>
>   1S       -37.83576      -37.74537
>   2S        -1.85285       -1.61423
>   2P*       -0.75278       -0.52946
>   2P        -0.75000       -0.52695
>
>
> O 6h
>
>   1S       -37.83576      -37.74537
>   2S        -1.85285       -1.61423
>   2P*       -0.75278       -0.52946
>   2P        -0.75000       -0.52695
>
> Y 2b
>
>   1S     -1239.20251    -1239.20277
>   2S      -169.78495     -169.78104
>   2P*     -154.98000     -154.97731
>   2P      -149.33897     -149.33610
>   3S       -27.09846      -27.09637
>   3P*      -21.65378      -21.65142
>   3P       -20.77201      -20.76977
>   3D*      -11.19514      -11.19155
>   3D       -11.03748      -11.03391
>   4S        -3.53376       -3.50451
>   4P*       -2.13465       -2.09987
>   4P        -2.02843       -1.99257
>   4D*       -0.20399       -0.16511
>   5S        -0.31202       -0.28586
>
> Any help would be gratefully appreciated. Many thanks in advance.
>
> Regards,
>
> Christine Frayret
>
> ICMCB-CNRS
> 87, Av. Dr. A. Schweitzer
> 33608 Pessac Cedex - France
> Tél. 33 (0) 540002657
> Fax 33 (0) 540002761
>
>
>
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> Wien at zeus.theochem.tuwien.ac.at
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---
Travis Sefzik
Grandinetti Group
Chemistry Department
The Ohio State University
120 W. 18th Ave.
Columbus, OH 43210

phone: (614) 292-8064
fax: (614) 292-0559
email: tsefzik at chemistry.ohio-state.edu
home: www.chemistry.ohio-state.edu/~tsefzik


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