Are you using an older wien2k version, I vaguely remember that the -all
option had a bug some time ago.
On 07/12/2018 02:23 AM, BUSHRA SABIR wrote:
Respected P.Blaha,
Thanks for guiding me, i was really not doing it in proper way.
so this time i plotted PDOS in states/Ry and select range
use command
x lapw2 -all 0.69 0.82 -up -so -p
still scf2up file is empty
Bandranges (emin - emax) and occupancy:
Energy to separate low and high energystates: 0.12981
:NOE : NUMBER OF ELECTRONS = 249.000
:FER : F E R M I - ENERGY = 0.8260000000
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
BUSHRA
------------------------------------------------------------------------
On Wednesday, July 11, 2018, 5:31:36 AM GMT+5, BUSHRA SABIR
<b_sabir...@yahoo.com> wrote:
Reapected P.Blaha, Gavin abo and wien2k users,
i am interested to plot spin/total density at different point across
valance and conduction bands.
as suggested by Blaha, i need to plot PDOS and select the corresponding
energy window to see spin/total density,
I ploted PDOS in eV and selected the region -1.5eV to 0.2eV and now
using this energy window in electron density in Rydberg
x lapw2 -all -0.11 0.14 -up -so -p
but it is taking more than 1 hr and 1p.scf2up file is empty
what should i do?
scf2up file:
Bandranges (emin - emax) and occupancy:
Energy to separate low and high energystates: -0.39074
:NOE : NUMBER OF ELECTRONS = 249.000
:FER : F E R M I - ENERGY = 0.1400000000
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
Bushra Sabir
------------------------------------------------------------------------
_______________________________________________
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
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
_______________________________________________
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
