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<p>From the error message, it looks like the program (eosfit6)
encounters an issue reading in the energy values in your
opt_bZn2V2O7_0.7GPa.ene file.<br>
<br>
As Lyudmila has already mentioned [1], if you need additional help
with that, you would need to provide the opt_bZn2V2O7_0.7GPa.ene
file.<br>
<br>
[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22119.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22119.html</a><br>
<br>
</p>
Kind Regards,<br>
Gavin<br>
WIEN2k user
<p><br>
</p>
<div class="moz-cite-prefix">On 11/22/2022 12:35 AM, ma.azadparvar
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:013e5633fb104965a1c9db4cae8f819d@hsu.ac.ir">
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<p dir="ltr"
style="line-height:1.38;margin-top:0pt;margin-bottom:12pt;"
id="docs-internal-guid-59327522-7fff-3a96-fdbf-11418f8da462">
<span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">Dear Gavin,</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">Thanks
for your reply. I am using WIEN2k 21.1.</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">The
command << parabolfit_lapw -t 4 -f case -g >> is correct and generates case.ene and case.latparam.</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">Unfortunately,
I have faced another error:</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">opt_bZn2V2O7_0.7GPa.ene
and opt_bZn2V2O7_0.7GPa.latparam generated</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;"> Enter
dimension of fit (number of variable lattice parameters, 1-6):</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;"> </span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">4 fitcase
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">15 parameter</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">forrtl:
severe (59): list-directed I/O syntax error, unit 10, file /home/path/opt_bZn2V2O7_0.7GPa/opt_bZn2V2O7_0.7GPa.ene</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">Image
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">PC
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">Routine
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">Line
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">Source
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;"> </span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">eosfit6
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">000000000047B87B
Unknown </span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">Unknown Unknown</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">eosfit6
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">000000000044A652
Unknown </span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">Unknown Unknown</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">eosfit6
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">000000000044907C
Unknown </span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">Unknown Unknown</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">eosfit6
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">0000000000403EED
MAIN__ </span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">67 eosfit6.f</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">eosfit6
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">0000000000403822
Unknown </span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">Unknown Unknown</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">libc.so.6
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">000014D41DC01D90
Unknown </span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">Unknown Unknown</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">libc.so.6
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">000014D41DC01E40
__libc_start_main </span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">Unknown Unknown</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">eosfit6
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">0000000000403725
Unknown </span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">
</span><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">Unknown Unknown</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">0.000u
0.012s 0:00.01 100.0% 0+0k 0+0io 0pf+0w</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:italic;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">error:
command /home/path/wien2k/eosfit6 eosfit6.def failed</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">I
have checked case.ene and case.scf files related to the pointed line (67) but I could not find any bad numbers or any errors.</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">Please
let me know how to fix it.</span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:12pt;margin-bottom:12pt;"><span style="font-size:12pt;font-family:'Times New Roman';color:#000000;background-color:transparent;font-weight:400;font-style:normal;font-variant:normal;text-decoration:none;vertical-align:baseline;white-space:pre;white-space:pre-wrap;">Best
regards.</span></p>
<font face="georgia, serif"><b>Maliheh Azadparvar</b></font></div>
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