subject:"Re\: \[Wien\] fold2Bolch \- gfortran"

Re: [Wien] fold2Bolch - gfortran

2020-04-02 Thread Peter Blaha


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 mailto: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 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 
>
 >     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 mailto:pbl...@theochem.tuwien.ac.at>
 >     >
 >      > 
 >           > 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
 >      >      >

Re: [Wien] fold2Bolch - gfortran

2020-04-02 Thread 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  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 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 
> > 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  > 
> >  >  > >> 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

Re: [Wien] fold2Bolch - gfortran

2020-04-01 Thread Oleg Rubel


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 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 
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 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 mailto:pavel.ondra...@email.cz>
 >     >
 >      > 
 >          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

Re: [Wien] fold2Bolch - gfortran

2020-03-31 Thread Catalina Coll

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  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
> 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  > > 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  > 
> >  >  > >> 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

Re: [Wien] fold2Bolch - gfortran

2020-03-30 Thread Oleg Rubel


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
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 > 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 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

 >     >
 >      > 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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 > Wien mailing list
 > Wien@zeus.theochem.tuwien.ac.at

 > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 > SEARCH the MAILING-LIST at:

Re: [Wien] fold2Bolch - gfortran

2020-03-30 Thread Catalina Coll

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  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  > > 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
> > 
> >  > 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  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
> >
>
> --
> 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
> 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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Re: [Wien] fold2Bolch - gfortran

2020-03-30 Thread Peter Blaha


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 > 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

 > 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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SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
___
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Re: [Wien] fold2Bolch - gfortran

2020-03-30 Thread 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  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
> > 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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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

Re: [Wien] fold2Bolch - gfortran

2020-03-30 Thread Pavel Ondračka

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
> 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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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
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Re: [Wien] fold2Bolch - gfortran

Re: [Wien] fold2Bolch - gfortran

Re: [Wien] fold2Bolch - gfortran

Re: [Wien] fold2Bolch - gfortran

Re: [Wien] fold2Bolch - gfortran

Re: [Wien] fold2Bolch - gfortran

Re: [Wien] fold2Bolch - gfortran

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Re: [Wien] fold2Bolch - gfortran

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