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<div class="moz-cite-prefix">"Valence corrected forces are needed"
most likely means that you need to add the Pulay force by setting
the FOR switch in case.in2(c) [refer to page 123 in the Wien2k
14.2 usersguide:
<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> ,
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04634.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04634.html</a>
]. However, Prof. Marks can probably better comment on that.<br>
<br>
On 11/10/2014 3:28 PM, Hu, Wenhao wrote:<br>
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cite="mid:B2167F94EB2991488313D4FBE1874A031DDD25B3@itsnt442.iowa.uiowa.edu"
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<div style="direction: ltr;font-family: Tahoma;color:
#000000;font-size: 10pt;">Thanks Peter. This problem is resolved
by installing gawk. And also thanks Martin, it's good to know
about the difference between gawk and BSD gawk.
<div><br>
</div>
<div>But I met another problem at the moment. After two scf
cycles, I got a message saying that:</div>
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<div>"'Mixer' - Valence corrected forces are needed"</div>
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<div>in the "mixer.error" file. As I said, I'm doing a fixed
spin momentum calculation with structure optimization(MSR1a
mode). The crystal structure I'm looking at is a Nickel doped
2x2x2 SiC supercell. I appreciate any comments. </div>
<div><br>
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<div>I don't know what file is related with this problem. So let
me know what file you think will help to locate the error.
I'll post them later.<br>
<div><br>
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<div>Best,</div>
<div>Wenhao</div>
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