<div dir="ltr">Thank you very much.
I think that now it is well compiled.
<br><div><br></div><div>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 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 alpha = beta = gamma = 60º using VESTA, this increased the size. Basically, I kept this one, as it was huge. Thus, how can I unfold my vector using fold2Bloch?<br><br>Thanks in advacance<br><br clear="all"><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
c/ Martí i Franquès 1
08028 Barcelona
Tel: <a value="+34934039175" style="color:rgb(17,85,204)">(+34) 93 403 91 75</a></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 dl., 30 de març 2020 a les 15:29:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">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><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 - 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 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>>> 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 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 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 - 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><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 case<br>
> for stuff<br>
> > which is only used/tested with ifort). Just set the compiler to<br>
> > gfortran instead of ifort, use the same flags as for Wien2k<br>
> ("-ffree-<br>
> > form -ffree-line-length-none -O2" might be a good 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 fold2Bloch with<br>
> > > gfortran (I currently have WIEN2k compiled with 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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> ><br>
> <br>
> -- <br>
> Peter Blaha<br>
> Inst.Materials Chemistry<br>
> TU Vienna<br>
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</blockquote></div>