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subhadip97
Posts: 2 | Last online: 09.17.2021
Date registered
05.20.2021
Sex
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    • subhadip97 has written a new post "Problem with Wannier exercise in Fleur Max-5.1" 06.27.2021

      Dear Dr. Dongwook,

      Thanks for the response. Sorry for the late reply. There is no progress since then. I have checked the band specification and there are enough bands. I have also specified the 'numbands' but the problem is not resolved, I am getting the same low eigenvalues in the WF1.eig. For checking, if In the band selection part, When I am selecting the 'minSpinUp' = 1 i.e I am taking the 8 semi core states also in consideration, then I am getting the right eigenvalues in WF1.eig for those 8 semi core states but after that, for other states, the eigenvalues are low, as like,

      1 1 -76.9774727416159
      2 1 -74.3614419434423
      3 1 -42.7758829036926
      4 1 -42.7724723783550
      5 1 -42.7715031774651
      6 1 -40.2044894750745
      7 1 -40.2003045554908
      8 1 -40.1998621266440
      9 1 -1.2954944520500
      10 1 -1.2631619413395
      11 1 -0.1105172816145
      12 1 -0.1091698097983
      13 1 -0.0741706649139
      14 1 -0.0717061328463
      15 1 -0.0018172228691
      16 1 -0.0017991241980
      17 1 -0.0016567566953
      18 1 -0.0015745375352
      19 1 -0.0013867193426
      20 1 -0.0012794816645
      21 1 -0.0009830504289
      22 1 -0.0008180960883
      23 1 -0.0001223117790
      24 1 -0.0000717872509
      25 1 -0.0000504201766
      26 1 -0.0000416941455
      27 1 -0.0000213969807
      28 1 -0.0000197568013
      29 1 -0.0000188298241
      30 1 -0.0000004269765
      31 1 -0.0000003887375
      32 1 0.0000000000000
      33 1 0.0000000000000
      34 1 0.0000024818106
      35 1 0.0000286261794
      36 1 0.0000389060930
      1 2 -1.2755994537595
      2 2 -1.2695842958901
      3 2 -0.1060250881514
      4 2 -0.1052082709723
      .............

      I have also checked the convergence calculation. That is ok. I don't understand why for 9 to 44 Bloch states the eigenvalues in WF1.eig are so low.

      Thanks,
      Subhadip

Recipient
subhadip97
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