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<p>On page 138 of the WIEN2k 21.1 usersguide [1], you can see that
the .in1 file format of the second line should be:</p>
<p>7.500 <font color="#0000ff">10</font> 4 ELPA pxq BL 64
(R-mt*K-max; MAX l, max l for hns )<br>
</p>
<p>However, your MgO.in1 has:</p>
<p> 8 <font color="#ff0000">8.0</font> 4 ELPA pxq BL 64
(R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)<br>
</p>
<p>The value for MAX L IN WF must be an integer (e.g., <font
color="#0000ff">10</font>), but the error is happening because
you put a float (e.g. <font color="#ff0000">8.0</font>).<br>
</p>
<p><font face="Times New Roman">[1]
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a></font></p>
<p><font face="Times New Roman">Kind Regards,</font></p>
<font face="Times New Roman">Gavin</font><br>
<font face="Times New Roman">WIEN2k user</font>
<p><font face="Times New Roman"><br>
</font></p>
<div class="moz-cite-prefix">On 7/5/2022 10:21 AM,
<a class="moz-txt-link-abbreviated" href="mailto:413119008@nitt.edu">413119008@nitt.edu</a> wrote:<br>
</div>
<blockquote type="cite"
cite="mid:20220705215108.Horde.3io_eS_ZUiXJx2i4H_Xm8wc@students.nitt.edu"><br>
i have attached the file with the mail.Please find the attachment
<br>
<br>
with regards
<br>
<br>
Narayanan
<br>
<br>
Quoting Gavin Abo <a class="moz-txt-link-rfc2396E" href="mailto:gabo13279@gmail.com"><gabo13279@gmail.com></a>:
<br>
<br>
<blockquote type="cite">There appears to a problem with the
contents of your MgO.in1 file. You would need to share your
MgO.in1 file, if you need further assistance with that.
<br>
<br>
Kind Regards,
<br>
<br>
Gavin
<br>
WIEN2k user
<br>
<br>
On 7/5/2022 9:01 AM, <a class="moz-txt-link-abbreviated" href="mailto:413119008@nitt.edu">413119008@nitt.edu</a> wrote:
<br>
<blockquote type="cite">Thank you very much sir for your
help.Now that error is resolved.
<br>
But again in SCF calculation i am getting error.I have
attached the error below
<br>
<br>
STOP KGEN ENDS
<br>
next is dstart
<br>
<blockquote type="cite"> dstart -p (20:17:43) running
dstart in single mode
<br>
</blockquote>
STOP DSTART ENDS
<br>
2.220u 0.313s 0:00.57 443.8% 0+0k 0+768io 0pf+0w
<br>
-----> new MgO.in0 generated
<br>
init_lapw finished ok
<br>
running dstart in single mode
<br>
STOP DSTART ENDS
<br>
2.230u 0.303s 0:00.57 443.8% 0+0k 0+696io 0pf+0w
<br>
0.047u 0.003s 0:00.05 80.0% 0+0k 0+680io 0pf+0w
<br>
clmextrapol_lapw has generated a new MgO.clmsum
<br>
STOP LAPW0 END
<br>
At line 393 of file inilpw.f (unit = 5, file = 'MgO.in1')
<br>
Fortran runtime error: Bad integer for item 2 in list input
<br>
<br>
Error termination. Backtrace:
<br>
#0 0x14596cea132a
<br>
#1 0x14596cea1ed5
<br>
#2 0x14596cea269d
<br>
#3 0x14596d00eba4
<br>
#4 0x14596d011e9a
<br>
#5 0x14596d013379
<br>
#6 0x562e1cb22db5
<br>
#7 0x562e1cb26396
<br>
#8 0x562e1cafbd3e
<br>
#9 0x14596c2cac86
<br>
#10 0x562e1cafbd69
<br>
#11 0xffffffffffffffff
<br>
grep: lapw2*.error: No such file or directory
<br>
<br>
<blockquote type="cite"> stop error
<br>
</blockquote>
</blockquote>
</blockquote>
<pre class="moz-quote-pre" wrap=""></pre>
</blockquote>
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