<html><body><div style="color:#000; background-color:#fff; font-family:bookman old style, new york, times, serif;font-size:12pt">Respected Gavin Abo and wien Community<br><br>I still get the sam result even after doing calculations with down state. Kindly have a look at the <b>x spaghetti (attached below). </b>Thank you once again<br><br>
Commandline: <b>x spaghetti </b><br>
Program input is: <b>""</b>
<br>
<br>
<pre> number of k-points read in case.vector= 111
k-point nr 1 not treated with irrep
k-point nr 81 not treated with irrep
k-point nr 82 not treated with irrep
k-point nr 83 not treated with irrep
k-point nr 84 not treated with irrep
k-point nr 85 not treated with irrep
k-point nr 86 not treated with irrep
k-point nr 87 not treated with irrep
k-point nr 88 not treated with irrep
k-point nr 89 not treated with irrep
k-point nr 90 not treated with irrep
k-point nr 91 not treated with irrep
k-point nr 92 not treated with irrep
k-point nr 93 not treated with irrep
k-point nr 94 not treated with irrep
k-point nr 95 not treated with irrep
k-point nr 96 not treated with irrep
k-point nr 97 not treated with irrep
k-point nr 98 not treated with irrep
k-point nr 99 not treated with irrep
k-point nr 100 not treated with irrep
k-point nr 101 not treated with irrep
here 80 C4v
SPAGH END
0.258u 0.218s 0:00.48 95.8% 0+0k 0+7912io 0pf+0w
</pre><br><br><div>Best wishes<br>Masood<br><br> <blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; margin-top: 5px; padding-left: 5px;"> <div style="font-family: bookman old style, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Gavin Abo <gsabo@crimson.ua.edu><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, April 8, 2013 12:04 AM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] Problem in calculating effective mass along High symmetry direction<br> </font> </div> <br>
<div id="yiv1996167824">
<div>
<div class="yiv1996167824moz-cite-prefix">According the post is this link:<br>
<br>
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/015945.html<br>
<br>
You need to run "x lapw1 -dn".<br>
<br>
On 4/7/2013 7:54 AM, Masood Yousaf wrote:<br>
</div>
<blockquote type="cite">
<div style="color:#000;background-color:#fff;font-family:bookman old style, new york, times, serif;font-size:12pt;">Respected
Wien2k Community<br>
<br>
We are relatively inexperience in calculating effective mass. We
see that some files are unreadable in <b>x lapw2 -band -qtl -up
</b>. We try to fix the problem in many ways but problem
persist. Kindly suggest the correction<br>
<br>
Commandline: <b>x lapw2 -band -qtl -up </b><br>
Program input is: <b>""</b>
<br>
<br>
<pre>forrtl: severe (24): end-of-file during read, unit 29, file /home/wien2k/masood/PressureHgZnIn2S4/HgIn2S4/calculations/GGAU/0b/0b.energydn
Image PC Routine Line Source
lapw2 000000000053BE1A Unknown Unknown Unknown
lapw2 000000000053A995 Unknown Unknown Unknown
lapw2 00000000004DF6B6 Unknown Unknown Unknown
lapw2 000000000049C476 Unknown Unknown Unknown
lapw2 000000000049BBE9 Unknown Unknown Unknown
lapw2 00000000004BF019 Unknown Unknown Unknown
lapw2 000000000043457F fermi_ 67 fermi_tmp_.F
lapw2 00000000004726F3 MAIN__ 278 lapw2_tmp_.F
lapw2 0000000000403CEC Unknown Unknown Unknown
libc.so.6 0000003A1922169D Unknown Unknown Unknown
lapw2 0000000000403BE9 Unknown Unknown Unknown
0.444u 0.006s 0:00.48 91.6% 0+0k 184+200io 1pf+0w
error: command /home/wien2k/wien2k/lapw2 uplapw2.def failed
</pre>
<div>Best wishes<br>
Masood<br>
</div>
</div>
</blockquote>
<br>
</div>
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