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<DIV dir=ltr>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: 'Calibri'; COLOR: #000000">
<DIV>Dear Michael</DIV>
<DIV> </DIV>
<DIV align=justify>I think that the problem is the presence of Nd in your
lattice. As far as I know, f-electrons are not only tricky to handle within a
DFT formalism, but they constitute the border of its validity. I would not
expect a great degree of accuracy in your calculations for any PP you may use.
</DIV>
<DIV align=justify> </DIV>
<DIV align=justify>Anyway, you could try with DFT+U with the proper correction
for correlated f-electrons (and maybe d-electrons from Fe as well). Sometimes it
is hard to converge, but it could help. Anyway, I would not expect any miracle.
</DIV>
<DIV align=justify> </DIV>
<DIV align=justify>BTW. Do not waste your time trying to change ecutrho. You are
using a norm-conserving pseudopotential, so that ecutrho is meaningless. </DIV>
<DIV align=justify> </DIV>
<DIV align=justify>Good luck</DIV>
<DIV align=justify> </DIV>
<DIV align=justify>Juanjo</DIV>
<DIV align=justify> </DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: 'Calibri'; COLOR: #000000">Juan J.
Meléndez <BR>Associate Professor<BR>Department of Physics · University of
Extremadura<BR>Avda. de Elvas, s/n 06006 Badajoz (Spain)<BR>Phone: +34 924 28 96
55<BR>Fax: +34 924 28 96 51<BR>Email: melendez@unex.es<BR>Web:
http://materiales.unex.es/miembros/personal/jj-melendez/Index.html</DIV>
<DIV
style="FONT-SIZE: small; FONT-FAMILY: 'Calibri'; FONT-WEIGHT: normal; COLOR: #000000; FONT-STYLE: normal; TEXT-DECORATION: none; DISPLAY: inline">
<DIV style="FONT: 10pt tahoma"><FONT size=3 face=Calibri></FONT> </DIV>
<DIV style="BACKGROUND: #f5f5f5; FONT: 10pt tahoma">
<DIV style="font-color: black"><B>From:</B> <A
title=kurth.17@buckeyemail.osu.edu
href="mailto:kurth.17@buckeyemail.osu.edu">Kurth, Michael R.</A> </DIV>
<DIV><B>Sent:</B> Monday, June 16, 2014 5:52 PM</DIV>
<DIV><B>To:</B> <A title=pw_forum@pwscf.org
href="mailto:pw_forum@pwscf.org">PWSCF Forum</A> </DIV>
<DIV><B>Subject:</B> Re: [Pw_forum] Nd2Fe14B Magnetization</DIV></DIV>
<DIV> </DIV></DIV>
<DIV
style="FONT-SIZE: small; FONT-FAMILY: 'Calibri'; FONT-WEIGHT: normal; COLOR: #000000; FONT-STYLE: normal; TEXT-DECORATION: none; DISPLAY: inline">
<DIV class=WordSection1>
<P class=MsoNormal><SPAN
style="FONT-SIZE: 11pt; FONT-FAMILY: 'Calibri','sans-serif'; COLOR: #1f497d">Dear
Dr. Rebaza,<o:p></o:p></SPAN></P>
<P class=MsoNormal><SPAN
style="FONT-SIZE: 11pt; FONT-FAMILY: 'Calibri','sans-serif'; COLOR: #1f497d"><o:p></o:p></SPAN> </P>
<P class=MsoNormal><SPAN
style="FONT-SIZE: 11pt; FONT-FAMILY: 'Calibri','sans-serif'; COLOR: #1f497d">Thank
you for the reply. We did increase ecutrho to approximately 6 times the
ecutwfc value and did not see a notable difference in the calculation. As far as
the value of ecutwfc=260, we arrived at this value after running calculations at
ecutwfc=300 and not observing a 1 mRy/atom difference in the total energy. We
also have tested PBE and PW pseudopotentials but have not observed a difference
in the total magnetization value. <o:p></o:p></SPAN></P>
<P class=MsoNormal><SPAN
style="FONT-SIZE: 11pt; FONT-FAMILY: 'Calibri','sans-serif'; COLOR: #1f497d"><o:p></o:p></SPAN> </P>
<P class=MsoNormal><SPAN
style="FONT-SIZE: 11pt; FONT-FAMILY: 'Calibri','sans-serif'; COLOR: #1f497d">Sincerely,<o:p></o:p></SPAN></P>
