<div dir="ltr">Thank you very much, it worked.<div><br></div><div>It is a B lattice and the Oxygen has a multiplicity of 48.</div><div><br></div><div>I ended up doing echo 0.4 > .pratt and set tolf=0.01 with -fc 0.001 but since it was taking a large amount of time I stopped with forces below 0.1.</div><div><br></div><div>Best regards,</div><div>Rui Costa.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On 20 June 2018 at 06:11, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Usually this warning comes for B lattices and a position of high multiplicity (24 ??). In general I do not consider this as a problem and I doubt that it has anything to do with the force minimization.<br>
<br>
This problem is most likely connected with a "mixer" problem in such a way, that mixer keeps the non-converged forces in a MSR1a optimizitation below the convergence criterium and thus stops the optimization, while after switching back to MSR1 the converged forces are again larger than expected. This can even go on a couple of times.<br>
<br>
The solutions can be:<br>
echo 0.4 > .pratt<br>
run -min ...<br>
<br>
or/and set a very tight convergence criterium (eg. tolf= 0.1 in case.inM). With the latter it does not stop at the "false convergence", but it may also not stop automatically. Once the positions have moved and E-tot settles at a better value, you can manually change to MSR1 and check the final converged forces.<div><div class="h5"><br>
<br>
<br>
Am 19.06.2018 um 18:36 schrieb Rui Costa:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear wien2k users,<br>
<br>
I am trying to minimize the positions of the compound YIG to get forces below 1 mRy/bohr but instead I am always getting forces around 3 mRy/bohr, and in every iteration I am getting the warning message: "LOPW-exhausted for atom 4 PASS 1 had to reduce check 0.010000", where atom 4 is the Oxygen and it is the only with free structural parameters.<br>
<br>
I have searched the mailing list ([<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13899.html" rel="noreferrer" target="_blank">https://www.mail-archive.com<wbr>/wien@zeus.theochem.tuwien.ac.<wbr>at/msg13899.html</a>] and [<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14393.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.a<wbr>t/msg14393.html</a>]) and it seems that the problem is a low RKmax but I have done the calculations from RKmax=6 to 10 and the warning persists.<br>
<br>
Also, if I do a 1x1x1 P supercell (160 atoms) this warning disappears.<br>
<br>
Should I increase the RKmax until I no longer get the warning or is there an alternative?<br>
<br>
Best regards,<br>
Rui Costa.<br>
<br>
<br></div></div>
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