Re: [Wien] Regarding bands.agr format
when you open the agr file with an editor (it is already a simple ASCII file) then you find that the columns are #k ene character otherwise, the data are rather the same as in the ene file just that kx, ky, kz are not printed. if you have to consecutive k, ene points with the same values (within the same bandindex), then this is already in the definition of the k points when you calculate the spaghetti (or do you mean you have only 15-20 k points, but the number of k points should be the same for each band ? and must not vary !) You may either export the bands you need in separate files or you will have them separated by an empty line in one file (you may ignore the third column that contains the size for band character plots) Note if you have e.g. twofold degenerate bands, they may appear twice. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [kcbham...@gmail.com] Gesendet: Mittwoch, 4. Januar 2017 07:56 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Regarding bands.agr format Thank you very much Gavin for detailed description, I will try it. Dear Prof. Fecher, I tried it but it was not well separated in columns. After each 15 data points, there is overlapping in the evergy, k-points and the thrid column 0.70. so if start to well separate them, it may take too much time. So that's why I asked for any other solutions. Do have any idea why I am getting overlapping in colum data after each 15-20 rows? Sincerely Bhamu On 04-Jan-2017 12:10 PM, "Fecher, Gerhard" mailto:fec...@uni-mainz.de>> wrote: Why not simply using Data--Export--ASCII in (XM)Grace ? Works in Linux, Windows, and most probably also in iOS. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von Gavin Abo [gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu>] Gesendet: Mittwoch, 4. Januar 2017 06:35 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Regarding bands.agr format .dat is a generic extension often used for any "data" file. So which .dat format? There are different text and binary [1] .dat formats out there. If your trying to plot k (column 4) vs E (column 5) [2,3] in Origin, you should be able to import the case.spaghetti_ene into Origin [4]. You just need to figure out the import data settings [5] to get the data to come in as you want it. After the import, you should be able to export as a .dat [6]. There is a WIEN2k Matlab plotting script in section "10.7.2 Bandstructure Plot" of the thesis titled "Angle Dependent Magnetoresistance in Ti2Ba2CuO6+𝛿" [7] that you can see as an example. You could modify it to output a .dat in your preferred data format or use it as a guide to make a program in the coding language of your choice. [1] Ascii vs. Binary Files: https://www.cs.umd.edu/class/sum2003/cmsc311/Notes/BitOp/asciiBin.html [2] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00803.html [3] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-August/009659.html [4] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10643.html [5] http://www.originlab.com/doc/User-Guide/Import-Data [6] http://www.originlab.com/doc/Origin-Help/Export-Wks-Mat [7] http://matthewfrench.net/thesis/matt_thesis.pdf On 1/3/2017 11:06 AM, Dr. K. C. Bhamu wrote: > Dear users > May I know, how to convert case.bands.agr file in *.dat format? > > Sincerely > Bhamu ___ 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<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mai
Re: [Wien] Regarding bands.agr format
Thank you very much Gavin for detailed description, I will try it. Dear Prof. Fecher, I tried it but it was not well separated in columns. After each 15 data points, there is overlapping in the evergy, k-points and the thrid column 0.70. so if start to well separate them, it may take too much time. So that's why I asked for any other solutions. Do have any idea why I am getting overlapping in colum data after each 15-20 rows? Sincerely Bhamu On 04-Jan-2017 12:10 PM, "Fecher, Gerhard" wrote: Why not simply using Data--Export--ASCII in (XM)Grace ? Works in Linux, Windows, and most probably also in iOS. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo [gs...