Thank you Mr Gavin for your reply and especially for your interesting to my
questions.
I have fixed the error and there was a problem in the structure file. Now
every thing is ok but i didn't find the same results as in the paper of
Madsen and novak.
My results are as follows:
1/ First result
Probably, you cannot get the 'same' result (just something close to it).
Madsen and Novak got F_eff = 0.438 Ry [
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf ]. However,
keep in mind that they wrote this document in 2007, so the calculation
was likely with a WIEN2k version 7 or 8
Gavin,
I dug out my constraint LDA calculations for NiO done a few months ago.
The value of F_eff is 0.4293 Ry. I thought it is quite satisfactory in
comparison with the value that Madsen and Novak published.
In my calculation, I used RKmax=5 with a single k-point.
Jianxin
From: Gavin Abo
I remember getting similar numbers some years ago. Even back in 2007
everything was 64 bit etc, so that and mkl are not the issue.
Is the 0.314 value with a GGA rather than LDA? I remember that the U for
GGA+U is smaller, and 0.314 might then be right. Otherwise there is some
error.
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