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 [].

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 [].

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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