[Wien] Calculating the e?ective U in APW methods. NiO

[Oliver Albertini]

Greetings,

I am doing a calculation to find the effective U for NiO as outlined in the
guide by Madsen and Novak (2007).

I am following all the steps as closely as possible using both GGA and LDA.
With the GGA calculation, I am getting convergence of F_eff ~ .494 Ry (6.72
eV) with k-mesh set to around 10 in each direction. The value that I was
expecting was .438 Ry (5.96 eV), using (4) from the paper on magnetite by
the same authors.

In the case of using LDA, I arrive at F_eff ~ .475 Ry (6.46 eV) with less k
points (7 kpoints in each direction). All these values have RKmax = 5.

I have tried many things to arrive at a lower value, and the discrepancy
seems a bit large.

I am using version wien2k/11.1. My commandline:

runsp_lapw -p -i 100 -cc .0001 -ec .0001 -I

Does anyone have any suggestions on how to reproduce the results?

Sincerely,

Oliver Albertini
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