Dear all, I would like to study the interaction between 2 organic molecules (contains O, H, and C atoms). As the first step I relax ed the structure
( using calculation = 'relax' in &control) . M y problem is that after finishing the run, it could not find the lowest energy s tructure . And I could find some new structures (by hand) with lower energies . The energy difference , ~ 10 0 meV , is strongly higher than the accuracy of energy in my calculations; and also the structures are very different. In my calculation, the vacuum is large enough and forc_conv_thr is 1.0D-5. My question is how can I find the lowest energy structure ? Bests, Esan
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