Re: [Wien] fold2Bolch - gfortran
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 <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 > <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 > > >
Re: [Wien] fold2Bolch - gfortran
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 > <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>
> > > <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
Re: [Wien] fold2Bolch - gfortran
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
> > <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 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
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] fold2Bolch - gfortran
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
Re: [Wien] Problem with LDA+U with Core Hole
Thanks a lot, I will try that. Missatge de Laurence Marks del dia dl., 5 de nov. 2018 a les 14:08: > From what you wrote it appears that you are adding the core hole at the > start of the calculation. I suggest that instead you first converge your > supercell as a normal calculation, save it, then add your core hole (or > fractional core hole, e.g. 1/2 for Slater method). > > N.B., the background charge is added to case.inm, to my knowledge it is > incorrect to change case.in2(c). > > N.N.B., remember that for a spin-polarized calculation you need to do two > calculations, one with a core hole in case.incup and one with a core hold > in case.incdn. You will also need to be careful with telnes since it does > not seem to automatically pickup the case.inc(up/dn) so you have to do it > by hand. > > On Mon, Nov 5, 2018 at 5:17 AM catalina coll wrote: > >> Dear all, >> >> I'm trying to perform a LDA+U with Core Hole calculation of rombohedral >> LuFe2O4 using WIEN2k_13.1. >> >> First, I did the LDA+U calculation without core hole and it converged. >> >> Then, I wanted to improve the results for the ELNES with core hole and >> I've followed the steps of the UG, but the simulations stops because of the >> presence of ghost bands. >> >> Basically, I followed this steps: >> 1. make a supercell and remove symmetry by the change of the name of one >> atom. >> 2. init_lapw >> 3. add an electron on .in2c (or in .inm) and remove one on .inc >> 4. runsp_c_lapw -orb -p... >> >> In order to solve the problem I have been trying to modifying the .in1c >> like is said on the FAQ and also I have tried changing the size of my >> supercell (for a smaller supercell the ghost band appear later). >> >> Do you have any suggestions for me? >> >> Thanks a lot, >> >> -- >> >> >> 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 >> >> > > -- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu ; Corrosion in 4D: > MURI4D.numis.northwestern.edu > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > ___ > 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 > -- 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 ___ 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] Problem with LDA+U with Core Hole
Dear all, I'm trying to perform a LDA+U with Core Hole calculation of rombohedral LuFe2O4 using WIEN2k_13.1. First, I did the LDA+U calculation without core hole and it converged. Then, I wanted to improve the results for the ELNES with core hole and I've followed the steps of the UG, but the simulations stops because of the presence of ghost bands. Basically, I followed this steps: 1. make a supercell and remove symmetry by the change of the name of one atom. 2. init_lapw 3. add an electron on .in2c (or in .inm) and remove one on .inc 4. runsp_c_lapw -orb -p... In order to solve the problem I have been trying to modifying the .in1c like is said on the FAQ and also I have tried changing the size of my supercell (for a smaller supercell the ghost band appear later). Do you have any suggestions for me? Thanks a lot, -- 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 ___ 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
