<div dir="ltr">Dear all:<div>I would be honored to obtain a comment from you before sending to a journal.</div><div>LGF (<a href="mailto:guima00@gmail.com" target="_blank">guima00@gmail.com</a>)</div><div><br></div><div><div class="" tabindex="-1"><div class="" style="width:502px"><div class=""><div id=":1m3"><div class=""><div class=""><div id=":1ku" class="" style="font-size:12.6666669845581px"><div id=":1kt" class="" style="overflow:hidden"><div dir="ltr"><span style="font-family:arial,sans-serif;font-size:12.6666669845581px">arXiv:1409.3075</span><br style="font-family:arial,sans-serif;font-size:12.6666669845581px"><span style="font-family:arial,sans-serif;font-size:12.6666669845581px">From: Luiz Ferreira <</span><a href="mailto:guima00@gmail.com" target="_blank" style="font-family:arial,sans-serif;font-size:12.6666669845581px">guima00@gmail.com</a><span style="font-family:arial,sans-serif;font-size:12.6666669845581px">></span><br style="font-family:arial,sans-serif;font-size:12.6666669845581px"><span style="font-family:arial,sans-serif;font-size:12.6666669845581px">Date: Wed, 10 Sep 2014 14:09:33 GMT (504kb,D)</span><div><a href="http://arxiv.org/abs/1409.3075" target="_blank" style="font-family:arial,sans-serif;font-size:12.6666669845581px">http://arxiv.org/abs/1409.3075</a><br style="font-family:arial,sans-serif;font-size:12.6666669845581px"><br style="font-family:arial,sans-serif;font-size:12.6666669845581px"><span style="font-family:arial,sans-serif;font-size:12.6666669845581px">Title: Some surprising results of the Kohn-Sham Density Functional</span><br style="font-family:arial,sans-serif;font-size:12.6666669845581px"><span style="font-family:arial,sans-serif;font-size:12.6666669845581px">Authors: L. G. Ferreira, M. Marques, L. K. Teles, R.R. Pel\'a</span><br style="font-family:arial,sans-serif;font-size:12.6666669845581px"><span style="font-family:arial,sans-serif;font-size:12.6666669845581px">Categories: cond-mat.mtrl-sci</span><br style="font-family:arial,sans-serif;font-size:12.6666669845581px"><font face="arial, sans-serif">ABSTRACT:</font><br style="font-family:arial,sans-serif;font-size:12.6666669845581px"><span style="font-family:arial,sans-serif;font-size:12.6666669845581px"> For some insulators we present a procedure to determine an electronic density</span><br style="font-family:arial,sans-serif;font-size:12.6666669845581px"><span style="font-family:arial,sans-serif;font-size:12.6666669845581px">leading to a lower energy than that of the Kohn-Sham ground state.</span><div class=""></div></div></div></div></div><div class=""></div></div><div class=""></div></div><div class="" style="font-size:12.6666669845581px"><div class="" style="border-top-width:0px;padding-top:0px;padding-left:0px"><div class="" style="padding-left:0px"></div></div></div></div></div></div></div><div class=""><div class="" style="width:502px"><div class=""><div id=":1mv"></div></div></div></div><div class=""><div class="" style="width:502px"><div class=""><div style="font-family:arial,sans-serif;font-size:medium"><div id=":1mt"></div></div><span class="" style="font-size:12.6666669845581px;font-family:arial,sans-serif"></span></div></div></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">2014-09-15 8:51 GMT-03:00 Marcus Ekholm <span dir="ltr"><<a href="mailto:marekh@ifm.liu.se" target="_blank">marekh@ifm.liu.se</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Wien2k experts,<br>
<br>
I am trying to calculate the lattice hyperfine field using DIPAN for NiO.<br>
I have done LSDA+U+SO calculations for layered 1k AFM-order in [1 1 1]<br>
direction (with respect to a" cubic NaCl lattice")<br>
<br>
My struct file is as follows:<br>
<br>
########<br>
NiO_AFII s-o calc. M|| 0.00 0.00 1.00<br>
R 3 (166<br>
RELA<br>
5.572116 5.572116 27.297681 90.000000 90.000000120.000000<br>
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
MULT= 1 ISPLIT= 8<br>
Ni1 NPT= 781 R0=.000050000 RMT= 1.78000 Z: 28.00000<br>
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
1.0000000 0.0000000 0.0000000<br>
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000<br>
MULT= 1 ISPLIT= 8<br>
Ni2 NPT= 781 R0=.000050000 RMT= 1.78000 Z: 28.00000<br>
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
1.0000000 0.0000000 0.0000000<br>
ATOM -3: X=0.25000000 Y=0.25000000 Z=0.25000000<br>
MULT= 2 ISPLIT= 8<br>
-3: X=0.75000000 Y=0.75000000 Z=0.75000000<br>
O NPT= 781 R0=.000100000 RMT= 1.53000 Z: 8.00000<br>
########<br>
<br>
So is the following the right input for DIPAN?<br>
<br>
160. 0 r_max (needs to be converged)<br>
1.70387 magnetic moment of Ni1<br>
-1.70387 magnetic moment of Ni2<br>
0.000 magnetic moment of O<br>
244.66702 volume of cell<br>
2 2 mag directions (AFM)<br>
0 0 1<br>
0 0 -1<br>
<br>
<br>
Best regards,<br>
Marc<br>
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</blockquote></div><br></div>