Hi,
My DMol3 vacuum slab optimizations always give me a headache. The whole system seems to inflate during the optimization, and the energy keep going down. The bulk optimization is fine, but the vacuum slab seem keep expanding during the optimization steps. Did I miss something for the vacuum slab optimization setup?
Yan
My DMol3 vacuum slab optimizations always give me a headache. The whole system seems to inflate during the optimization, and the energy keep going down. The bulk optimization is fine, but the vacuum slab seem keep expanding during the optimization steps. Did I miss something for the vacuum slab optimization setup?
Yan
