Hi everyone!
I calculate chelates adsorbtion on graphene, within bivalent metal's ion, using tag NELECT=2. But calculations of single charge particle (Me2+) doesn't converge. Can somebody explain me the reason?
metal's ion
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admin
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metal's ion
Me2+, NELECT=2 must be Sn2+ or Pb2+. Is this what you want to calculate?
Last edited by admin on Thu Sep 08, 2011 2:13 pm, edited 1 time in total.
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Alice
metal's ion
Not exactly - I need to calculate Co2+. What could you recommend?
Regards,
Alice
Regards,
Alice
Last edited by Alice on Thu Sep 08, 2011 3:39 pm, edited 1 time in total.
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admin
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metal's ion
Co has 9 valence electrons (ZVAL in POTCAR)). NELECT = 7 makes it Co2+
Last edited by admin on Thu Sep 08, 2011 6:29 pm, edited 1 time in total.
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sharma
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metal's ion
How can we use NELECT for the alloy system? For example: In my system there are two differently charged Fe atoms (Fe+2 and Fe+3) alloying with Oxygen.
Last edited by sharma on Fri Sep 09, 2011 8:00 am, edited 1 time in total.