Thanks. I have tried the tutorial on my workstation.. and I have the same error message than for my case:
At line 481 of file fold2Bloch.F90 (unit = 11, file = 'Ga8As7Bi1.vector') Fortran runtime error: End of file Error termination. Backtrace: When I compiled fold2Bloch, I obtained a warning, however I did not expected to be fatal, so I did not mention it: dir=1 1 Warning: Extension: Conversion from INTEGER(4) to LOGICAL(4) at (1) Catalina Coll PhD Candidate LENS - Laboratory of Electron Nanoscopy MIND - Micro-Nanotechnology and Nanoscopies for electrophotonic Devices IN2UB - Institute of Nanoscience and Nanotechnology Departament d'Enginyeria Electrònica i Biomèdica - Universitat de Barcelona Missatge de Oleg Rubel <rub...@mcmaster.ca> del dia dc., 1 d’abr. 2020 a les 16:54: > Please take a look at this tutorial: > > https://github.com/rubel75/fold2Bloch-Wien2k/wiki/Tutorial-2:-Bismuth-in-GaAs > > Best regards > Oleg > > On 3/31/2020 5:25 AM, Catalina Coll wrote: > > Thank you very much. I think that now it is well compiled. > > > > However I still have a problem, which seems to come from my supercell. > > 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? > > 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? > > > > Thanks in advacance > > > > Catalina Coll > > > > PhD Candidate > > > > LENS - Laboratory of Electron Nanoscopy MIND - Micro-Nanotechnology and > > Nanoscopies for electrophotonic Devices IN2UB - Institute of Nanoscience > > and Nanotechnology > > > > Departament d'Enginyeria Electrònica i Biomèdica - Universitat de > > Barcelona c/ Martí i Franquès 1 08028 Barcelona Tel: (+34) 93 403 91 75 > > > > > > > > Missatge de Oleg Rubel <rub...@mcmaster.ca <mailto:rub...@mcmaster.ca>> > > del dia dl., 30 de març 2020 a les 15:29: > > > > I will update it too on GitHub. Are there other obstacles? > > > > Best regards > > Oleg > > > > -- > > Oleg Rubel (PhD, PEng) > > Department of Materials Science and Engineering > > McMaster University > > JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada > > Email: rub...@mcmaster.ca <mailto:rub...@mcmaster.ca> > > Tel: +1-905-525-9140, ext. 24094 > > Web: http://olegrubel.mcmaster.ca > > > > On 3/30/2020 7:59 AM, Catalina Coll wrote: > > > Thank you very much > > > > > > Catalina Coll > > > > > > PhD Candidate > > > > > > LENS - Laboratory of Electron Nanoscopy MIND - > > Micro-Nanotechnology and > > > Nanoscopies for electrophotonic Devices IN2UB - Institute of > > Nanoscience > > > and Nanotechnology > > > > > > Departament d'Enginyeria Electrònica i Biomèdica - Universitat de > > > Barcelona c/ Martí i Franquès 1 08028 Barcelona Tel: (+34) 93 403 > > 91 75 > > > > > > > > > > > > Missatge de Peter Blaha <pbl...@theochem.tuwien.ac.at > > <mailto:pbl...@theochem.tuwien.ac.at> > > > <mailto:pbl...@theochem.tuwien.ac.at > > <mailto:pbl...@theochem.tuwien.ac.at>>> del dia dl., 30 de març > 2020 a > > > les 13:04: > > > > > > Change all "not(dir)" to ".not.(dir)" > > > > > > > > > > > > Am 30.03.2020 um 11:55 schrieb Catalina Coll: > > > > Thanks for the answer. > > > > I have tried the suggested flags and I get the same error > > message. > > > > Here is the error: > > > > fold2Bloch.F90:393:9: > > > > > > > > if (not(dir)) then > > > > 1 > > > > Error: ‘i’ argument of ‘not’ intrinsic at (1) must be > INTEGER > > > > fold2Bloch.F90:438:9: > > > > > > > > if (not(dir)) then > > > > 1 > > > > Error: ‘i’ argument of ‘not’ intrinsic at (1) must be > INTEGER > > > > fold2Bloch.F90:447:5: > > > > > > > > dir=1 > > > > 1 > > > > Warning: Extension: Conversion from INTEGER(4) to > > LOGICAL(4) at (1) > > > > fold2Bloch.F90:463:9: > > > > > > > > if (not(dir)) then > > > > 1 > > > > Error: ‘i’ argument of ‘not’ intrinsic at (1) must be > INTEGER > > > > fold2Bloch.F90:546:9: > > > > > > > > if (not(dir)) then > > > > 1 > > > > Error: ‘i’ argument of ‘not’ intrinsic at (1) must be > INTEGER > > > > > > > > Best regards, > > > > > > > > Catalina Coll > > > > > > > > PhD Candidate > > > > > > > > LENS - Laboratory of Electron Nanoscopy MIND - > > > Micro-Nanotechnology and > > > > Nanoscopies for electrophotonic Devices IN2UB - Institute > of > > > Nanoscience > > > > and Nanotechnology > > > > > > > > Departament d'Enginyeria Electrònica i Biomèdica - > > Universitat de > > > Barcelona > > > > > > > > > > > > > > > > Missatge de Pavel Ondračka <pavel.ondra...