<P class=MsoNormal><SPAN
style="FONT-SIZE: 11pt; FONT-FAMILY: 'Calibri','sans-serif'; COLOR: #1f497d">Michael
Kurth<o:p></o:p></SPAN></P>
<P class=MsoNormal><SPAN
style="FONT-SIZE: 11pt; FONT-FAMILY: 'Calibri','sans-serif'; COLOR: #1f497d"><o:p></o:p></SPAN></P>
<P class=MsoNormal><SPAN
style="FONT-SIZE: 11pt; FONT-FAMILY: 'Calibri','sans-serif'; COLOR: #1f497d">Graduate
Student in Nuclear Engineering<o:p></o:p></SPAN></P>
<P class=MsoNormal><SPAN
style="FONT-SIZE: 11pt; FONT-FAMILY: 'Calibri','sans-serif'; COLOR: #1f497d">Department
of Mechanical and Aerospace Engineering<o:p></o:p></SPAN></P>
<P class=MsoNormal><SPAN
style="FONT-SIZE: 11pt; FONT-FAMILY: 'Calibri','sans-serif'; COLOR: #1f497d">The
Ohio State University<o:p></o:p></SPAN></P>
<P class=MsoNormal><B><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Tahoma','sans-serif'">From:</SPAN></B><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Tahoma','sans-serif'">
pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org] <B>On Behalf Of
</B>Arles V. Gil Rebaza<BR><B>Sent:</B> Monday, June 16, 2014 11:28
AM<BR><B>To:</B> PWSCF Forum<BR><B>Subject:</B> Re: [Pw_forum] Nd2Fe14B
Magnetization<o:p></o:p></SPAN></P>
<P class=MsoNormal><o:p></o:p> </P>
<DIV>
<P class=MsoNormal>Dear Michael, are you sure that "<SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; COLOR: black">ecutwfc =
260.0" is a enough value for your system, may be you should increse, and you're
using the default value of "ecutrho", try to converge with this
tag.!!!</SPAN><o:p></o:p></P>
<DIV>
<P class=MsoNormal><o:p></o:p> </P></DIV>
<DIV>
<P class=MsoNormal><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; COLOR: black">Best</SPAN><o:p></o:p></P></DIV>
<DIV>
<P class=MsoNormal><o:p></o:p> </P></DIV>
<DIV>
<P class=MsoNormal><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; COLOR: black">PhD. Arles V.
GIl Rebaza</SPAN><o:p></o:p></P></DIV>
<DIV>
<P class=MsoNormal><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; COLOR: black">Instituto de
Física La Plata</SPAN><o:p></o:p></P></DIV>
<DIV>
<P class=MsoNormal><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'; COLOR: black">La Plata -
Argentina</SPAN><o:p></o:p></P></DIV></DIV>
<DIV>
<P class=MsoNormal style="MARGIN-BOTTOM: 12pt"><o:p></o:p> </P>
<DIV>
<P class=MsoNormal>2014-06-16 12:16 GMT-03:00 Kurth, Michael R. <<A
href="mailto:kurth.17@buckeyemail.osu.edu"
target=_blank>kurth.17@buckeyemail.osu.edu</A>>:<o:p></o:p></P>
<DIV>
<DIV>
<P class=MsoNormal
style="BACKGROUND: white; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><SPAN
style="COLOR: #282828"> </SPAN><o:p></o:p></P>
<P style="BACKGROUND: white"><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: black">Hello,</SPAN><o:p></o:p></P>
<P style="BACKGROUND: white"><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: black"> </SPAN><o:p></o:p></P>
<P style="BACKGROUND: white"><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: black">I am trying to
calculate the magnetization of NdFeB which is a ferromagnetic material and a
metal. This calculation has been done before using different methods than plane
waves and pseudopotentials. Moreover, the magnetization per formula unit has
been experimentally measured. The previous calculations and experimental values
agree and report a magnetization per formula unit of around 37 Bohr Magneton.
