different occopts give different qualitative result
Posted: Wed Jan 23, 2019 9:44 am
Dear all,
I've been calculating a system with two slightly different structures, say structures A & B. The first set of calculations using occopt 6 and resulted in the total energy of A (EA) smaller than the total energy of B (EB). However, when I use occopt 7 the results show that EB < EA.
Has anyone experienced this before? Can anyone tell me which occopt is better to use?
Thanks!
I've been calculating a system with two slightly different structures, say structures A & B. The first set of calculations using occopt 6 and resulted in the total energy of A (EA) smaller than the total energy of B (EB). However, when I use occopt 7 the results show that EB < EA.
Has anyone experienced this before? Can anyone tell me which occopt is better to use?
Thanks!