Problems running VASP: crashes, internal errors, "wrong" results.
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hoviet
#1
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by hoviet » Wed Jan 02, 2013 10:22 am
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.
Last edited by hoviet on Wed Jan 02, 2013 10:22 am, edited 1 time in total.
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admin
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#2
Post
by admin » Thu Jan 17, 2013 1:06 pm
Check "reached required accuracy" in OUTCAR. Weakly adsorbed molecules sometimes exhibit no changes in geometry.
Last edited by
admin on Thu Jan 17, 2013 1:06 pm, edited 1 time in total.
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hoviet
#3
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by hoviet » Fri Jan 18, 2013 12:05 pm
Thanks admin so much. I got it
Last edited by hoviet on Fri Jan 18, 2013 12:05 pm, edited 1 time in total.