Re: [Wien] Regarding bandstructure calculation in WIEN2k 17.1
Thank you so much. I will give it a try. Regards, Mohaddeseh On 4/20/18, Gavin Abo wrote: > It depends on what Linux distribution you are using. > > For example, if you are using Ubuntu, evince should be the default > PostScript viewer [ https://help.ubuntu.com/community/Evince ]. If not > installed, you should be able to install it with: > > sudo apt-get install evince > > If you are using Fedora [ > https://ask.fedoraproject.org/en/question/43700/where-can-i-download-the-latest-version-of-evince-pdf-document-viewer-rpm-from/ > ]: > > yum install evince > > If you prefer a different PostScript viewer, you would have to use a > search engine to look up how to install it for your Linux distribution. > In Ubuntu, you can also use the search box in the Ubuntu Software Center > [ https://en.wikipedia.org/wiki/Ubuntu_Software_Center ] to find other > PostScript viewers. For other Linux distributions, you would have to > check your operating system documentation to see what GUI package > manager is available. > > If the plot (jpg) is not displaying in w2web, you may have to install > ghostscript, for example [ > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02412.html > ]: > > yum install ghostscript > >> Thank you very much for your help. >> I could solve it. >> However, I can not have the PostScript format in the w2web. However, >> it saves correctly. >> Is there any way to have it? > ___ > 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 > -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ 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 bandstructure calculation in WIEN2k 17.1
It depends on what Linux distribution you are using. For example, if you are using Ubuntu, evince should be the default PostScript viewer [ https://help.ubuntu.com/community/Evince ]. If not installed, you should be able to install it with: sudo apt-get install evince If you are using Fedora [ https://ask.fedoraproject.org/en/question/43700/where-can-i-download-the-latest-version-of-evince-pdf-document-viewer-rpm-from/ ]: yum install evince If you prefer a different PostScript viewer, you would have to use a search engine to look up how to install it for your Linux distribution. In Ubuntu, you can also use the search box in the Ubuntu Software Center [ https://en.wikipedia.org/wiki/Ubuntu_Software_Center ] to find other PostScript viewers. For other Linux distributions, you would have to check your operating system documentation to see what GUI package manager is available. If the plot (jpg) is not displaying in w2web, you may have to install ghostscript, for example [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02412.html ]: yum install ghostscript Thank you very much for your help. I could solve it. However, I can not have the PostScript format in the w2web. However, it saves correctly. Is there any way to have it? ___ 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 bandstructure calculation in WIEN2k 17.1
Dear Gavin Abo, Thank you very much for your help. I could solve it. However, I can not have the PostScript format in the w2web. However, it saves correctly. Is there any way to have it? Regards, Mohaddeseh On 4/20/18, Gavin Abo wrote: > There are fixed band.pl and scf.pl files for WIEN2k 17.1 [1-4] in the > post [1] that you can use (or band.patch and scf.patch [5,6] at [7] > could be used instead). > > If you choose to use the patch files. The following is what I do. > > First, I go to [7]. I click on band.patch on the webpage, then I click > on the Raw button followed by getting the url from the bar of my web > browser (Firefox). In other words, the url: > > https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/band.patch > > Then in the terminal on my Linux system using the obtained url, I do for > example: > > username@computername:~/Desktop$ cd $WIENROOT/SRC_w2web/htdocs/exec > username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ wget > https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/band.patch > ... > 2018-04-19 18:38:34 (5.32 MB/s) - ‘band.patch’ saved [63/63] > username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ wget > https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/scf.patch > ... > 2018-04-19 18:39:10 (16.0 MB/s) - ‘scf.patch’ saved [114/114] > username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ patch -b band.pl > band.patch > patching file band.pl > username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ patch -b scf.pl > scf.patch > patching file scf.pl > > [1] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html > (The text of the code in the post can be copied and pasted into a text > editor to create the band.pl and