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.
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
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
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
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
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
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)
7 matches
Mail list logo