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
