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<p>cd /home/anupriya/WIEN2k/antio2-6;init_lapw;run_lapw -ec 0.0001
-NI<br>
</p>
<p>The antio2-6.inm should have been created by init_lapw, if using
the terminal, did you run it?</p>
<p>If using w2web (which was very helpful when I first began using
WEIN2k), that should be created during "initialize calc." when the
"Prepare input files" button is clicked. That corresponds to the
"Copy all generated inputs" step seen on page 19 in section "3.7
Initialization of the calculation (init lapw)" of the WIEN2k 18.2
usersguide [
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a>
].<br>
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<p><br>
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<div class="moz-cite-prefix">On 9/28/2018 2:54 AM, Subhasis Panda
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAG7KuRV4DfCXM17dvDrXo7kS1F0AzpeWH5SQZKey8k_uGYwhGA@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="auto">
<div style="font-family:sans-serif;font-size:12.8px" dir="auto">Dear
Wien2k users,</div>
<div style="font-family:sans-serif;font-size:12.8px" dir="auto"><br>
</div>
<div style="font-family:sans-serif;font-size:12.8px" dir="auto">I
have generated the anatase (tetragonal) TiO2 structure with
lattice parameters a=3.782 & c=9.502 angstrom, spacegroup
I41/amd, fractional atomic coordinates are Ti (0,0,0;
0.25,0.75,0.5) and O (0.0438,0.5438,0.0877;
0.2062,0.2062,0.4123; 0.4562,0.9562,0.9123;
0.7938,0.7938,0.5877). The RMT value was set to 1.80 and 1.63
for Ti and O respectively. But after initializing the
calculation when i was running the SCF calculation that time
the following error has been occurred. Kindly help me in
finding the mistake. Thanks in advance.</div>
<div style="font-family:sans-serif;font-size:12.8px" dir="auto"><br>
</div>
<div style="font-family:sans-serif;font-size:12.8px" dir="auto">I've
successfully completed the rutile and columbite phase for the
same material and studied their pressure induced phase
transition.</div>
<div style="font-family:sans-serif;font-size:12.8px" dir="auto"><br>
</div>
<div style="font-family:sans-serif;font-size:12.8px" dir="auto">cd
/home/anupriya/WIEN2k/antio2-6;run_lapw -ec 0.0001 -NI<br>
<br>
hup: Command not found.<br>
head: cannot open 'antio2-6.inm' for reading: No such file or
directory<br>
head: cannot open 'antio2-6.inm' for reading: No such file or
directory<br>
no antio2-6.clmsum(_old) file found, which is necessary for
lapw0 !<br>
<br>
> stop error<br>
</div>
</div>
</blockquote>
<br>
<blockquote type="cite"
cite="mid:CAG7KuRV4DfCXM17dvDrXo7kS1F0AzpeWH5SQZKey8k_uGYwhGA@mail.gmail.com"></blockquote>
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