Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

2015-11-11 Thread pieper
trag von pieper [pie...@ifp.tuwien.ac.at] Gesendet: Dienstag, 10. November 2015 11:47 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package) Being a stupid and lazy person I always use the w2web interface, and the *_s

Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

2015-11-10 Thread Jing-Han Chen
hem.tuwien.ac.at] im Auftrag von pieper > [pie...@ifp.tuwien.ac.at] > Gesendet: Dienstag, 10. November 2015 11:47 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] Calculate spin orbit coupling with external magnetic > field (ORB package) > > Being a stupid and lazy

Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

2015-11-10 Thread Fecher, Gerhard
;> >>> >>> Dr. Gerhard H. Fecher >>> Institut of Inorganic and Analytical Chemistry >>> Johannes Gutenberg - University >>> 55099 Mainz >>> and >>> Max Planck Institute for Chemical Physics of Soli

Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

2015-11-10 Thread Fecher, Gerhard
ochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Jing-Han Chen [jhc...@tamu.edu] Gesendet: Montag, 9. November 2015 21:59 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package) Thanks for the com

Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

2015-11-10 Thread pieper
___ Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pbl...@theochem.tuwien.ac.at] Gesendet: Montag, 9. November 2015 07:17 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Calculate spin orbit coupling with extern

Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

2015-11-09 Thread Jing-Han Chen
gt;> >> Von: wien-boun...@zeus.theochem.tuwien.ac.at >> [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha >> [pbl...@theochem.tuwien.ac.at] >> Gesendet: Montag, 9. November 2015 07:17 >> An: A Mailing list for W

Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

2015-11-09 Thread pieper
list for WIEN2k users Betreff: Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package) Probably nobody has ever tried it with a magnetic field in case.inorb. Move cse.inorb to some other name before x symmetso and create it manually (Just check, if the number of non-e

Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

2015-11-08 Thread Fecher, Gerhard
c.at] Gesendet: Montag, 9. November 2015 07:17 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package) Probably nobody has ever tried it with a magnetic field in case.inorb. Move cse.inorb to some other name before

Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

2015-11-08 Thread Peter Blaha
Probably nobody has ever tried it with a magnetic field in case.inorb. Move cse.inorb to some other name before x symmetso and create it manually (Just check, if the number of non-equivalent atoms has changed or not). Am 08.11.2015 um 20:38 schrieb Jing-Han Chen: Dear All I am trying to c

[Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

2015-11-08 Thread Jing-Han Chen
Dear All I am trying to calculate the effect of spin-orbit coupling while the external magnetic field is specified by ORB package. However, it continues to give an error of reading the case.inorb during "x symmetso", one of initso_lapw step. I wonder whether SOC is actually not compatible with the