[Wien] fold2Bolch - gfortran
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Apr 2 18:23:21 CEST 2020
Obviously, this should be:
dir=.true.
But I doubt that this causes the problem.
I guess you did not follow all instructions or the input is wrong, ...
is there a Ga8As7Bi1.vector file in your directory ? Is it empty ?
Am 02.04.2020 um 16:55 schrieb Catalina Coll:
> 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 <rubelo at mcmaster.ca <mailto:rubelo at 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 <rubelo at mcmaster.ca
> <mailto:rubelo at mcmaster.ca> <mailto: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>
> <mailto: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>>
> > > <mailto: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>>>
> > > > <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
> <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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