Forums Questions or bug reports The summation of all projectors times spin degeneracy is not equal to num_wann

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    • #1182

      Pacome Nguimeya
      Participant

      Dear WT users and experts,

      I am trying to calculate surface states on the 001 surface of SrSi2 but WannierTools keep crashing and generating the following error messages:

      sum(Origin_cell%nprojs), num_wann, num_wann/2
      28                            79                 39
      ERROR: Maybe the SOC tags in the SYSTEM is wrongly set
      Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
      STOP ERROR: the summation of all projectors times spin degeneracy is not equal to num_wann
      sum(Origin_cell%nprojs), num_wann, num_wann/2
      28                            79                39
      ERROR: Maybe the SOC tags in the SYSTEM is wrongly set
      Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
      STOP ERROR: the summation of all projectors times spin degeneracy is not equal to num_wann

      Below are my projections:

      PROJECTORS
      3 3 3 3 2 2 2 2 2 2 2 2 ! number of projectors
      Sr s,p,d
      Sr s,p,d
      Sr s,p,d
      Sr s,p,d
      Si s,p
      Si s,p
      Si s,p
      Si s,p
      Si s,p
      Si s,p
      Si s,p
      Si s,p

      I have used the following settings to generate the Wannier90 hr.dat file:

      num_wann = 79
      num_bands = 79

      and

      begin projections
      random
      end projections

      Has anyone have an idea about what could be the problem?

      Thanks

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