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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>
<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">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 face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <peter.blaha@tuwien.ac.at><br>
<b>Sent:</b> Sunday, November 20, 2022 6:32:35 PM<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>
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<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 -t 2/3/4 -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>
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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: peter.blaha@tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a><br>
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