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<div dir="auto">OK, AFM is better, with a 16x16x16 k-points giving<br />
Sum Z= <br />
<br />
-0.593270 -0.008650 -0.058780 <br />
<br />
-0.003160 -0.376400 0.020880 <br />
<br />
0.005240 0.009030 -0.409380 <br />
<br />
for 42 atoms in the 5-fluoroferrocene example.<br />
<br />
<strong>Here are my conclusions:</strong><br />
<br />
<strong>1. asr is broken. It doesn't do anything.</strong><br />
<strong>2. FM is broken and does not converge to reasonable numbers even for plain LDA.</strong><br />
<strong>3. Using tot_magnetization (in nscf or scf before ph.x) breaks any spin-polarized calculation for ph.x.</strong><br />
4. Whether AFM and DF2 in general are accurate is hard to so--Z* cannot be systematically converged to sum to zero.<br />
<br />
Sincerely,<br />
<br />
Ron</div>
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Carnegie Institution for Science<br />
5251 Broad Branch Rd., N.W.<br />
Washington, D.C. 20015<br />
<a href="mailto:rcohen@carnegiescience.edu">rcohen@carnegiescience.edu</a><br />
office: 202-478-8937<br />
skype: ronaldcohen</div>
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<div name="messageReplySection">On Aug 11, 2021, 8:10 PM -0400, Ronald Cohen <rcohen@carnegiescience.edu>, wrote:<br />
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<div dir="auto">I tried ONCV pseudopotentials with a large cutoff (120 Ryd) and does not improve significantly:<br />
<br />
Sum Z= <br />
<br />
-0.669140 -0.014610 -0.031590 <br />
-0.009420 -0.407320 -0.026370 <br />
0.019900 -0.028560 -0.384400 <br />
<br />
This is for 112 koints, 6x6x6, and 1e-12 convergence, so should be better than that.<br />
<br />
Sincerely,<br />
<br />
Ron<br /></div>
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Carnegie Institution for Science<br />
5251 Broad Branch Rd., N.W.<br />
Washington, D.C. 20015<br />
<a href="mailto:rcohen@carnegiescience.edu">rcohen@carnegiescience.edu</a><br />
office: 202-478-8937<br />
skype: ronaldcohen</div>
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<div name="messageReplySection">On Aug 11, 2021, 10:30 AM -0400, Paolo Giannozzi <p.giannozzi@gmail.com>, wrote:<br />
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<div dir="ltr">On Tue, Aug 10, 2021 at 3:51 AM Ronald Cohen <<a href="mailto:rcohen@carnegiescience.edu">rcohen@carnegiescience.edu</a>> wrote:</div>
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<div dir="auto">I attach old and new (in the tar file) runs.</div>
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sure you did, but the mailing list server did not like your tar file and ate it.</div>
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<div class="gmail_quote">Paolo<br clear="all" /></div>
--<br />
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br />
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br />
Phone +39-0432-558216, fax +39-0432-558222<br />
<br /></div>
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