[Wien] empty scf2up file -ELECTRON DENSITY

[Peter Blaha]

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_sabir437 at 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
> 
> 
> 
> ------------------------------------------------------------------------
> 
> 
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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