I am using wien2k 17.1
when i try x lapw2 -emin -1.0 -up -so -p it works and scf2up file is not empty
Bushra
On Thursday, July 12, 2018, 5:23:37 AM GMT+5, BUSHRA SABIR
<b_sabir...@yahoo.com> 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 Rydbergx lapw2 -all -0.11 0.14 -up -so -p
but it is taking more than 1 hr and 1p.scf2up file is emptywhat 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
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