[Wien] core electrons leaking out of MT-sphere

[Christine Frayret]

Dear Travis,

Thank you very much for your reply. MT radii were set automatically by using the w2web interface with proper values but then changed by setrmt with a very low value for B atom. 

Best regards,

Christine Frayret
  ----- Original Message ----- 
  From: Travis Sefzik 
  To: A Mailing list for WIEN2k users 
  Sent: Thursday, February 16, 2006 2:17 PM
  Subject: Re: [Wien] core electrons leaking out of MT-sphere


  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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  ---
  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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