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Single Point Energy Calculations
Posted: Fri Mar 18, 2011 5:15 pm
by lexa
Hi all,
Can anyone please tell me how to perform Single Point Energy Calculations with VASP?!
I'll appreciate your help!
Lexa
Single Point Energy Calculations
Posted: Sat Mar 19, 2011 6:59 pm
by lexa
Any help pls?!
Single Point Energy Calculations
Posted: Sat Mar 19, 2011 9:29 pm
by graeme
nsw=0
Single Point Energy Calculations
Posted: Sun Mar 20, 2011 11:50 am
by lexa
thanks Graeme... for NEB should I do a full relaxation or single point calculation for the initial and final configurations?
cheers
Single Point Energy Calculations
Posted: Sun Mar 20, 2011 4:21 pm
by graeme
they should be fully relaxed