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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>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gabo13279@gmail.com><br>
<b>Sent:</b> Tuesday, November 22, 2022 6:32:08 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure</font>
<div> </div>
</div>
<div>
<div>
<p><span style="font-size:11pt;font-family:Arial,sans-serif;color:#212121;background-color: #ffe599"><b>CAUTION:</b> This email originated from outside the organization.
</span></p>
</div>
<div>
<p>What version of WIEN2k are you using?</p>
<p><br>
</p>
<p>In the Linux terminal, try entering the command:<br>
<br>
parabolfit_lapw -h<br>
<br>
If the WIEN2k version you are using has the old buggy script, it should return:<br>
<br>
parabolfit_lapw [ -t 2/3/4 ] [ -f FILEHEAD ] [ -scf '*xxx*.scf' ]<br>
<br>
If it is using the new WIEN2k 21.1 script, it should return the new -g option:<br>
<br>
parabolfit_lapw [ -t 2/3/4 ] [ -f FILEHEAD ] [ -scf '*xxx*.scf' ] [-a/b/g]<br>
</p>
<p><br>
</p>
<p>If I recall correctly, another user got a monoclinic calculation work in WIEN2k 21.1 using commands similar to:</p>
<p><br>
</p>
<p>cd case<br>
</p>
<p>parabolfit_lapw -t 4 -f case -g<br>
</p>
<p><br>
</p>
<p>For your calculation, that would likely be:</p>
<p><br>
</p>
<p>cd <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">
opt_bZn2V2O7_0.7GPa</span></p>
<p>parabolfit_lapw -t 4 -f <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">
opt_bZn2V2O7_0.7GPa</span> -g</p>
<p><br>
</p>
<p><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 don't
have monoclinc files to test it, but "<font color="#ff0000">-t 2/3/4</font>" in the command of your email below instead of "-t 4" could maybe lead to errors.
</span></p>
<p><br>
</p>
<p>Kind Regards,</p>
<p>Gavin</p>
<p>WIEN2k user<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 11/21/2022 5:46 PM, ma.azadparvar wrote:<br>
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<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 prof.
Blaha,</span></p>
<br>
<p dir="ltr" style="line-height:1.38; margin-top:0pt;
margin-bottom:0pt">
<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">Thank you
for your reply. “Case” is not a real name. I wrote “case” to avoid writing a long name. </span></p>
<p dir="ltr" style="line-height:1.38; margin-top:0pt;
margin-bottom:0pt">
<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 folder
name is opt_bZn2V2O7_0.7GPa and the automatic name of the SCF files is opt_bZn2V2O7_0.7GPa_mon___number of structure_defult.scf. Maybe it's not correct?!</span></p>
<p dir="ltr" style="line-height:1.38; margin-top:0pt;
margin-bottom:0pt">
<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">Anyway, I
repeat “parabolfit_lapw “ without (-f FILEHEAD) and that error exists.</span></p>
<p dir="ltr" style="line-height:1.38; margin-top:0pt;
margin-bottom:0pt">
<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">Also, I changed
the parabolfit script to “echo $type | x_lapw -f $file eosfit6” and the error exists too. </span></p>
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margin-bottom:0pt">
<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 cannot
solve this problem. Please guide me to solve it.</span></p>
<font face="georgia, serif"><b>Maliheh Azadparvar</b></font>
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<div id="x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien
<a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">
<wien-bounces@zeus.theochem.tuwien.ac.at></a> on behalf of Peter Blaha <a class="moz-txt-link-rfc2396E" href="mailto:peter.blaha@tuwien.ac.at">
<peter.blaha@tuwien.ac.at></a><br>
<b>Sent:</b> Sunday, November 20, 2022 6:32:35 PM<br>
<b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">
wien@zeus.theochem.tuwien.ac.at</a><br>
<b>Subject:</b> Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure</font>
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<font size="2"><span style="font-size:10pt;">
<div class="PlainText">CAUTION: This email originated from outside the organization.<br>
<br>
Are your files "Case*" or "case*" ?<br>
What is the name of your directory ?<br>
<br>
The capital letter makes a big difference.<br>
<br>
Otherwise, I believe you used -f FILEHEAD in a wrong way (and this<br>
option may even not work).<br>
<br>
If our directory is called "case" and all your files also start with<br>
"case", you should not use -f filehead. This option is only used<br>
when the files are named differently than the directory.<br>
<br>
I suggest you repeat parabolfit without this option.<br>
<br>
<br>
Otherwise it could be that you should edit the following line in parabolfit:<br>
<br>
echo $type | x_lapw eosfit6<br>
change to:<br>
echo $type | x_lapw -f $file eosfit6<br>
<br>
<br>
Am 20.11.2022 um 10:22 schrieb ma.azadparvar:<br>
> Dear Wien2k users,<br>
><br>
> I have optimized a monoclinic structure with option 7 "vary A, B, C ,<br>
> and gamma (4D-case) monoclinic lattice". After optimization without any<br>
> error (using 7 81 1%), I want to obtain lattice parameters. So by<br>
> running the “parabolfit_lapw”:<br>
><br>
>>>>>parabolfit_lapw <font color="#ff0000">-t 2/3/4</font> -f FILEHEAD -scf '*case*.scf' -g<br>
><br>
> After running, I have faced with following error:<br>
><br>
> /bin/ls:no match.<br>
><br>
> The following scf files were used for analysis:<br>
><br>
> Case_1_defult.scf<br>
><br>
> .<br>
><br>
> .<br>
><br>
> .<br>
><br>
> Case_81_defult.scf<br>
><br>
> FILEHEAD.ene and FILEHEAD.latparam generated<br>
><br>
> ERROR IN OPENING UNIT: 10<br>
><br>
> FILE NAME:<br>
><br>
> Case.ene<br>
><br>
> STATUS:old<br>
><br>
> FORM:formatted<br>
><br>
> OPEN FAILED<br>
><br>
> 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w<br>
><br>
><br>
> Please let me know how to solve this problem?<br>
><br>
> Thank you in advance.<br>
><br>
><br>
><br>
> *Maliheh Azadparvar*<br>
><br>
><br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">
Wien@zeus.theochem.tuwien.ac.at</a><br>
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<br>
--<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300<br>
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">
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