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Hi @ all!<br>
<br>
Unfortunately I couldn't find anything on this topic with google, so
I have to ask here:<br>
<br>
Currently, I try to test the stoner criterion for the Al5Fe2 system
and therefore I set<br>
<b><i>"constrained_magnetization = 'total', fixed_magnetization(3) =
i, lambda = 1.d0"</i></b><br>
where i = {0.0 .. 2.2}. This setup will first of all tell me in the
output file that I have to <br>
set <b>nspin = 4</b>, setting it to sth. else won't work, I already
tested. Now the problem is <br>
none of these calculations will converge doing max. 100 iterations.
Even if I set <br>
<b>lambda =</b><b> 0.1</b>, there's no big change as you can see in
the output files. <br>
<br>
Further, the documentation tells me:<br>
a) for LDA potentials use <b>tot_magnetization</b>, --> mine is
GGA, so stay with <b>contrained_mag</b><b>...</b><br>
b) if I used <b>tot_magnetization</b> then I shouldn't use <b>starting_magnetization</b>,
so maybe this <br>
could help? But to what number should I set it, because for every
atom in my cell it will<br>
become different during the iterations.<br>
<br>
Unfortunately, no one in my institut ever did such calculations
before and I am<br>
myself still a total beginner with pwscf, so pls excuse if the
question is stupid :).<br>
<br>
Thanks a lot in advance!<br>
<br>
Best regards from Germany,<br>
<br>
Rene Wirnata<br>
<br>
<br>
-- <br>
Attachements see here:<br>
<a class="moz-txt-link-freetext" href="https://www.dropbox.com/sh/zxr7phpxdngo0zl/AABWJEqMog7eawxvTec9FH7pa">https://www.dropbox.com/sh/zxr7phpxdngo0zl/AABWJEqMog7eawxvTec9FH7pa</a><br>
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