[Wien] difference between the number of bands in the spheres and in the interstitial region??

fatemeh.mirjani f_mirjani at ph.iut.ac.ir
Mon May 12 16:45:48 CEST 2008


Dear WIEN2k users;

For extracting the wave functions outside the spheres (interstitial region) I don't know how many bands I should consider in my calculations? 
because for inside the spheres the number of occupied bands(nemax in case.almblm) for example for Co2MnSi is 21. But for interstitial region in case.output1 I see 141 eigenvalues (band).
------------------------------------------------------------
for example:
case.output1:  
               136.ENERGY 137.ENERGY 138.ENERGY 139.ENERGY 140.ENERGY 141.ENERGY
   0   0   0
                   0.000000   0.000000   0.000000   0.000000   0.000000  -0.003898
  -1  -1  -1
                   0.000000  -0.001568  -0.002046   0.004213  -0.003342  -0.015892
   1  -1  -1
                   0.000000   0.001568   0.002668  -0.000127  -0.005096  -0.015892
  -1   1  -1
                   0.000000   0.001568  -0.005652  -0.000741  -0.000776  -0.015892
  -1  -1   1
                   0.000000   0.001568   0.000939   0.005081   0.002530  -0.015892
   1   1  -1
                   0.000000  -0.001568  -0.000939  -0.005081  -0.002530  -0.015892
   1  -1   1
                   0.000000  -0.001568   0.005652   0.000741   0.000776  -0.015892
  -1   1   1
                   0.000000  -0.001568  -0.002668   0.000127   0.005096  -0.015892
   1   1   1
                   0.000000   0.001568   0.002046  -0.004213   0.003342  -0.015892
   0   0  -2
                   0.000000   0.000000   0.001122   0.000327   0.002208  -0.068651
   0  -2   0
                   0.000000   0.000000  -0.001357  -0.001863   0.000965  -0.068651
  -2   0   0
                   0.000000   0.000000   0.001773  -0.001632  -0.000660  -0.068651
   2   0   0
                   0.000000   0.000000  -0.001773   0.001632   0.000660  -0.068651
                                                         

 
.....
------------------------------------------------------------

case.almblm:
1           1          21----->this is nemax. the number of occupied bands in the sphere. Am I right?

1   0   0   1  0.27972091E-16  0.47646540E-17    0.14141283E-15  0.94260221E-17    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
   1   1  -1   2 -0.56210171E-03  0.18617381E-03    0.17582957E-02 -0.58236543E-03    0.00000000E+00  0.00000000E+00   -0.41421474E+00  0.13719214E+00
   1   1   0   3 -0.31695018E-14 -0.46742513E-03    0.96433894E-14  0.14621403E-02    0.00000000E+00  0.00000000E+00   -0.22325826E-11 -0.34444723E+00
   1   1   1   4 -0.56210171E-03 -0.18617381E-03    0.17582957E-02  0.58236543E-03    0.00000000E+00  0.00000000E+00   -0.41421474E+00 -0.13719214E+00
   1   2  -2   5 -0.38889861E-05 -0.40152946E-16    0.51474942E-05 -0.33595895E-16    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000000E+00
   1   2  -1   6  0.21905739E-05 -0.66138484E-05   -0.28994618E-05  0.87541446E-05    0.00000000E+00  0.00000000E+00    0.00000000E+00  0.00000
.........
------------------------------------------------------------
the list of eigenvalues:
EIGENVALUES ARE:
     -4.3393512   -4.3393512   -4.3393512   -4.3393368   -4.3393368
     -4.3393368   -3.6074155   -3.6074155   -3.6074155   -0.5466737
     -0.2450514   -0.1994404   -0.1994404   -0.1935003   -0.1935003
     -0.1425287   -0.1425287   -0.1425287   -0.1396106   -0.1396106
     -0.1396106   -0.1309138   -0.1309138   -0.1309138   -0.1194175
     -0.1194175   -0.1145269   -0.0576168   -0.0537906   -0.0537906
     -0.0537906    0.0808704    0.0808704    0.0808704    0.0969656
      0.0969656    0.0969656    0.2747150    0.2747150    0.2865254

      0.2865254    0.2865254    0.4280464    0.5566096    0.5566096
      0.5566096    0.6011563    0.6011563    0.6011563    0.6143886
      0.6143886    0.6433350    0.6433350    0.6433350    0.6923796
      0.6923796    0.6923796    0.7760988    0.7760988    0.7924222
      0.8384378    0.8384378    0.8384378    0.8663941    0.8663941
      0.8663941    0.8729338    0.8951259    0.8951259    0.9176175
      0.9176175    0.9176175    0.9360716    0.9360716    0.9360716
      0.9361653    0.9361653    0.9361653    0.9574128    0.9639466

      0.9639466    0.9639466    1.0523279    1.2650277    1.2650277
      1.2652938    1.2652938    1.2652938    1.3421648    1.3421648
      1.3421648    1.4021761    1.4407903    1.4407903    1.4407903
      1.5559499    1.5559499    1.6062988    1.6066598    1.6066598
      1.6066598    1.6186786    1.6186786    1.6186786    1.6286381
      1.6286381    1.6286381    1.6352897    1.6352897    1.6352897
      1.6548076    1.6548076    1.6548076    1.6781064    1.6922169
      1.6922169    1.7021194    1.7021194    1.7021194    1.7130039

      1.7130039    1.7130039    1.7228771    1.7228771    1.7331184
      1.7331184    1.7331184    1.7776999    1.7776999    1.7776999
      1.8074823    1.8074823    1.8419839    1.8419839    1.8419839
      1.8569643    1.8906682    1.9395745    1.9395745    1.9395745
      1.9550136
-----------------------------------------  
FERMI ENERGY AT   0.757332548207843
-----------------------------------------

I'm anxiously looking forward your reply and guidlines.

-- 
Best Regards
Fatemeh Mirjani
Computational Condensed Matter Research Lab.
Affiliated ICTP Center,
Physics Department, Isfahan University of Technology, Iran
Email: f_mirjani at ph.iut.ac.ir 
Tel/Fax Office: +98311-3913746
Tel Lab.: +98311-3913731
Mobile: +98913-2111369



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