Have you checked that the spin configurations _are_ different? If not, then try and impose more constraints on the initspin block.
2015-05-22 14:08 GMT+02:00 toufik esssakhri <[email protected]>: > I try by using block DM.InitSpin > > *right electrode:* > %block ChemicalSpeciesLabel > 1 26 Fe > %endblock ChemicalSpeciesLabel > %block DM.InitSpin > 1 + > %endblock DM.InitSpin > > *left electrode:* > %block ChemicalSpeciesLabel > 1 26 Fe > %endblock ChemicalSpeciesLabel > %block DM.InitSpin > 1 - > %endblock DM.InitSpin > > but it gives exactally the same outputs!!!! > > have you please an other idea > > ------------------------------ > From: [email protected] > Date: Fri, 22 May 2015 14:00:28 +0200 > To: [email protected] > Subject: Re: [SIESTA-L] how to fix spin TS calculations > > > As it says, you cannot fix the spin populations individually in transiesta. > > You have to go by using other methods. > I.e. try and converge towards the spin-configuration you want, then > proceed. > > 2015-05-22 13:51 GMT+02:00 toufik esssakhri <[email protected]>: > > Dear all, > > I am using transiesta to do transport calculation, i want to fix all > spin in right electrode to be up and all spin in left one to be down > i set the flag FixSpin to be .true. but i faced that error > > > ************************ Begin: TS CHECKS AND WARNINGS > ************************ > Fixed Spin not possible in TS Calculations ! > Stopping code > ERROR STOP from Node: 0 > > please how should i proceed?? > > best regards > > > > > -- > Kind regards Nick > -- Kind regards Nick
