[Wien] Number of k points

No. This depends on the details of your reaction. The correct procedure is to use converged k-meshes, i.e. test each single calc. for k-convergence such that E-tot is changing less than your required accuracy. If your reaction is: metal + molecule -- insulator you need probably MANY

[Wien] valence-only calculations

In standard WIEN2k this is NOT possible. a) edit run_lapw (or whatever script you use) and comment the call to the program lcore. b) After init_lapw (before run_lapw) you've get a case.vsp file from lstart. run x lcore , which will produce a core density and case.scfc file coming from

[Wien] Crystal field splitting in empty 3d band of Fe2O3

Dear Y. Ding, For the material Fe2O3 having the formal high-spin Fe3+ and a closed up-spin shell, I think LDA (when giving an insulating solution) or LDA+U partial d-DOS can well show the t2g-eg (if being eigenorbitals) crystal field splitting. Just a note: have you worked with a hexagonal

[Wien] MAE

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[Wien] MAE

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