[Wien] New Participate

2014-07-17 Thread Adam B
Dear all Wien2k members, I am relay happy to be one of this community Thanks a lot ___ 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.

[Wien] (no subject)

2014-07-17 Thread sikandar azam
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

Re: [Wien] Xcrygen compilation

2014-07-17 Thread Oliver Albertini
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 wrote: > Well in the meanwhile I finished my comp

Re: [Wien] Xcrygen compilation

2014-07-17 Thread Michael Sluydts
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

Re: [Wien] (no subject)

2014-07-17 Thread tran
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 m

[Wien] (no subject)

2014-07-17 Thread sikandar azam
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 MA

Re: [Wien] specific DOS plots

2014-07-17 Thread Elias Assmann
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)