Am 28.07.2020 um 08:23 schrieb jt Yang <jtyan...@gmail.com>:Hi,
I got a energy converge problem on a surface system.- system: TiO2 slab with MeCN adsorbed at it, 192 atoms, vaccum layer 20 angs.- with `NGRIDS=4, REL_CUTOFF=80, CUTOFF=1200` and NLCC basis, as adviced by the post, the convergence i got is e-5 a.u.
- could I push it to e-6 a.u. with higher `NGRIDS` or `REL_CUTOFF`, is that make sense?
- or for a system like this, it's not realistic to that high accuracy?here is my result:relcutoff cutoff E a.u. (PBE)80 600 -4644.22926809178680 700 -4644.22926537133980 800 -4644.22924235891580 900 -4644.22924290418180 1000 -4644.22924270344680 1100 -4644.22924350989980 1200 -4644.229242879066Best wishes,jtYang
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==============================Thomas D. KühneDynamics of Condensed MatterChair of Theoretical ChemistryUniversity of PaderbornWarburger Str. 100D-33098 PaderbornGermany
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==============================Thomas D. KühneDynamics of Condensed MatterChair of Theoretical ChemistryUniversity of PaderbornWarburger Str. 100D-33098 PaderbornGermany
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