[DFTB-Plus-User] Antiferromagnetic configuration

[Mat Toliday]

I think you need to postprocess the detailed.out file. This contains the spin up and spin down electron populations for each atom in the cell and the total for the cell.
Mat






On Monday, 11 May 2020, 10:27:53 CEST, toufik esssakhri via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de> wrote: 







It works for me ..


An other question please, how to know the magnetic moment of the supecell and the partial magnetic moments?

Thank you very much







________________________________ 
De : DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> de la part de Mat Toliday via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de>
Envoyé : lundi 11 mai 2020 09:07
À : toufik esssakhri via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de>
Cc : Mat Toliday <djlets2004 at yahoo.co.uk>
Objet : Re: [DFTB-Plus-User] Antiferromagnetic configuration 
 



Hello Toufik,
Make sure the AtomSpin section is properly enclosed:

SpinPolarisation = Colinear {
    UnpairedElectrons = 0.0
    InitialSpins = {
        AtomSpin = {
            Atoms = 62 64 66 80 82 84 98 100
            SpinPerAtom = -1.0
            }
        AtomSpin = {
            Atoms = 63 65 79 81 83 97 99 101
            SpinPerAtom = +1.0
        }
    }
}

And make sure the SpinPerAtom includes the decimal point (-1.0 instead of -1). This can cause problems for the hsd parser as it reads an integer instead of a floating point number.
Yours,
Mat Tolladay




On Monday, 11 May 2020, 09:40:12 CEST, toufik esssakhri via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de> wrote: 





  

Dear all,

How to set an antiferromagnetic configuration for a system?

Atoms number 63 65 79 81 83 97 99 101 spin up and atoms number 62 64 66 80 82 84 98 100 spin down





I try:


      AtomSpin = {

        Atoms = 63:63 65:65 79:79 81:81 83:83 97:97 99:99 101:101


        SpinPerAtom = +1


      }


      AtomSpin = {


        Atoms = 62:62 64:64 66:66 80:80 82:82 84:84 98:98 100:100


        SpinPerAtom = -1

      }



and 



      AtomSpin = { 
        Atoms = 63 65 79 81 83 97 99 101


        SpinPerAtom = +1


      }


      AtomSpin = {


        Atoms = 62 64 66 80 82 84 98 100


        SpinPerAtom = -1

      }



In both cases I am getting an error: 



WARNING! 
-> The following 1 node(s) have been ignored by the parser:


(1)


Path: dftb_in/Hamiltonian/DFTB/SpinPolarisation/Colinear/InitialSpin


Line: 44-53 (File: dftb_in.hsd)





ERROR!

-> Code halting due to the presence of errors in dftb_in file.



Any suggestion?



Regards,

Toufik



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