DM.InitSpin.AF tag in transiesta

Yes, it is.

However, you may require buffer atoms to not have a bulk part of anti-parallel spin next to a parallel spin configuration.
It may be difficult to converge if you don't handle these things sufficiently.

Hi,
I need a clarification on this.
If I am considering left electrode in the parallel configuration and right electrode as anti parallel configuration. scattering region contains atom layers of electrode. Is it fine?
2) electrode with DM.InitSpin.AF true is finding very difficult to converge?
Following is a part of fdf file? Should I vary anything to get it converge?
  # SCF variables
DM.MixSCF1 T
MaxSCFIterations 100 # Maximum number of SCF iter
DM.MixingWeight 0.05 # New DM amount for next SCF cycle
DM.Tolerance 1.d-3 # Tolerance in maximum difference
DM.UseSaveDM true # to use continuation files
DM.NumberPulay 2
Diag.DivideAndConquer no
Diag.ParallelOverK yes

1) Yes, and also as mentioned you need buffer atoms separating the P vs. AP electrodes.
2) It is difficult to converge some systems, you have to play (but don't make a too low DM.Tolerance as that will affect physics).

I got the 2nd one.
But didn't get the1st one.
Electrode atoms are there in the scattering region. Then again how to make a buffer region? If you don't mind can you explain it once more?

Could you please read the manual on how buffer atoms work :)

Is it about using the tag %block TS.Atoms.Buffer ?

Hi,
Sorry for asking this again.
Something comes wrong in my antiparallel calculation. Can you explain it how to?

Hi,

1. How to specify buffer atoms? Is it like
TBT.Atoms.Buffer [76 -- 103]
TBT.Atoms.Buffer [29 -- 42]
after specifying %block AtomicCoordinatesAndAtomicSpecies
where buffer all atoms are specified?
When i did like that in the output file it came like
transiesta: Regions of atoms:
   ## (28): Elec.Left
     [ 1 -- 28 ]
   ## (28): Elec.Right
     [ 76 -- 103 ]
   -- (47): Device
     [ 29 -- 75 ]
Didn't consider buffer atoms ?

If you are using 4.1-b3 then please update to 4.1-b4 and reread the manual, the flag should be TS.Atoms.Buffer.

Ok. It was the problem with version. It works fine when i changed to 4.1-b4 version.
Thank you.

Adding one more doubt.
In 4.1b2 version whether it consider buffer atoms if we give TS.Atoms.Buffer?
Evenif in the output it writes only electrode and device ?
In new version eventhough it consider buffer its not producing .TSDE files. So I am not able to converge?
So how to do with buffer with b2 version?

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