By default, the program only runs up to 40 cycles unless you use the
switch "-i NUMBER" as described in the Wien2k 13.1 usersguide on page 60
[http://www.wien2k.at/reg_user/textbooks/usersguide.pdf].
P.S. Wien2k 13.1 recommends by default "-i 80" (80 cycles) for mBJ, and
version 11 is kind of dangerous to use because of bugs that have been
fixed in the latest version [http://www.wien2k.at/reg_user/updates/].
On 12/9/2013 10:18 AM, Mourad Guezlane wrote:
Hi all,
i'm using wien2k11, i got this error when i tried to use the MBJ-GGA
calculation, after 40 cycle "energy not converged" !!!
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