Author Topic: net charge warning  (Read 17 times)


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net charge warning
« on: June 18, 2020, 01:40:41 PM »
Dear Dr. David.

   I am sure the total charge of my MOF and adsorbate are zero, but there are still show having net charge warning in my Output files, can you help me with this problem?

   Another problem is that, My adsorption condition is at ambient temperature and atmosphere pressure. and the fugacity of my adsorbate is lower than the vapor pressure, which means the partial pressure of this adsorbate is lower than its vapor pressure at atmosphere, so can you tell me why the excess adsorption is negative.

   The last but not least, can you tell me is there any good way to accelerate calculation.

   I am very grateful if you answer my questions, thank you very much.