scf.pl files) > [2] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16743.html > [3] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16843.html > [4] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17179.html > [5] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17169.html > [6] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html > [7] https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 > > On 4/19/2018 11:30 AM, mohaddeseh abbasnejad wrote: >> >> Dear experts, >> >> Hello, >> >> Recently, I have installed WIEN2k version 17.1. >> After I installed it successfully, I tried to test it running >> different tasks. >> Every things went as well. However, I could not do bandstructure >> calculations. >> In fact, when doing lapw1 -band command, it looks for the file with >> inc prefix in the another directory than >> the one I am doing calculations in. >> I was wondering if you can help me solving the problem. >> Thanks in advance. >> >> Regards, >> Mohaddeseh > > -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ 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 bandstructure calculation in WIEN2k 17.1
There are fixed band.pl and scf.pl files for WIEN2k 17.1 [1-4] in the post [1] that you can use (or band.patch and scf.patch [5,6] at [7] could be used instead). If you choose to use the patch files. The following is what I do. First, I go to [7]. I click on band.patch on the webpage, then I click on the Raw button followed by getting the url from the bar of my web browser (Firefox). In other words, the url: https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/band.patch Then in the terminal on my Linux system using the obtained url, I do for example: username@computername:~/Desktop$ cd $WIENROOT/SRC_w2web/htdocs/exec username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ wget https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/band.patch ... 2018-04-19 18:38:34 (5.32 MB/s) - ‘band.patch’ saved [63/63] username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ wget https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/scf.patch ... 2018-04-19 18:39:10 (16.0 MB/s) - ‘scf.patch’ saved [114/114] username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ patch -b band.pl band.patch patching file band.pl username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ patch -b scf.pl scf.patch patching file scf.pl [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html (The text of the code in the post can be copied and pasted into a text editor to create the band.pl and scf.pl files) [2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16743.html [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16843.html [4] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17179.html [5] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17169.html [6] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html [7] https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 On 4/19/2018 11:30 AM, mohaddeseh abbasnejad wrote: Dear experts, Hello, Recently, I have installed WIEN2k version 17.1. After I installed it successfully, I tried to test it running different tasks. Every things went as well. However, I could not do bandstructure calculations. In fact, when doing lapw1 -band command, it looks for the file with inc prefix in the another directory than the one I am doing calculations in. I was wondering if you can help me solving the problem. Thanks in advance. Regards, Mohaddeseh ___ 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] Regarding bandstructure calculation in WIEN2k 17.1
Dear experts, Hello, Recently, I have installed WIEN2k version 17.1. After I installed it successfully, I tried to test it running different tasks. Every things went as well. However, I could not do bandstructure calculations. In fact, when doing lapw1 -band command, it looks for the file with inc prefix in the another directory than the one I am doing calculations in. I was wondering if you can help me solving the problem. Thanks in advance. Regards, Mohaddeseh -- - Mohaddeseh Abbasnejad, Assistant Professor of Physics, Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran P.O. Box 76169-133 Tel: +98 34 31322199 Fax: +98 34 33257434 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: academicstaff.uk.ac.ir/moabbasnejad - ___ 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 bandstructure
