<div dir="ltr">Thanks.<div><br></div><div>I have tried the tutorial on my workstation.. and I have the same error message than for my case:</div><div><br></div><div><font face="monospace">At line 481 of file fold2Bloch.F90 (unit = 11, file = 'Ga8As7Bi1.vector')<br>Fortran runtime error: End of file<br><br>Error termination. Backtrace:</font></div><div><br></div><div>When I compiled fold2Bloch, I obtained a warning, however I did not expected to be fatal, so I did not mention it:</div><div><br></div><div><font face="monospace"> dir=1<br> 1<br>Warning: Extension: Conversion from INTEGER(4) to LOGICAL(4) at (1)</font></div><div><font face="monospace"><br></font></div><div><font face="monospace"><br></font><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><pre style="white-space:pre-wrap"><font face="monospace, monospace" size="1">Catalina Coll </font></pre><pre style="white-space:pre-wrap"><font face="monospace, monospace" size="1">PhD Candidate</font></pre><pre style="white-space:pre-wrap"><font face="monospace, monospace" size="1">LENS - Laboratory of Electron Nanoscopy
MIND - Micro-Nanotechnology and Nanoscopies for electrophotonic Devices
IN2UB - Institute of Nanoscience and Nanotechnology</font></pre><pre style="white-space:pre-wrap"><font face="monospace, monospace" size="1">
Departament d'Enginyeria Electrònica i Biomèdica - Universitat de Barcelona
<br></font></pre></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Missatge de Oleg Rubel <<a href="mailto:rubelo@mcmaster.ca">rubelo@mcmaster.ca</a>> del dia dc., 1 d’abr. 2020 a les 16:54:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Please take a look at this tutorial:<br>
<a href="https://github.com/rubel75/fold2Bloch-Wien2k/wiki/Tutorial-2:-Bismuth-in-GaAs" rel="noreferrer" target="_blank">https://github.com/rubel75/fold2Bloch-Wien2k/wiki/Tutorial-2:-Bismuth-in-GaAs</a><br>
<br>
Best regards<br>
Oleg<br>
<br>
On 3/31/2020 5:25 AM, Catalina Coll wrote:<br>
> Thank you very much. I think that now it is well compiled.<br>
> <br>
> However I still have a problem, which seems to come from my supercell.<br>
> To exectute fold2Bloch is necessary how to unfold the vector, like 2:2:2 <br>
> if the used supercell was obtained by 2x2x2. Is that right?<br>
> In my case, I had a cubic unit cell at the beging, I tranformed it to a <br>
> alpha = beta = gamma = 60º using VESTA, this increased the size. <br>
> Basically, I kept this one, as it was huge. Thus, how can I unfold my <br>
> vector using fold2Bloch?<br>
> <br>
> Thanks in advacance<br>
> <br>
> Catalina Coll<br>
> <br>
> PhD Candidate<br>
> <br>
> LENS - Laboratory of Electron Nanoscopy MIND - Micro-Nanotechnology and <br>
> Nanoscopies for electrophotonic Devices IN2UB - Institute of Nanoscience <br>
> and Nanotechnology<br>
> <br>
> Departament d'Enginyeria Electrònica i Biomèdica - Universitat de <br>
> Barcelona c/ Martí i Franquès 1 08028 Barcelona Tel: (+34) 93 403 91 75<br>
> <br>
> <br>
> <br>
> Missatge de Oleg Rubel <<a href="mailto:rubelo@mcmaster.ca" target="_blank">rubelo@mcmaster.ca</a> <mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank">rubelo@mcmaster.ca</a>>> <br>
> del dia dl., 30 de març 2020 a les 15:29:<br>
> <br>
> I will update it too on GitHub. Are there other obstacles?<br>
> <br>
> Best regards<br>
> Oleg<br>
> <br>
> -- <br>
> Oleg Rubel (PhD, PEng)<br>
> Department of Materials Science and Engineering<br>
> McMaster University<br>
> JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada<br>
> Email: <a href="mailto:rubelo@mcmaster.ca" target="_blank">rubelo@mcmaster.ca</a> <mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank">rubelo@mcmaster.ca</a>><br>
> Tel: +1-905-525-9140, ext. 24094<br>
> Web: <a href="http://olegrubel.mcmaster.ca" rel="noreferrer" target="_blank">http://olegrubel.mcmaster.ca</a><br>
> <br>
> On 3/30/2020 7:59 AM, Catalina Coll wrote:<br>
> > Thank you very much<br>
> ><br>
> > Catalina Coll<br>
> ><br>
> > PhD Candidate<br>
> ><br>
> > LENS - Laboratory of Electron Nanoscopy MIND -<br>
> Micro-Nanotechnology and<br>
> > Nanoscopies for electrophotonic Devices IN2UB - Institute of<br>
> Nanoscience<br>
> > and Nanotechnology<br>
> ><br>
> > Departament d'Enginyeria Electrònica i Biomèdica - Universitat de<br>
