[DFTB-Plus-User] waveplot and k-points

[Vladimir Yushkevich]

Dear dftb+ users,



I have one question about waveplot. When I use only gamma point the total
charge density of my system equals to the number of electrons. But if I
increase the number of k-points (All options in waveplot are fixed) then
the total charge is less that the number of electrons. The difference is
too large (~30%) and doesn’t depend on number of k-points significantly.

Here is the part of waveplot_in.hsd.

Options = {

  TotalChargeDensity = Yes

  TotalAtomicDensity = No

  TotalChargeDifference = Yes

  ChargeDensity = No

  RealComponent = No

  PlottedSpins = { 1 -1 }

  PlottedKPoints = { 1 -1 }

  PlottedLevels =  { 1 -1  }

  PlottedRegion =  {

  ….


-- 
Best regards, Vladimir Yushkevich
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