use XCrysden to create your own path in k-space for the bandstructure plot go to the Bilbao crystallographic server to see the Brillouin zone for your space group follow the steps suggested by W2WEB 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-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sikander Azam [sikander.physi...@gmail.com] Gesendet: Mittwoch, 14. Oktober 2015 09:00 An: A Mailing list for WIEN2k users Betreff: [Wien] Regarding bandstructure Resp. all I am facing one problem in calculating the band structure. I am using the wien2k code for my calculations, so when i calculated the band-structure it shows the direct band gap nature but the previously calculation where they use the Quantum-ESPRESSO code shows indirect band gap nature. I tried to plot with same symmetry points (VBM Y Z M G X) but unfortunately it does not exist with me. the structure is monoclinic (space group # 12). So please help me. Regards ___ 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] Regarding bandstructure
Resp. all I am facing one problem in calculating the band structure. I am using the wien2k code for my calculations, so when i calculated the band-structure it shows the direct band gap nature but the previously calculation where they use the Quantum-ESPRESSO code shows indirect band gap nature. I tried to plot with same symmetry points (VBM Y Z M G X) but unfortunately it does not exist with me. the structure is monoclinic (space group # 12). So please help me. Regards ___ 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 Bandstructure
Hello sikander, It's not a configuration file but a source code file, the can be found at $WIENROOT/SRC_spaghetti/spag.f I see that in wien2k 13 it's been updated to 9. If you change it you'll have to recompile spaghetti. Regards, Michael Sluydts sikandar azam schreef op 25/02/2014 10:02: Dear All I have problem in calculating the band structure, so i saw this email on the wien2k site Thank you very much for this report and the analysis. It will be updated in the next version of WIEN2k. Am 16.01.2012 18:30, schrieb Muechler, Lukas: >/ Hey everyone, />/ />/ I've bee having an issue with plotting the bandstructure of large supercells with SOC, as can also be found in the Mailingslist for several cases. />/ />/ The error that occurs is as follows />/ />/ " number of k-points read in case.vector= (something) />/ forrtl: severe (174): SIGSEGV, segmentation fault occurred" />/ />/ I noticed that this only occurs when systems with a large number of bands are used, so I looked intospagh.f and found this: />/ - />/ ! />/ !.ALL K-VECTORS HAVE BEEN READ; SEARCH FOR K-POINT WITH SMALLEST />/ ! NUMBER OF EIGENVALUES />/ ! />/200 continue />/ nu_min=999 />/ write(*,*) 'number of k-points read in case.vector=',n_kpt />/ do 205 j=1,n_kpt />/if (n_ene(j).lt.nu_min) then />/ nu_min=n_ene(j) />/ k_min=j />/endif />/205 continue />/ write(6,*) 'smallest number eigenvalues at k=',k_min,' (',& />/ k_name(k_min),')' />/ write(6,*) ' =',nu_min />/ - />/ />/ Since the program stops at this point and the number of bands in my case (heavy atoms) is larger than 999, I increased it to 1500 and now it works. />/ The bandstructure looks good aswell, so I think this number should be higher than 999. />/ />/ Best, />/ />/ Lukas Muechler/ / / / / But in my calculations i couldn't find this/ /spagh.f file.So please can some one help me that how i can reach to this file. Regard Sikander ___ 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] Regarding Bandstructure
Dear All I have problem in calculating the band structure, so i saw this email on the wien2k site Thank you very much for this report and the analysis. It will be updated in the next version of WIEN2k. Am 16.01.2012 18:30, schrieb Muechler, Lukas: >Hey everyone, >>I've bee having an issue with plotting the bandstructure of >large supercells with SOC, as can also be found in the Mailingslist for >several cases. >>The error that occurs is as follows >>" number of k-points >read in case.vector= (something) >forrtl: severe (174): SIGSEGV, segmentation >fault occurred" >>I noticed that this only occurs when systems with a large >number of bands are used, so I looked into spagh.f and found this: >>- > >! >!.ALL K-VECTORS HAVE BEEN READ; SEARCH FOR K-POINT WITH SMALLEST >! > NUMBER OF EIGENVALUES >! >200 continue >nu_min=999 >write(*,*) 'number of >k-points read in case.vector=',n_kpt >do 205 j=1,n_kpt >if >(n_ene(j).lt.nu_min) then >nu_min=n_ene(j) >k_min=j >endif >205 continue >>write(6,*) 'smallest number eigenvalues at k=',k_min,' (',& >>k_name(k_min),')' >write(6,*) ' =',nu_min >- > >>Since the program stops at this point and the number of bands in my case >(heavy atoms) is larger than 999, I increased it to 1500 and now it works. >>The bandstructure looks good aswell, so I think this number should be higher >than 999. >>Best, >>Lukas Muechler But in my calculations i couldn't find thisspagh.f file. So please can some one help me that how i can reach to this file. Regard Sikander___ 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