Author Topic: Warning: Reinsertion used on the charged ions  (Read 92 times)

Monica_Gao

  • Newbie
  • *
  • Posts: 6
    • View Profile
Warning: Reinsertion used on the charged ions
« on: December 27, 2020, 09:14:37 AM »
Dear professor David,
   Recently, I find when I use the instruction: regrowprobability, the output result will warn that "Reinsertion used on the charged ions", but I have checked the molecular file, and there is no wrong about them. Stranger is that, the total charges of adsorbates will change with the cycle.


[Init] Current cycle: 0 out of 80000
========================================================================================================

Net charge: -4.22752e-14 (F: -4.22752e-14, A: 0, C: 0)

WARNING: REINSERTION MOVE USED ON CHARGED IONS (IF POSSIBLE, CHANGE TO RANDOM TRANSLATION MOVE TO AVOID NUMERICAL PROBLEMS)

[Init] Current cycle: 20000 out of 80000
========================================================================================================

Net charge: 1.446 (F: -4.22752e-14, A: 1.446, C: 0)

Could you please give me some advice, thank you very much!

Best regard
Monica Gao

David Dubbeldam

  • Full Member
  • ***
  • Posts: 128
    • View Profile
Re: Warning: Reinsertion used on the charged ions
« Reply #1 on: January 07, 2021, 08:02:11 PM »
The reason for the warning is that using CBMC with regrow is not advisable when the molecule has a net charge. The energies could become why to small/large leading to under/overflow.
It is better than for cations to use 'random translation'.

If the net-charge changes it can be because the adsorbate has a (small) net charge. With inserting adsorbates it will then grow in magnitude.