<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
</head>
<body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; color: rgb(0, 0, 0); font-size: 14px; font-family: Calibri, sans-serif; ">
<div>
<div>Gavin,</div>
<div><br>
</div>
<div>Are you saying for version 12.1, I should also comment out line 580?</div>
<div><br>
</div>
<div>Thanks,</div>
<div><br>
</div>
<div>Jianxin</div>
<div><br>
</div>
<div><br>
</div>
</div>
<span id="OLK_SRC_BODY_SECTION">
<div style="font-family:Calibri; font-size:11pt; text-align:left; color:black; BORDER-BOTTOM: medium none; BORDER-LEFT: medium none; PADDING-BOTTOM: 0in; PADDING-LEFT: 0in; PADDING-RIGHT: 0in; BORDER-TOP: #b5c4df 1pt solid; BORDER-RIGHT: medium none; PADDING-TOP: 3pt">
<span style="font-weight:bold">From: </span>Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>><br>
<span style="font-weight:bold">Reply-To: </span>A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Date: </span>Sunday, December 1, 2013 11:40 AM<br>
<span style="font-weight:bold">To: </span>A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Subject: </span>Re: [Wien] Fixed spin calculations with antiferromagnetic order<br>
</div>
<div><br>
</div>
<blockquote id="MAC_OUTLOOK_ATTRIBUTION_BLOCKQUOTE" style="BORDER-LEFT: #b5c4df 5 solid; PADDING:0 0 0 5; MARGIN:0 0 0 5;">
<div>
<div bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix"><b>13.1</b><br>
<br>
if ( "$orb2" == "-orb" ) goto lcore1 <font color="#000099"><= Line 596</font><br>
...<br>
lcore1: <font color="#000099"><= Line 602</font><br>
cp $file.in2_fsm $file.in2c <font color="#000099"><= Line 603</font><br>
<br>
If we remove/comment 596, it looks like 602 and 603 will not be used, should we comment/remove them?<br>
<br>
<b>12.1</b><br>
<br>
cp $file.in2_fsm $file.in2c <font color="#000099"><= Line 580</font><br>
<br>
On 12/1/2013 11:18 AM, Zhu, Jianxin wrote:<br>
</div>
<blockquote cite="mid:CEC0CAA0.25A60%25jxzhu@lanl.gov" type="cite">
<pre wrap="">There is no such a line in the runfsm_lapw with version up to 12.1.
Which version are you referring to, 13.1?
Thanks,
Jianxin
On 12/1/13 2:00 AM, <a class="moz-txt-link-rfc2396E" href="mailto:tran@theochem.tuwien.ac.at">"tran@theochem.tuwien.ac.at"</a><a class="moz-txt-link-rfc2396E" href="mailto:tran@theochem.tuwien.ac.at"><tran@theochem.tuwien.ac.at></a> wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Related to your question, recently a severe bug in the
script runfsm_lapw was fixed:
The following line has to be removed or commented
if ( "$orb2" == "-orb" ) goto lcore1
F. Tran
On Sat, 30 Nov 2013, Alaska Subedi wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Dear Prof. Blaha and others,
Is it possible to do fixed spin moment calculations for
antiferromagnetic order in Wien2k?
Thanks,
Alaska</pre>
</blockquote>
</blockquote>
</blockquote>
]<br>
</div>
</div>
</blockquote>
</span>
</body>
</html>