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 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 = 0.826000 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 BUSHRA On Wednesday, July 11, 2018, 5:31:36 AM GMT+5, BUSHRA SABIR 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 = 0.14 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bushra Sabir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 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 = 0.826000 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 BUSHRA On Wednesday, July 11, 2018, 5:31:36 AM GMT+5, BUSHRA SABIR 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 = 0.14 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bushra Sabir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 high energystates: 0.12981 :NOE : NUMBER OF ELECTRONS = 249.000 :FER : F E R M I - ENERGY = 0.826000 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 BUSHRA On Wednesday, July 11, 2018, 5:31:36 AM GMT+5, BUSHRA SABIR 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 = 0.14 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bushra Sabir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 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 = 0.14 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bushra Sabir ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
