Re: [Wien] EFG dependence on magnetic field

det: Montag, 7. September 2015 09:55 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] EFG dependence on magnetic field > > Dear Gavin > Bundle of thanks for such a helping reply. Are the case.inorb and > case.indm files are ok now for B-ext applied at 32 degree angle w

Re: [Wien] EFG dependence on magnetic field

WIEN2k users Betreff: Re: [Wien] EFG dependence on magnetic field Dear Fecher Sorry I can not understand about which energy your are asking about. My intention was to see how B effects on EFG. By the way Without B_ext TOTAL ENERGY IN Ry = -89574.89353469 with B_ext TOTAL ENERGY IN Ry =

Re: [Wien] EFG dependence on magnetic field

boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Donnerstag, 10. September 2015 09:34 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] EFG dependence on magnetic field > >

Re: [Wien] EFG dependence on magnetic field

Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [sajja...@gmail.com] Gesendet: Montag, 7. September 2015 09:55 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] EFG dependence on magnetic field Dear Gavin Bundle

Re: [Wien] EFG dependence on magnetic field

kindly tell how i would get master in wien 2kif you have any simple way to tell On Monday, September 7, 2015 1:27 PM, Muhammad Sajjad wrote: Thank you veru much Dear Gavin On Mon, Sep 7, 2015 at 11:25 AM, Gavin Abo wrote: Yes On

Re: [Wien] EFG dependence on magnetic field

det: Montag, 7. September 2015 09:55 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] EFG dependence on magnetic field > > Dear Gavin > Bundle of thanks for such a helping reply. Are the case.inorb and > case.indm files are ok now for B-ext applied at 32 degree angle with x-ax

Re: [Wien] EFG dependence on magnetic field

t; Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Montag, 7. September 2015 09:55 > An: A Ma

Re: [Wien] EFG dependence on magnetic field

Dear Gavin Bundle of thanks for such a helping reply. Are the case.inorb and case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? == case.inorb = 3 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT,

Re: [Wien] EFG dependence on magnetic field

Yes On 9/7/2015 1:55 AM, Muhammad Sajjad wrote: Dear Gavin Bundle of thanks for such a helping reply. Are the case.inorb and case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? == case.inorb = 3 2 0 nmod, natorb, ipr PRATT 1.0

Re: [Wien] EFG dependence on magnetic field

Thank you veru much Dear Gavin On Mon, Sep 7, 2015 at 11:25 AM, Gavin Abo wrote: > Yes > > On 9/7/2015 1:55 AM, Muhammad Sajjad wrote: > > Dear Gavin > Bundle of thanks for such a helping reply. Are the case.inorb and > case.indm files are ok now for B-ext applied at 32

Re: [Wien] EFG dependence on magnetic field

Dear Gavin Many thanks for your guidance. Actually my system has magnetic (2) and non-magnetic (3) species. As B_ext. means we are apply magnetic field on the whole system then why do we need to select natorb = 2 ? Secondly could you please clarify to me about "adjusting the "direction of Bext in

Re: [Wien] EFG dependence on magnetic field

Many thanks for your guidance. Actually my system has magnetic (2) and non-magnetic (3) species. As B_ext. means we are apply magnetic field on the whole system then why do we need to select natorb = 2 ? Bext is applied to the iatoms (i.e., in atomic spheres) that you specify in case.inorb.

Re: [Wien] EFG dependence on magnetic field

Dear Gavin Thank you very much for your prompt response. What I understood is 1. run init_lapw 2. add case inorb and case.indm files with format as (I have two magnetic ions Co) == case.inorb = 3 1 0 nmod, natorb, ipr PRATT 1.0

Re: [Wien] EFG dependence on magnetic field

See comments below: Thank you very much for your prompt response. What I understood is 1. run init_lapw 2. add case inorb and case.indm files with format as (I have two magnetic ions Co) == case.inorb = 31 0 nmod, natorb, ipr

Re: [Wien] EFG dependence on magnetic field

To apply external magnetic field Bext inside atomic sphere [1-3] and control its direction, see the section "Input for interaction with Bext (nmod=3)" on page 113 in section "7.3.3 Input" of the WIEN2k 14.2 usersguide [4]. [1]