> > Barcelona c/ Martí i Franquès 1 08028 Barcelona Tel: (+34) 93 403<br>
> 91 75<br>
> ><br>
> ><br>
> ><br>
> > Missatge de Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>><br>
> > <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>>> del dia dl., 30 de març 2020 a<br>
> > les 13:04:<br>
> ><br>
> > Change all "not(dir)" to ".not.(dir)"<br>
> ><br>
> ><br>
> ><br>
> > Am 30.03.2020 um 11:55 schrieb Catalina Coll:<br>
> > > Thanks for the answer.<br>
> > > I have tried the suggested flags and I get the same error<br>
> message.<br>
> > > Here is the error:<br>
> > > fold2Bloch.F90:393:9:<br>
> > ><br>
> > > if (not(dir)) then<br>
> > > 1<br>
> > > Error: ‘i’ argument of ‘not’ intrinsic at (1) must be INTEGER<br>
> > > fold2Bloch.F90:438:9:<br>
> > ><br>
> > > if (not(dir)) then<br>
> > > 1<br>
> > > Error: ‘i’ argument of ‘not’ intrinsic at (1) must be INTEGER<br>
> > > fold2Bloch.F90:447:5:<br>
> > ><br>
> > > dir=1<br>
> > > 1<br>
> > > Warning: Extension: Conversion from INTEGER(4) to<br>
> LOGICAL(4) at (1)<br>
> > > fold2Bloch.F90:463:9:<br>
> > ><br>
> > > if (not(dir)) then<br>
> > > 1<br>
> > > Error: ‘i’ argument of ‘not’ intrinsic at (1) must be INTEGER<br>
> > > fold2Bloch.F90:546:9:<br>
> > ><br>
> > > if (not(dir)) then<br>
> > > 1<br>
> > > Error: ‘i’ argument of ‘not’ intrinsic at (1) must be INTEGER<br>
> > ><br>
> > > Best regards,<br>
> > ><br>
> > > Catalina Coll<br>
> > ><br>
> > > PhD Candidate<br>
> > ><br>
> > > LENS - Laboratory of Electron Nanoscopy MIND -<br>
> > Micro-Nanotechnology and<br>
> > > Nanoscopies for electrophotonic Devices IN2UB - Institute of<br>
> > Nanoscience<br>
> > > and Nanotechnology<br>
> > ><br>
> > > Departament d'Enginyeria Electrònica i Biomèdica -<br>
> Universitat de<br>
> > Barcelona<br>
> > ><br>
> > ><br>
> > ><br>
> > > Missatge de Pavel Ondračka <<a href="mailto:pavel.ondracka@email.cz" target="_blank">pavel.ondracka@email.cz</a><br>
> <mailto:<a href="mailto:pavel.ondracka@email.cz" target="_blank">pavel.ondracka@email.cz</a>><br>
> > <mailto:<a href="mailto:pavel.ondracka@email.cz" target="_blank">pavel.ondracka@email.cz</a> <mailto:<a href="mailto:pavel.ondracka@email.cz" target="_blank">pavel.ondracka@email.cz</a>>><br>
> > > <mailto:<a href="mailto:pavel.ondracka@email.cz" target="_blank">pavel.ondracka@email.cz</a><br>
> <mailto:<a href="mailto:pavel.ondracka@email.cz" target="_blank">pavel.ondracka@email.cz</a>><br>
> > <mailto:<a href="mailto:pavel.ondracka@email.cz" target="_blank">pavel.ondracka@email.cz</a><br>
> <mailto:<a href="mailto:pavel.ondracka@email.cz" target="_blank">pavel.ondracka@email.cz</a>>>>> del dia dl., 30 de març 2020 a<br>
> > les 11:27:<br>
> > ><br>
> > > Hi,<br>
> > ><br>
> > > gfotran should in theory compile anything what ifort does<br>
> > (assuming the<br>
> > > code is a valid standard fortran, which might not be a<br>
> case<br>
> > for stuff<br>
> > > which is only used/tested with ifort). Just set the<br>
> compiler to<br>
> > > gfortran instead of ifort, use the same flags as for<br>
> Wien2k<br>
> > ("-ffree-<br>
> > > form -ffree-line-length-none -O2" might be a good<br>
> start) and<br>
> > if you run<br>
> > > into any issues, provide the specific compile commands you<br>
> > use and also<br>
> > > the errors.<br>
> > ><br>
> > > Best regards<br>
> > > Pavel<br>
> > ><br>
> > > On Mon, 2020-03-30 at 11:00 +0200, Catalina Coll wrote:<br>
> > > > Dear users and developers,<br>
> > > ><br>
> > > > I would like to know if is possible to compile<br>
> fold2Bloch with<br>
> > > > gfortran (I currently have WIEN2k compiled with<br>
> gfortran).<br>
> > > ><br>
> > > > Thanks in advance.<br>
> > > ><br>
> > > > Catalina Coll<br>
> > > > PhD Candidate<br>
> > > > LENS - Laboratory of Electron Nanoscopy<br>
> > > > MIND - Micro-Nanotechnology and Nanoscopies for<br>
> > electrophotonic<br>
> > > > Devices<br>
> > > > IN2UB - Institute of Nanoscience and Nanotechnology<br>
> > > > Departament d'Enginyeria Electrònica i Biomèdica -<br>
> > Universitat de<br>
> > > > Barcelona<br>
> > > ><br>
> > > > _______________________________________________<br>
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</blockquote></div>