@crimson.ua.edu] Gesendet: Mittwoch, 4. Januar 2017 06:35 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Regarding bands.agr format .dat is a generic extension often used for any "data" file. So which .dat format? There are different text and binary [1] .dat formats out there. If your trying to plot k (column 4) vs E (column 5) [2,3] in Origin, you should be able to import the case.spaghetti_ene into Origin [4]. You just need to figure out the import data settings [5] to get the data to come in as you want it. After the import, you should be able to export as a .dat [6]. There is a WIEN2k Matlab plotting script in section "10.7.2 Bandstructure Plot" of the thesis titled "Angle Dependent Magnetoresistance in Ti2Ba2CuO6+𝛿" [7] that you can see as an example. You could modify it to output a .dat in your preferred data format or use it as a guide to make a program in the coding language of your choice. [1] Ascii vs. Binary Files: https://www.cs.umd.edu/class/sum2003/cmsc311/Notes/BitOp/asciiBin.html [2] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00803.html [3] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-August/009659.html [4] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10643.html [5] http://www.originlab.com/doc/User-Guide/Import-Data [6] http://www.originlab.com/doc/Origin-Help/Export-Wks-Mat [7] http://matthewfrench.net/thesis/matt_thesis.pdf On 1/3/2017 11:06 AM, Dr. K. C. Bhamu wrote: > Dear users > May I know, how to convert case.bands.agr file in *.dat format? > > Sincerely > Bhamu ___ 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 ___ 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] Regarding bands.agr format
Why not simply using Data--Export--ASCII in (XM)Grace ? Works in Linux, Windows, and most probably also in iOS. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo [gs...@crimson.ua.edu] Gesendet: Mittwoch, 4. Januar 2017 06:35 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Regarding bands.agr format .dat is a generic extension often used for any "data" file. So which .dat format? There are different text and binary [1] .dat formats out there. If your trying to plot k (column 4) vs E (column 5) [2,3] in Origin, you should be able to import the case.spaghetti_ene into Origin [4]. You just need to figure out the import data settings [5] to get the data to come in as you want it. After the import, you should be able to export as a .dat [6]. There is a WIEN2k Matlab plotting script in section "10.7.2 Bandstructure Plot" of the thesis titled "Angle Dependent Magnetoresistance in Ti2Ba2CuO6+𝛿" [7] that you can see as an example. You could modify it to output a .dat in your preferred data format or use it as a guide to make a program in the coding language of your choice. [1] Ascii vs. Binary Files: https://www.cs.umd.edu/class/sum2003/cmsc311/Notes/BitOp/asciiBin.html [2] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00803.html [3] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-August/009659.html [4] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10643.html [5] http://www.originlab.com/doc/User-Guide/Import-Data [6] http://www.originlab.com/doc/Origin-Help/Export-Wks-Mat [7] http://matthewfrench.net/thesis/matt_thesis.pdf On 1/3/2017 11:06 AM, Dr. K. C. Bhamu wrote: > Dear users > May I know, how to convert case.bands.agr file in *.dat format? > > Sincerely > Bhamu ___ 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
Re: [Wien] Regarding bands.agr format
.dat is a generic extension often used for any "data" file. So which .dat format? There are different text and binary [1] .dat formats out there. If your trying to plot k (column 4) vs E (column 5) [2,3] in Origin, you should be able to import the case.spaghetti_ene into Origin [4]. You just need to figure out the import data settings [5] to get the data to come in as you want it. After the import, you should be able to export as a .dat [6]. There is a WIEN2k Matlab plotting script in section "10.7.2 Bandstructure Plot" of the thesis titled "Angle Dependent Magnetoresistance in Ti2Ba2CuO6+𝛿" [7] that you can see as an example. You could modify it to output a .dat in your preferred data format or use it as a guide to make a program in the coding language of your choice. [1] Ascii vs. Binary Files: https://www.cs.umd.edu/class/sum2003/cmsc311/Notes/BitOp/asciiBin.html [2] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00803.html [3] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-August/009659.html [4] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10643.html [5] http://www.originlab.com/doc/User-Guide/Import-Data [6] http://www.originlab.com/doc/Origin-Help/Export-Wks-Mat [7] http://matthewfrench.net/thesis/matt_thesis.pdf On 1/3/2017 11:06 AM, Dr. K. C. Bhamu wrote: Dear users May I know, how to convert case.bands.agr file in *.dat format? Sincerely Bhamu ___ 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