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Normally you iterate until calculated parameter stabilizes within
prescribed error interval. Back when I was running SCF on my own, I
needed 10-20 to have stabilized results for X-ray spectra for binary
alloys in APW, and circa 200-250 for Fermi surface. This gives an idea
of how numbers may vary. IMHO there is no other way, but to try, see,
and use common sense.<br>
Best regards<br>
A.Zhalko-Titarenko<br>
<br>
<blockquote
cite="mid:WorldClient-F200904111629.AA29511089@physics.iust.ac.ir"
type="cite">
<p style="font-family: tahoma; font-size: 10pt;"><font
style="font-family: tahoma; font-size: 10pt;">Hello <br>
</font></p>
<div><font style="font-family: tahoma; font-size: 10pt;">I have a
question about the number of iterations which have to be done for
density calculations in each step of vc-rx calculations. I mean do they
have to be decreased ?</font></div>
<div><font style="font-family: tahoma; font-size: 10pt;">For instance
does it have to be converged after 2-3 iterations, after a few steps.</font></div>
<div><font style="font-family: tahoma; font-size: 10pt;">Best Regards</font></div>
<div><font style="font-family: tahoma; font-size: 10pt;">M.Anvari<br>
Iran University Of Science & Technology <br>
</font></div>
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</blockquote>
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