Re: [Wien] specific DOS plots
On 07/17/2014 04:20 AM, delamora wrote: plot BiRuO-U-afm.dos1evup using 1:2 title Total w l lt 1 lw 2, \ BiRuO-U-afm.dos1evup using 1:5 title Ru w l lt 3 lw 2, \ BiRuO-U-afm.dos1evup using 1:6 title Ru w l lt 4 lw 2, \ BiRuO-U-afm.dos2evup using 1:($2+$3+$4) title O1 w l lt 8 lw 2, \ BiRuO-U-afm.dos1evup using 1:($3+$4) title Bi w l lt 2 lw 2 This is the most straightforward way, but note that the newest ‘tetra’ can also sum columns for you. See the end of ‘SRC_templates/case.int’ for how to do that. Of course you could also sum them with some script, e.g. perl -lne '@x = split; $sum=0; $sum+=$_ for @x[1,2,3]; print join(qq(\t), $x[0], $sum)' or … -- Elias Assmann Institute of Solid State Physics Vienna University of Technology http://www.ifp.tuwien.ac.at/cms/ ___ 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] (no subject)
Dear All Please answer me this question why we have different spin polarization values by using LSDA and GGA with regards 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
Re: [Wien] (no subject)
Usually GGA leads to slightly larger magnetic moment than LSDA. On Thu, 17 Jul 2014, sikandar azam wrote: Dear All Please answer me this question why we have different spin polarization values by using LSDA and GGA with regards 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
Re: [Wien] Xcrygen compilation
Well in the meanwhile I finished my compilation (the binaries may be a slightly more user and time-friendly route). My conclusions: It seems that Tcl/Tk 8.6 they removed the result method from 'Tcl_Interp' which gets accessed quite a lot and makes it fail. The readme says it supports tcl = 8.4 so practically this means you have to use 8.4 or 8.5 . Also, I think when our HPC team installed it they disabled Bwidget, I currently didn't and see that the text sometimes seems a bit (vertically) misaligned. Gavin Abo schreef op 17/07/2014 0:09: Correction: xcConfigure.sh should be in the scripts folder not the bin folder. On 7/16/2014 4:04 PM, Gavin Abo wrote: Can you tell us what kind of systems this happens on and what the errors are? The information might be helpful to others. I had xcrysden-1.5.53-linux_x86_64-semishared.tar.gz installed on a ubuntu 64 bit 14.04 LTS system. I just downloaded xcrysden-1.5.60-linux_x86_64-semishared.tar.gz from the xcrysden website, extracted it with tar xvf xcrysden-1.5.60-linux_x86_64-semishared.tar.gz, removed the xcrysden block in .bashrc for 1.5.53, ran xcConfigure.sh in the bin folder of the xcrysden installation to create a new xcrysden block for 1.5.60 in .bashrc, reloaded the new .bashrc settings (by closing terminal and opening a new one), and finally I ran xcrysden. It opens fine without any errors, but maybe I have to do other things to encounter the problems that you refer to. Has anyone worked through a .configure (or similar) script for Xcrygen. The shared semishared versions on the web page are not that compatible with recent systems, and I hate (am too lazy) to start editing makefiles by hand. ___ 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] Xcrygen compilation
Actually, you can use Tcl/Tk 8.6, but have to include a CFLAG: -DUSE_INTERP_RESULT See this: http://www.democritos.it/pipermail/xcrysden/2013-November/001510.html Sincerely, Oliver Albertini On Thu, Jul 17, 2014 at 10:08 AM, Michael Sluydts michael.sluy...@ugent.be wrote: Well in the meanwhile I finished my compilation (the binaries may be a slightly more user and time-friendly route). My conclusions: It seems that Tcl/Tk 8.6 they removed the result method from 'Tcl_Interp' which gets accessed quite a lot and makes it fail. The readme says it supports tcl = 8.4 so practically this means you have to use 8.4 or 8.5 . Also, I think when our HPC team installed it they disabled Bwidget, I currently didn't and see that the text sometimes seems a bit (vertically) misaligned. Gavin Abo schreef op 17/07/2014 0:09: Correction: xcConfigure.sh should be in the scripts folder not the bin folder. On 7/16/2014 4:04 PM, Gavin Abo wrote: Can you tell us what kind of systems this happens on and what the errors are? The information might be helpful to others. I had xcrysden-1.5.53-linux_x86_64-semishared.tar.gz installed on a ubuntu 64 bit 14.04 LTS system. I just downloaded xcrysden-1.5.60-linux_x86_64-semishared.tar.gz from the xcrysden website, extracted it with tar xvf xcrysden-1.5.60-linux_x86_64-semishared.tar.gz, removed the xcrysden block in .bashrc for 1.5.53, ran xcConfigure.sh in the bin folder of the xcrysden installation to create a new xcrysden block for 1.5.60 in .bashrc, reloaded the new .bashrc settings (by closing terminal and opening a new one), and finally I ran xcrysden. It opens fine without any errors, but maybe I have to do other things to encounter the problems that you refer to. Has anyone worked through a .configure (or similar) script for Xcrygen. The shared semishared versions on the web page are not that compatible with recent systems, and I hate (am too lazy) to start editing makefiles by hand. ___ 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
[Wien] (no subject)
Dear User Please help me that how to solve this problem SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state -10.0 LSTART ENDS 0.268u 0.024s 0:05.21 5.3% 0+0k 8+3528io 0pf+0w ERROR !!! nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 You have to change your atomic configuration in Case.inst - continue with kgen or edit the Ca2Ga3MgN5.inst file and rerun lstart (c/e) with best regards 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
