Hi all,

Reading charge map data from res47_o_lig011.dx:
  156 x 156 x 156 grid
  (0.25, 0.25, 0.25) A spacings
  (-22.48, -27.375, -24.059) A lower corner
  Charge map integral = 4.69e-02 e
Preparing to run 2 PBE calculations.


According to manual the unit in dx file is electron charge. So if write a dx file with +3 charge system, the sum of data in dx file should be +3. But why here is 4.69e-02 e? It looks like 3*0.25^3, but what's the meaning of this?

I look forward to your reply at your earliest convenience. Thank you very much and best wishes from Zurich, Switzerland. Yours very faithfully, Zhou Ting coomteng@hotmail.com


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