[DFTB-Plus-User] Antiferromagnetic configuration

[Mat Toliday]

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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