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
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> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
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