<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Go to the directory, do</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">"mkdir Bad ; cp * Bad ; mv MoS2-Ti-3.struct t ; rm MoS2* ; mv t MoS2-Ti.struct"</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT TO ACCEPT THE CHANGE SAY "Y" (yes).</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 5, 2022 at 12:53 PM delamora <<a href="mailto:delamora@unam.mx">delamora@unam.mx</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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Gavin Abo and Lawrence Marks,<br>
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Thanks for your answers, but I still get the same problem</div>
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I make the supercell, add an impurity (Ti) calculate Rmt<br>
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then I try two possibilities</div>
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a) I run "sgroup" and get the new struct file</div>
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b) I run "nn" get the new file and then "sgroup" and get the new file</div>
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in both cases I get a problem;</div>
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<pre>> inputfiles for lapw1c/2c prepared, no inversion present (12:49:05)
next is kgen
forrtl: severe (24): end-of-file during read, unit 20, file /home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
Image PC Routine Line Source
kgen 000000000045C74B Unknown Unknown Unknown
kgen 0000000000425E78 Unknown Unknown Unknown
kgen 00000000004047B5 MAIN__ 195 main.f
kgen 00000000004041B2 Unknown Unknown Unknown
<a href="http://libc-2.24.so" target="_blank">libc-2.24.so</a> 0000152A64B03431 __libc_start_main Unknown Unknown
kgen 00000000004040AA Unknown Unknown Unknown
\n stop error \n
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Here include the struct file of the a) option</div>
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Pablo<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi</div></div>