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<div class="moz-cite-prefix">Do the lapw2para and lapw2para_lapw
files exist in $WIENROOT?<br>
<br>
On 9/4/2012 9:05 AM, Yunguo Li wrote:<br>
</div>
<blockquote cite="mid:EB2978FD-0B7D-4A57-9FC2-BCAD0172E191@kth.se"
type="cite">
<meta http-equiv="Content-Type" content="text/html;
charset=ISO-8859-1">
Yes, the $WIENROOT is properly set in .bashrc.
<div><br>
<div>
<div>On Sep 4, 2012, at 4:59 PM, Gavin Abo wrote:</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">
<div bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">After extracting and
expanding Wien2k, are the scripts in<br>
<br>
cd $WIENROOT<br>
<br>
If $WIENROOT is not set to the location of Wien2k 12.1,
then the path in your .bashrc may need to be changed to
its location.<br>
<br>
On 9/4/2012 8:33 AM, Yunguo Li wrote:<br>
</div>
<blockquote
cite="mid:425C019F-77DB-4692-81E5-4B4BD78B695F@kth.se"
type="cite">Dear Gavin,
<div>I have downloaded wien2k_12.1. After compilation, I
found the *para (like lapw2para) scripts can not be
found. They can not generated. Do you know the reason
for my problem?</div>
<div>Thanks.</div>
<div>LI<br>
<div>
<div>On Aug 31, 2012, at 6:48 PM, Gavin Abo wrote:</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">
<div bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">According to the
update list (<a moz-do-not-send="true"
class="moz-txt-link-freetext"
href="http://www.wien2k.at/reg_user/updates/">http://www.wien2k.at/reg_user/updates/</a>),
there are weight-errors for spin-polarization
in SRC_qtl of Wien2k 11.1. This was fixed in
12.1. Maybe this is the cause of the error.<br>
<br>
On 8/31/2012 7:24 AM, Yunguo Li wrote:<br>
</div>
<blockquote
cite="mid:58C1EAFD-6B92-4AD0-8B9D-D8F9F795B6B9@kth.se"
type="cite">Dear Wien2k users and experts,
<div><br>
</div>
<div>I am using wien2k_11.1, to calculate DOS
and XAS, Now I have finished spin polarized
scf calculation. My system is GaN with 32
atoms in a supercell.</div>
<div><br>
</div>
<div>I have a problem when plotting DOS.</div>
<div>I can calculate partial charges by
command: x lapw2 -qtl -c -up, and edit the
case.int. </div>
<div><span style="color: rgb(0, 0, 0);
font-family: Helvetica, Arial, sans-serif;
font-size: medium; font-style: normal;
font-variant: normal; font-weight: normal;
letter-spacing: normal; line-height:
normal; orphans: 2; text-align:
-webkit-auto; text-indent: 0px;
text-transform: none; white-space: normal;
widows: 2; word-spacing: 0px;
-webkit-text-size-adjust: auto;
-webkit-text-stroke-width: 0px;
background-color: rgb(224, 224, 224);
display: inline !important; float: none; ">Header
from GaNCu.qtlup:</span><br style="color:
rgb(0, 0, 0); font-family: Helvetica,
Arial, sans-serif; font-size: medium;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing:
normal; line-height: normal; orphans: 2;
text-align: -webkit-auto; text-indent:
0px; text-transform: none; white-space:
normal; widows: 2; word-spacing: 0px;
-webkit-text-size-adjust: auto;
-webkit-text-stroke-width: 0px;
background-color: rgb(224, 224, 224); ">
<pre style="font-family: Courier, fixed; color: rgb(0, 0, 0); font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; background-color: rgb(224, 224, 224); position: static; z-index: auto; "> ATOM COLUMN
ATOM Ga1: 1 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
ATOM Ga2: 2 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </pre>
<div>…</div>
</div>
<div>… </div>
<div>
<pre style="font-family: Courier, fixed; color: rgb(0, 0, 0); font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; background-color: rgb(224, 224, 224); ">ATOM Ga31: 31 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
ATOM N: 32 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
</pre>
</div>
<div><br>
</div>
<div>
<div>Title</div>
<div> -0.50 0.002 1.500 0.003 # EMIN, DE,
EMAX, Gauss-broadening(>;de)</div>
<div> 1 N 0.000 # NUMBER OF
DOS-CASES specified below, G/L/B
broadening (Ry)</div>
<div> 0 1 total # atom,
case=column in qtl-header, label</div>
<div>para </div>
</div>
<div><br>
</div>
<div>Then I invoke the command x tetra -up in
w2web, error comes:</div>
<div>
<pre style="font-family: Courier, fixed; color: rgb(0, 0, 0); font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; background-color: rgb(240, 240, 240); ">forrtl: severe (64): input conversion error, unit 4, file /home/x_yunli/WIEN2k/GaNCu/GaNCu.qtlup
Image PC Routine Line Source
libintlc.so.5 00002B7C033F2B1D Unknown Unknown Unknown
libintlc.so.5 00002B7C033F1625 Unknown Unknown Unknown
libifcoremt.so.5 00002B7C02CE9BEC Unknown Unknown Unknown
libifcoremt.so.5 00002B7C02C57B2F Unknown Unknown Unknown
libifcoremt.so.5 00002B7C02C57291 Unknown Unknown Unknown
libifcoremt.so.5 00002B7C02C94C81 Unknown Unknown Unknown
libifcoremt.so.5 00002B7C02C91E01 Unknown Unknown Unknown
tetra 0000000000405360 MAIN__ 225 tetra.f
tetra 0000000000401AAC Unknown Unknown Unknown
libc.so.6 0000003AA8A1D994 Unknown Unknown Unknown
tetra 00000000004019B9 Unknown Unknown Unknown
0.009u 0.009s 0:00.86 0.0% 0+0k 0+0io 0pf+0w
error: command /home/x_yunli/wien2k/tetra uptetra.def failed
</pre>
</div>
<div>Then I tried invoking command x tetra -up
-c from terminal, and the same error appears
too. </div>
<div>I am a new user of wien2k, and I can not
find the reason. Could anyone find the
reason through the error information? </div>
<div>best regards,</div>
<div>L</div>
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