The previous calculations used the Generalized Gradient Approximation for the
exchange correlation functional.</SPAN><o:p></o:p></P>
<P style="BACKGROUND: white"><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: black"> </SPAN><o:p></o:p></P>
<P style="BACKGROUND: white"><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: black">We first tried the
calculation using the default number of bands and the input file is attached
below:</SPAN><o:p></o:p></P>
<P style="BACKGROUND: white"><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: black"> </SPAN><o:p></o:p></P><PRE style="WORD-WRAP: break-word; BACKGROUND: white; WHITE-SPACE: pre-wrap"><SPAN style="COLOR: black">&control</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black"> calculation='scf'</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black"> restart_mode='from_scratch',</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black"> wf_collect=.TRUE.,</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black"> prefix='NdFeB',</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black"> pseudo_dir = '/usr/local/espresso/espresso-5.0.3/pseudo/',</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black"> outdir = '/fs/lustre/osu7834/NdFeB/'</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">/</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">&system</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black"> ibrav=0, nat=68, ntyp=3,</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black"> nspin=2, starting_magnetization(1)=0.6, starting_magnetization(2)=0.6, starting_magnetization(3)=0.6,</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black"> ecutwfc = 260.0</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black"> occupations='smearing', smearing='mv', degauss=0.002</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">/</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">&electrons</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black"> conv_thr=1.0e-6</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black"> mixing_beta=0.02</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black"> mixing_mode = 'local-TF'</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">/</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">CELL_PARAMETERS {angstrom}</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">8.8 0.0 0.0</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">0.0 12.19 0.0</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">0.0 0.0 8.8</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">ATOMIC_SPECIES</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Nd 144.24 Nd.pbe-mt_fhi.UPF</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 55.845 Fe.pbe-mt_fhi.UPF </SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">B 10.811 B.pbe-mt_fhi.UPF </SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">ATOMIC_POSITIONS {angstrom}</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">B 5.54400 0.00000 3.25600</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">B 3.25600 0.00000 5.54400</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">B 7.65600 6.09500 7.65600</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">B 1.14400 6.09500 1.14400</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 4.40000 0.00000 0.00000</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 4.40000 6.09500 0.00000</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 0.00000 6.09500 4.40000</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 0.00000 0.00000 4.40000</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 4.40000 1.37747 4.40000</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 0.00000 7.47247 0.00000</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 0.00000 4.71753 0.00000</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 4.40000 10.81253 4.40000</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 0.85360 2.49895 0.85360</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 7.94640 2.49895 7.94640</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 5.25360 8.59395 3.54640</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 3.54640 8.59395 5.25360</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 5.25360 3.59605 3.54640</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 3.54640 3.59605 5.25360</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 0.85360 9.69105 0.85360</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 7.94640 9.69105 7.94640</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 2.79840 3.01093 2.79840</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 6.00160 3.01093 6.00160</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 7.19840 9.10593 1.60160</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 1.60160 9.10593 7.19840</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 7.19840 3.08407 1.60160</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 1.60160 3.08407 7.19840</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 2.79840 9.17907 2.79840</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 6.00160 9.17907 6.00160</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 4.99840 1.56032 1.97120</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 3.80160 1.56032 6.82880</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 6.37120 7.65532 8.20160</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 2.42880 7.65532 0.59840</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 0.59840 4.53468 2.42880</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 8.20160 4.53468 6.37120</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 1.97120 10.62968 