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Dear all,

Posted: Wed Jan 02, 2013 10:22 am
by hoviet
I am beginner using VASP. I try to calculate adsorption energy of CO2 on Zeolite. After the job finished the energy converged but the geometry didn't change ( geometry parameters of CO2 didn't change). Could you please tell me that job has done or not. Thank you very much in advance.

Dear all,

Posted: Thu Jan 17, 2013 1:06 pm
by admin
Check "reached required accuracy" in OUTCAR. Weakly adsorbed molecules sometimes exhibit no changes in geometry.

Dear all,

Posted: Fri Jan 18, 2013 12:05 pm
by hoviet
Thanks admin so much. I got it