[Wien] how to plot 3D fermi surface using XCrySDen
Dear Prof. Peter Blaha, Thank you for your reply! I will first test it without parallelization. Best regards, On Thu, Nov 18, 2010 at 11:18 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Fermi surfaces with WIEN2k AND spin-orbit coupling are not supported by standard xcrysden. A quick test you could make is to a) test it first without parallelization: b) cp case.outputso case.output1 can it now plot the FS ? If not, you need to download the source code and modify some scripts/programs to allow this. The relevant routines are probablyTcl/fs/wnFS.tcland F/wn_readbands.f In the tcl script you can see that it will always use case.output1(up/dn), but not case.outputso (creation of the def file). Then it executes the fortran programreadbands and I'm not sure if this can read the outputso file properly. You may need to adjust it. The error in wn_readbakgen is probaly a follow-up error (unless you do not have case.outputkgen). Am 18.11.2010 03:03, schrieb Bin Shao: Dear all, I intended to plot the fermi surface by using XCrySDen. First I searched the maillist and found some suggestions I save the data and start the following to prepare the data for Fermi surface plotting with XCrySDen (k points have been prepared without shift as required by XCrySDen) --- x lapw1 -p x lapwso -p x lapw2 -so -fermi -p so I ran the above command in cluster and put the files produced in parallel mode, such as case.klist and case.output*, into one sigle file and then transfer them to my PC. But when the XCrySDen read the data, there came a error saying ERROR: while excuting exec ~/XCrySDen/bin/wn_readbakgen bakgen.def. So if I use the XCrySDen without calling the wien2k command, which kind of data did the program need to plot fermi surface? Thank you in advanced! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com mailto:binshao1118 at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101119/a79fd9ca/attachment.htm
[Wien] how to plot 3D fermi surface using XCrySDen
Dear all, I intended to plot the fermi surface by using XCrySDen. First I searched the maillist and found some suggestions I save the data and start the following to prepare the data for Fermi surface plotting with XCrySDen (k points have been prepared without shift as required by XCrySDen) --- x lapw1 -p x lapwso -p x lapw2 -so -fermi -p so I ran the above command in cluster and put the files produced in parallel mode, such as case.klist and case.output*, into one sigle file and then transfer them to my PC. But when the XCrySDen read the data, there came a error saying ERROR: while excuting exec ~/XCrySDen/bin/wn_readbakgen bakgen.def. So if I use the XCrySDen without calling the wien2k command, which kind of data did the program need to plot fermi surface? Thank you in advanced! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101118/402b4a1a/attachment.htm
[Wien] how to plot 3D fermi surface using XCrySDen
Fermi surfaces with WIEN2k AND spin-orbit coupling are not supported by standard xcrysden. A quick test you could make is to a) test it first without parallelization: b) cp case.outputso case.output1 can it now plot the FS ? If not, you need to download the source code and modify some scripts/programs to allow this. The relevant routines are probablyTcl/fs/wnFS.tcland F/wn_readbands.f In the tcl script you can see that it will always use case.output1(up/dn), but not case.outputso (creation of the def file). Then it executes the fortran programreadbands and I'm not sure if this can read the outputso file properly. You may need to adjust it. The error in wn_readbakgen is probaly a follow-up error (unless you do not have case.outputkgen). Am 18.11.2010 03:03, schrieb Bin Shao: Dear all, I intended to plot the fermi surface by using XCrySDen. First I searched the maillist and found some suggestions I save the data and start the following to prepare the data for Fermi surface plotting with XCrySDen (k points have been prepared without shift as required by XCrySDen) --- x lapw1 -p x lapwso -p x lapw2 -so -fermi -p so I ran the above command in cluster and put the files produced in parallel mode, such as case.klist and case.output*, into one sigle file and then transfer them to my PC. But when the XCrySDen read the data, there came a error saying ERROR: while excuting exec ~/XCrySDen/bin/wn_readbakgen bakgen.def. So if I use the XCrySDen without calling the wien2k command, which kind of data did the program need to plot fermi surface? Thank you in advanced! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com mailto:binshao1118 at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