4.99840</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 6.82880 1.56032 3.80160</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 3.80160 10.62968 6.82880</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 4.99840 10.62968 1.97120</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 2.42880 4.53468 0.59840</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 6.37120 4.53468 8.20160</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 8.20160 7.65532 6.37120</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 0.59840 7.65532 2.42880</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 6.82880 10.62968 3.80160</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 1.97120 1.56032 4.99840</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 3.15920 2.14544 0.34320</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 5.64080 2.14544 8.45680</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 4.74320 8.24044 1.24080</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 4.05680 8.24044 7.55920</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 7.55920 3.94956 4.05680</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 1.24080 3.94956 4.74320</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 0.34320 10.04456 3.15920</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 8.45680 2.14544 5.64080</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 5.64080 10.04456 8.45680</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 3.15920 10.04456 0.34320</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 4.05680 3.94956 7.55920</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 4.74320 3.94956 1.24080</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 1.24080 8.24044 4.74320</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 7.55920 8.24044 4.05680</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 8.45680 10.04456 5.64080</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Fe 0.34320 2.14544 3.15920</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Nd 2.34080 0.00000 2.34080</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Nd 6.45920 0.00000 6.45920</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Nd 6.74080 6.09500 2.05920</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Nd 2.05920 6.09500 6.74080</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Nd 7.56800 0.00000 1.23200</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Nd 1.23200 0.00000 7.56800</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Nd 5.63200 6.09500 5.63200</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">Nd 3.16800 6.09500 3.16800</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black"> </SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">K_POINTS {automatic}</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black">4 4 4 0 0 0</SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black"> </SPAN><o:p></o:p></PRE><PRE style="BACKGROUND: white"><SPAN style="COLOR: black"> </SPAN><o:p></o:p></PRE>
<P style="BACKGROUND: white"><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: black">This input file was
prepared after checking convergence with respect to the energy cutoff and the
number of points and did converge after 2 restart runs. Unfortunately, we
obtained a magnetization of 25 Bohr Magneton/f.u. (which is too
small).</SPAN><o:p></o:p></P>
<P style="BACKGROUND: white"><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: black"> </SPAN><o:p></o:p></P>
<P style="BACKGROUND: white"><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: black">Furthermore, and after
checking for convergence with respect to the number of bands (by adding more
bands) we found that we end up with a magnetization of 50 Bohr Magneton/f.u.
(which is too big).</SPAN><o:p></o:p></P>
<P style="BACKGROUND: white"><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: black">I also think that the
degauss value used for smearing is small enough and can't be the
problem.</SPAN><o:p></o:p></P>
<P style="BACKGROUND: white"><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: black">Are there any
recommendations for what other parameters I could examine to help me get the
right answer?</SPAN><o:p></o:p></P>
<P style="BACKGROUND: white"><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: black"> </SPAN><o:p></o:p></P>
<P style="BACKGROUND: white"><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: black">Your help is greatly
appreciated!</SPAN><o:p></o:p></P>
<P style="BACKGROUND: white"><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: black"> </SPAN><o:p></o:p></P>
<P class=MsoNormal
style="mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"> <o:p></o:p></P>
<P class=MsoNormal
style="mso-margin-top-alt: auto; mso-margin-bottom-alt: auto">Sincerely,<o:p></o:p></P>
<P class=MsoNormal
style="mso-margin-top-alt: auto; mso-margin-bottom-alt: auto">Michael
Kurth<o:p></o:p></P>
<P class=MsoNormal
style="mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"> <o:p></o:p></P>
<P style="BACKGROUND: white"><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: black">Graduate Student in
Nuclear Engineering</SPAN><o:p></o:p></P>
<P style="BACKGROUND: white"><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: black">Department of
Mechanical and Aerospace Engineering</SPAN><o:p></o:p></P>
<P style="BACKGROUND: white"><SPAN
style="FONT-FAMILY: 'Calibri','sans-serif'; COLOR: black">The Ohio State
University </SPAN><o:p></o:p></P>
<P class=MsoNormal
style="mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"> <o:p></o:p></P>
<P class=MsoNormal
style="mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"> <o:p></o:p></P></DIV></DIV>
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