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<p><font face="Times New Roman">Yes, the SELECT error can be due to
a bad struct file:<br>
</font></p>
<font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04617.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04617.html</a></font><br>
<font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10860.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10860.html</a><br>
</font>
<p><font face="Times New Roman">You are correct to post the struct
file as the problem is likely do to it.</font></p>
<p><font face="Times New Roman">I see 0.66670000 in your struct file
below instead of perhaps 0.6666666</font><font face="Times New
Roman"><font face="Times New Roman">7</font>, did you check if
you have the 2/3 and 1/3 problem with your struct file:<br>
</font></p>
<font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14955.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14955.html</a></font><br>
<font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10094.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10094.html</a></font><br>
<font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06287.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06287.html</a></font>
<p><font face="Times New Roman"><br>
</font></p>
<div class="moz-cite-prefix">On 1/13/2020 10:13 PM, Subhasis Panda
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAG7KuRW=6LXrDphfGD1p_n0g0SbvASKc_Lc8_JpOTAVavzCyYQ@mail.gmail.com">
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<div>Dear wien2k users,</div>
<div>I'm trying to calculate the formation energy for RbPbI3.
For that, I'm trying to estimate the energy of PbI2 and RbI.
I've already calculated the energy for
RbPbI3.</div>
<div><br>
</div>
<div>During the run_lapw step, the following error is
encountered. Looking forward to your kind help.</div>
<div><br>
</div>
<div>"hup: Command not found.
<pre style="white-space:pre-wrap"> LAPW0 END
SELECT - Error
grep: lapw2*.error: No such file or directory
> stop error"
</pre>
<pre style="white-space:pre-wrap">I have searched the mailing list for a solution and also tried to run the same by changing RMT values. Still the error persists. I'm not performing any parallel calculations.
</pre>
<pre style="white-space:pre-wrap">Following is the struct file.
pbi2-3
H LATTICE,NONEQUIV.ATOMS: 2 164_P-3m1
MODE OF CALC=RELA unit=ang
8.613375 8.613375 13.201632 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
Pb NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 82.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33330000 Y=0.66670000 Z=0.26750000
MULT= 6 ISPLIT= 8
-2: X=0.66670000 Y=0.33330000 Z=0.73250000
-2: X=0.33330000 Y=0.66660000 Z=0.26750000
-2: X=0.66670000 Y=0.33340000 Z=0.73250000
-2: X=0.33340000 Y=0.66670000 Z=0.26750000
-2: X=0.66660000 Y=0.33330000 Z=0.73250000
I NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 53.000
LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254
0.0000000-0.8660254 0.5000000
1.0000000 0.0000000 0.0000000
12 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
-1 1 0 0.00000000
0 0-1 0.00000000
1
-1 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
3
-1 1 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
4
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
5
0 1 0 0.00000000
-1 1 0 0.00000000
0 0-1 0.00000000
6
0-1 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
7
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
8
1-1 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
9
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
10
1-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
11
1 0 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
12</pre>
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Best regards,<br>
<span
style="font-family:"trebuchet
ms",sans-serif">------------------------------------------------------------</span><br
style="font-family:"trebuchet
ms",sans-serif">
<font style="color:rgb(102,102,102)"
size="2" face="'comic sans ms',
sans-serif">Subhasis Panda<br>
</font></div>
<font style="color:rgb(102,102,102)"
size="2" face="'comic sans ms',
sans-serif">Assistant Professor<br>
</font></div>
<font style="color:rgb(102,102,102)"
size="2" face="'comic sans ms',
sans-serif">Department of Physics<br>
</font></div>
<font style="color:rgb(102,102,102)"
size="2" face="'comic sans ms',
sans-serif">National Institute of
Technology Silchar<br>
</font></div>
<font style="color:rgb(102,102,102)"
size="2" face="'comic sans ms',
sans-serif">Assam, India - 788010.<br>
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</font><span
style="font-family:"trebuchet
ms",sans-serif">-------------------------------------------------------------</span><br>
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</blockquote>
<blockquote type="cite"
cite="mid:CAG7KuRW=6LXrDphfGD1p_n0g0SbvASKc_Lc8_JpOTAVavzCyYQ@mail.gmail.com"></blockquote>
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