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<p class="MsoNormal">In the Wien root directory, there shall be a command called cif2struct.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Jianxin<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-family:Times;color:black">#############################<br>
Jian-Xin Zhu, Ph.D<br>
Theoretical Division, MS B262<br>
Los Alamos National Laboratory<br>
Los Alamos, New Mexico 87545<br>
Phone: (505) 667 2363 (T-4);<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:Times;color:black">(505) 667 6602 (CINT)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:Times;color:black">Fax: (505) 665 4063<br>
Email: jxzhu.at.lanl.gov<br>
URL: http://cint.lanl.gov<br>
##############################</span><o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:.5in"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peipei Hao <Peipei.Hao@colorado.edu><br>
<b>Reply-To: </b>A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Date: </b>Tuesday, February 19, 2019 at 5:22 PM<br>
<b>To: </b>"wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject: </b>[Wien] Tmaker: command not found<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:.5in"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:.5in">Hi, <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:.5in"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:.5in">-I was running WIEN2k_18.2 in a logging in node of school cluster, with the ifort compiler offered under the intel MPI frame.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:.5in"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:.5in">-I was trying to construct my master input file: case.struct with cif2struct/makestruct and to initialize a SCF calculation<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:.5in"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:.5in">-I could only find a file named "SRC_cif2struct" and so I ran "$WIENROOT/x $WIENROOT/SRC_cif2struct " under the sub-directory where my cif file lies, but only got an empty file named: case.struct;<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:.5in"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:.5in">-Then I tried to construct the struct file with "makestruct" by running "$WIENROOT/makestruct" under the sub-directory, and typing all the structure info required, then if said "Tmaker: command not found" following <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:.5in">"Now, 'datastruct' file is ready.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:.5in">We Run 'Tmaker' for making WIEN2k struct file."<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:.5in">After that, again I got an empty file named: init.struct.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:.5in"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:.5in">-I was doubting whether this problem was caused by an inconsistency between the naming of the related programs under the dir:$WIENROOT and the codes in those executable files, since there is only a directory called
"SRC_Tmaker" rather than "Tmaker", which is similar to the case of the "SRC_cif2struct" files. Or is that possibly caused by some error I made in the original configuration?<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:.5in"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:.5in">-Also, when I tried to run "init_lapw" with one of those example files, similar errors happend with the notification: "$WIENROOT/nn: Command not found."<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:.5in"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:.5in">Thanks,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:.5in">Peipei<o:p></o:p></p>
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