[Wien] core electrons leaking out of MT-sphere

[Christine Frayret]

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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