[Wien] fold2Bolch - gfortran
Oleg Rubel
rubelo at mcmaster.ca
Wed Apr 1 16:54:12 CEST 2020
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 <rubelo at mcmaster.ca <mailto:rubelo at 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: rubelo at mcmaster.ca <mailto:rubelo at 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 <pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>
> > <mailto:pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at 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.ondracka at email.cz
> <mailto:pavel.ondracka at email.cz>
> > <mailto:pavel.ondracka at email.cz <mailto:pavel.ondracka at email.cz>>
> > > <mailto:pavel.ondracka at email.cz
> <mailto:pavel.ondracka at email.cz>
> > <mailto:pavel.ondracka at email.cz
> <mailto:pavel.ondracka at 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
> > > >
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> > --
> > Peter Blaha
> > Inst.Materials Chemistry
> > TU Vienna
> > Getreidemarkt 9
> > A-1060 Vienna
> > Austria
> > +43-1-5880115671
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