@email.cz > > <mailto:pavel.ondra...@email.cz> > > > <mailto:pavel.ondra...@email.cz <mailto: > pavel.ondra...@email.cz>> > > > > <mailto:pavel.ondra...@email.cz > > <mailto:pavel.ondra...@email.cz> > > > <mailto:pavel.ondra...@email.cz > > <mailto:pavel.ondra...@email.cz>>>> del dia dl., 30 de març 2020 a > > > les 11:27: > > > > > > > > Hi, > > > > > > > > gfotran should in theory compile anything what ifort > does > > > (assuming the > > > > code is a valid standard fortran, which might not be a > > case > > > for stuff > > > > which is only used/tested with ifort). Just set the > > compiler to > > > > gfortran instead of ifort, use the same flags as for > > Wien2k > > > ("-ffree- > > > > form -ffree-line-length-none -O2" might be a good > > start) and > > > if you run > > > > into any issues, provide the specific compile commands > you > > > use and also > > > > the errors. > > > > > > > > Best regards > > > > Pavel > > > > > > > > On Mon, 2020-03-30 at 11:00 +0200, Catalina Coll wrote: > > > > > Dear users and developers, > > > > > > > > > > I would like to know if is possible to compile > > fold2Bloch with > > > > > gfortran (I currently have WIEN2k compiled with > > gfortran). > > > > > > > > > > Thanks in advance. > > > > > > > > > > Catalina Coll > > > > > PhD Candidate > > > > > LENS - Laboratory of Electron Nanoscopy > > > > > MIND - Micro-Nanotechnology and Nanoscopies for > > > electrophotonic > > > > > Devices > > > > > IN2UB - Institute of Nanoscience and Nanotechnology > > > > > Departament d'Enginyeria Electrònica i Biomèdica - > > > Universitat de > > > > > Barcelona > > > > > > > > > > _______________________________________________ > > > > > Wien mailing list > > > > > Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at> > > > <mailto:Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at>> > > > > <mailto:Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at> > > > <mailto:Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at>>> > > > > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > SEARCH the MAILING-LIST at: > > > > > > > > > > > > > > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > > > > _______________________________________________ > > > > Wien mailing list > > > > Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at> > > > <mailto:Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at>> > > > <mailto:Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at> > > > <mailto:Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at>>> > > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > SEARCH the MAILING-LIST at: > > > > > > > > > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > > > > > > > > _______________________________________________ > > > > Wien mailing list > > > > Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at> > > > <mailto:Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at>> > > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > SEARCH the MAILING-LIST at: > > > > > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > > > > > > -- > > > Peter Blaha > > > Inst.Materials Chemistry > > > TU Vienna > > > Getreidemarkt 9 > > > A-1060 Vienna > > > Austria > > > +43-1-5880115671 > > > _______________________________________________ > > > Wien mailing list > > > Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at> > > <mailto:Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at>> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > SEARCH the MAILING-LIST at: > > > > > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > > > > > _______________________________________________ > > > Wien mailing list > > > Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > SEARCH the MAILING-LIST at: > > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at <mailto: > Wien@zeus.theochem.tuwien.ac.at> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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