[Wien] DOS with GGA+U and SO

2013-07-29 Thread pluto
Dear Wien2k experts, I have a problem calculating DOS when both GGA+U and SO are switched on. I tested on bulk Gd. I tried different options directly after SCF (x lapw2 -qtl -up -so, x qtl -up -so). The position of the f-bands comes out different in DOS and different in band-structure calculation

Re: [Wien] DOS with GGA+U and SO

2013-07-29 Thread tran
If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: > Dear Wien2k experts, > > I have a problem calculating DOS when both GGA+U and SO are switched on. I > tested on bulk Gd. I tried different options direc

Re: [Wien] DOS with GGA+U and SO

2013-07-29 Thread Fecher, Gerhard
29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: > Dear Wien2k experts, > > I have a problem ca

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread pluto
enberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von "t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread Hong Jiang
en-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von "t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO If this is a complex calculation (no sy

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread pluto
e w2web to see what switches are needed >> instead to guess what switch to use at the command line ? x something >> -arbitraryswitch ? >> >> >> Ciao >> Gerhard >> >> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: >> "I think the

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread Jose Mestnik Filho
Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: Dear Wien2k experts, I have a probl

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread Jose Mestnik Filho
s Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von "t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betref

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread pluto
gt;> sometimes its easier to use w2web to see what switches are needed >>> instead to guess what switch to use at the command line ? x something >>> -arbitraryswitch ? >>> >>> >>> Ciao >>> Gerhard >>> >>> DEEP T

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread Jose Mestnik Filho
_ Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von "t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO If this is

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread Jose Mestnik Filho
r Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von "t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet:

Re: [Wien] DOS with GGA+U and SO

2013-07-30 Thread pluto
different position (and splitting, so its not the Fermi >>>>> level shift) of the f-levels of bulk Gd. Would you be able to provide a >>>>> sequence of programs after SCF, which produces the correct DOS with both >>>>> GGA+U and SO? >>>>> >