Re: [Wien] empty scf2up file -ELECTRON DENSITY

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 wrote: Respected P.Blaha, Thanks for guiding me, i was really not doing it in proper way. so this time i plotted

Re: [Wien] empty scf2up file -ELECTRON DENSITY

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

Re: [Wien] empty scf2up file -ELECTRON DENSITY

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

Re: [Wien] empty scf2up file -ELECTRON DENSITY

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