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
