[Wien] core electrons leaking out of MT-sphere

[Christine Frayret]

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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