I Have a simple question about relaxation. I'm working with a supercell of 216 atoms, an amorphous (carbon + hydrogen) material. The obtained results for energy were as follows:
Ecut(Ry) Total Energy Total Energy/atom Total force Ry/A 40 -2350.90316498 -10.88381094 0.087283 60 -2353.20485284 -10.89446691 0.076404 80 -2353.33194348 -10.89505529 0.077286 100 -2353.41150563 -10.89542363 0.077982 120 -2353.42860197 -10.89550278 0.078147 140 -2353.43026886 -10.89551050 0.078132 160 -2353.43072890 -10.89551263 0.078139 180 -2353.43180533 -10.89551761 0.078163 200 -2353.43250424 -10.89552085 0.078150 I'd like to perform NMR calculations using GIPAW, could someone help me, what is the best ecutwf to use (accuracy + computational time)? I'm using these pseudopotentials C.pbe-tm-gipaw.UPF H.pbe-tm-gipaw.UPF Thank very much. -- Alan J. R. Ambrozio Visitant PhD student Room E19-722 Massachusetts Institute of Technology 857 316-8562
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