I was told that Siesta calculation with the spin fixed is not available now. while we can set the initial configuration of spin distribution, and see how the configuration changes in the process of the calculation. Yours sincerely Dexi Shao
2015-05-22 21:38 GMT+08:00 toufik esssakhri <[email protected]>: > Thank you very much > > > From: [email protected] > Date: Fri, 22 May 2015 14:51:03 +0200 > > To: [email protected] > Subject: Re: [SIESTA-L] how to fix spin TS calculations > > If I remember correctly the first integer in initspin is the atomic index, > not the species number. > Hence, not all Fe atoms have spin up. > > 2015-05-22 14:43 GMT+02:00 toufik esssakhri <[email protected]>: > > What kind of constraints?? because you can see with this > %block DM.InitSpin > 1 + > %endblock DM.InitSpin > all Fe atoms are imposed to be up and vice-versa > ------------------------------ > From: [email protected] > Date: Fri, 22 May 2015 14:24:25 +0200 > > To: [email protected] > Subject: Re: [SIESTA-L] how to fix spin TS calculations > > 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 > > > > > -- > Kind regards Nick >
