[Wien] core electrons leaking out of MT-sphere

[Michael Gurnett]

Also I would say from a glance that you rmt values differ to much. Check
the faq about choosing RMT's

Michael

On Fri, 2006-02-17 at 12:42 +0100, Christine Frayret wrote:
> Dear WIEN users,
> 
>     I have still a question concerning the calculation of YBO3 for
> which core leakage on B atom cannot be avoided by raising the radii of
> the MT-sphere since NN B-B distance is only of 1.03502 A. This forces
> to use the following RMT : 0.97 au for B; 1.20 au for O and 2.31 au
> for Y. 
>  
> I would like to add extra LO in the case.in1 file in order to avoid
> the core charge leakage. However, in case.scf1, there are no data
> concerning B atom : 
>  
> File ybo3.scf1: 
>  
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 4f
>           OVERALL ENERGY PARAMETER IS    0.3000
>           OVERALL BASIS SET ON ATOM IS LAPW
>           E( 0)=   -1.5500   E(BOTTOM)=   -4.240   E(TOP)= -200.000
>              APW+lo
>           E( 0)=    0.3000
>              LOCAL ORBITAL
>           E( 1)=    0.3000
>              APW+lo
>  
>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 6h
>           OVERALL ENERGY PARAMETER IS    0.3000
>           OVERALL BASIS SET ON ATOM IS LAPW
>           E( 0)=   -1.7900   E(BOTTOM)=   -5.310   E(TOP)=    1.730
>              APW+lo
>           E( 0)=    0.3000
>              LOCAL ORBITAL
>           E( 1)=    0.3000
>              APW+lo
>  
>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Y 2b
>           OVERALL ENERGY PARAMETER IS    0.3000
>           OVERALL BASIS SET ON ATOM IS LAPW
>           E( 0)=    0.3000
>              APW+lo
>  
> File ybo3.in1: 
>  
>  
> WFFIL        (WFPRI, SUPWF)
>   6.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>   0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0   -1.55      0.010 CONT 1
>  0    0.30      0.000 CONT 1        (O atom)
>  1    0.30      0.000 CONT 1
>   0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0   -1.55      0.010 CONT 1
>  0    0.30      0.000 CONT 1        (O atom)
>  1    0.30      0.000 CONT 1
>   0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0    0.30      0.000 CONT 1
>  0   -3.23      0.005 STOP 1
>  1   -1.73      0.010 CONT 1        (Y atom)
>  1    0.30      0.000 CONT 1
>  2    0.30      0.010 CONT 1
>   0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0    0.30      0.000 CONT 1
>  1    0.30      0.000 CONT 1        (B atom)
> K-VECTORS FROM UNIT:4   -7.0       1.5      emin/emax window
>  
>  
> Can I improve by adding LO for the s and p band of B atom with the
> default energy El = 0.3 , which is usually taken for bands which are
> not too localized in energy ? 
>  
>  Best 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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