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<div class="moz-cite-prefix">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
[<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a>].<br>
<br>
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
[<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/updates/">http://www.wien2k.at/reg_user/updates/</a>].<br>
<br>
On 12/9/2013 10:18 AM, Mourad Guezlane wrote:<br>
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<div dir="ltr">Hi all,<br>
<br>
i'm using wien2k11, i got this error when i tried to use the
MBJ-GGA calculation, after 40 cycle "energy not converged" !!! <br>
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