<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<meta name="Generator" content="Microsoft Word 14 (filtered medium)">
<!--[if !mso]><style>v\:* {behavior:url(#default#VML);}
o\:* {behavior:url(#default#VML);}
w\:* {behavior:url(#default#VML);}
.shape {behavior:url(#default#VML);}
</style><![endif]--><style><!--
/* Font Definitions */
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:Tahoma;
panose-1:2 11 6 4 3 5 4 4 2 4;}
@font-face
{font-family:Consolas;
panose-1:2 11 6 9 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
margin-bottom:.0001pt;
font-size:12.0pt;
font-family:"Times New Roman","serif";}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
p
{mso-style-priority:99;
mso-margin-top-alt:auto;
margin-right:0in;
mso-margin-bottom-alt:auto;
margin-left:0in;
font-size:12.0pt;
font-family:"Times New Roman","serif";}
pre
{mso-style-priority:99;
mso-style-link:"HTML Preformatted Char";
margin:0in;
margin-bottom:.0001pt;
font-size:10.0pt;
font-family:"Courier New";}
span.HTMLPreformattedChar
{mso-style-name:"HTML Preformatted Char";
mso-style-priority:99;
mso-style-link:"HTML Preformatted";
font-family:Consolas;}
span.EmailStyle20
{mso-style-type:personal-reply;
font-family:"Calibri","sans-serif";
color:#1F497D;}
.MsoChpDefault
{mso-style-type:export-only;
font-family:"Calibri","sans-serif";}
@page WordSection1
{size:8.5in 11.0in;
margin:1.0in 1.0in 1.0in 1.0in;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="EN-US" link="blue" vlink="purple">
<div class="WordSection1">
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Dear Dr. Rebaza,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;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:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Sincerely,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Michael Kurth<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;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:11.0pt;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:11.0pt;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:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span style="font-size:10.0pt;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:10.0pt;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:10.0pt;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:10.0pt;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:10.0pt;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:10.0pt;font-family:"Courier New";color:black">La Plata - Argentina</span><o:p></o:p></p>
</div>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><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="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:white">
<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="background:white;word-wrap:break-word;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>
<p class="MsoNormal"><br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><o:p></o:p></p>
</div>
<p class="MsoNormal"><br>
<br clear="all">
<o:p></o:p></p>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<p class="MsoNormal">-- <br>
###---------> Arles V. <---------### <o:p></o:p></p>
</div>
<div class="MsoNormal" align="center" style="text-align:center">
<hr size="1" width="100%" noshade="" style="color:#A0A0A0" align="center">
</div>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">No virus found in this message.<br>
Checked by AVG - <a href="http://www.avg.com">www.avg.com</a><br>
Version: 2014.0.4592 / Virus Database: 3964/7686 - Release Date: 06/16/14<o:p></o:p></p>
</div>
</body>
</html>