[Wien] empty scf2up file -ELECTRON DENSITY

[Peter Blaha]

You have to plot the PDOS in Ry  (not in eV !!) and take the energy 
range from there.

You cannot plot the DOS in eV and convert this energy scale to Ry, since 
this is a shifted energy scale with EF=0 eV.

Am 11.07.2018 um 02:31 schrieb BUSHRA SABIR:
> 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
> 
> 
> 
> ------------------------------------------------------------------------
> 
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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