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<div class="moz-cite-prefix">Dear Elliot,<br>
<br>
i would say that electron_maxstep = 1000000 is not a great
idea.... if the scf does not converge in 50-100 iterations there
is something weird in the electronic configuration and it might go
on forever.... better stop and try to understand what it's going
on.<br>
smearing ='fermi-dirac' (why FD ? usually one choose MV or MP)
<br>
degauss =0.003 this is a very small degauss that will
require a lot of k-points to converge. A larger degauss should
improve scf stability<br>
nbnd=24 is a bit tight for 4 Ni ferromagnetic atoms. i would
allow a little margin like 30 or so<br>
etot_conv_thr = 1.0D-7, forc_conv_thr = 1.0D-6, are
unrealistically small... especially forc_conv_thr. starts with the
default and then change from that.<br>
<br>
stefano <br>
<br>
On 10/22/2014 04:04 PM, Elliot Menkah wrote:<br>
</div>
<blockquote cite="mid:5447B959.6020905@yahoo.com" type="cite">
<pre wrap="">Hi Everyone,
I'm trying to determine a lattice parameter in a study and I'm running a
vc-relax calculation.
It's just a 4-atom bulk ferromagnetic nickel system yet my calculation
has been running for over 5hrs already on a 16 core resource.
It's presently on ' iteration #*** '
Is there anything wrong with the setup of the job?
Shouldn’t the job have completed by now?
Could you please peruse and vet my input file for any possibles reasons
why it's so if it shouldn’t be?
What could be affecting the convergence?
Thank you
Kind Regards,
Elliot
</pre>
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