[Wien] empty scf2up file -ELECTRON DENSITY

BUSHRA SABIR b_sabir437 at yahoo.com
Wed Jul 11 02:31:35 CEST 2018


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



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180711/27b991d8/attachment.html>


More information about the Wien mailing list