[DFTB-Plus-User] ask for help to enter correct info.

[Bálint Aradi]

Dear Haniyeh,

welcome to the DFTB+ community!

Could you please more specific, what your problem is, and why you think,
your input is wrong?

Best regards,

Bálint

Ps. Please note, that the questions on the user lists are answered by
volunteers, who are spending part of their research or free time to help
and support other users of DFTB+. You help them a lot (and also show
your appreciation for their voluntary work), by trying first as much as
possible on your own, and then pose a question as specific as possible.
Thanks!


On 25.06.22 07:10, haniyeh safari via DFTB-Plus-User wrote:
> Dear developer team,
> 
> First of all, thank you for developing this practical and fast code that
> you have provided to us for free. I am trying to import a Mg vacancy
> defect in MgF2 structure. I have problem with the SpinPolarisation
> part.i'm sure it is wrong.
> 
> I'll be grateful, If you can help me how to enter correct information.
> 
> 
> Warm Regards
> 
> 
> 
> 
> 
> Geometry = GenFormat {
> 47 F
>   Mg  F
> 
>  1  1    0.250000     0.250000     0.250000    
>  2  1    0.250000     0.250000     0.750000
>  3  1    0.250000     0.750000     0.250000
>  4  1    0.250000     0.750000     0.750000
>  5  1    0.750000     0.250000     0.250000
>  6  1    0.750000     0.250000     0.750000
>  7  1    0.750000     0.750000     0.250000
>  8  1    0.000000     0.000000     0.000000
>  9  1    0.000000     0.000000     0.500000
>  10 1    0.000000     0.500000     0.000000
>  11 1    0.000000     0.500000     0.500000
>  12 1    0.500000     0.000000     0.000000
>  13 1    0.500000     0.000000     0.500000
>  14 1    0.500000     0.500000     0.000000
>  15 1    0.500000     0.500000     0.500000
>  16 2    0.337530     0.337530     0.000000
>  17 2    0.337530     0.337530     0.500000
>  18 2    0.337530     0.837530     0.000000
>  19 2    0.337530     0.837530     0.500000
>  20 2    0.837530     0.337530     0.000000
>  21 2    0.837530     0.337530     0.500000
>  22 2    0.837530     0.837530     0.000000
>  23 2    0.837530     0.837530     0.500000
>  24 2    0.412470     0.087530     0.250000
>  25 2    0.412470     0.087530     0.750000
>  26 2    0.412470     0.587530     0.250000
>  27 2    0.412470     0.587530     0.750000
>  28 2    0.912470     0.087530     0.250000
>  29 2    0.912470     0.087530     0.750000
>  30 2    0.912470     0.587530     0.250000
>  31 2    0.912470     0.587530     0.750000
>  32 2    0.162470     0.162470     0.000000
>  33 2    0.162470     0.162470     0.500000
>  34 2    0.162470     0.662470     0.000000
>  35 2    0.162470     0.662470     0.500000
>  36 2    0.662470     0.162470     0.000000
>  37 2    0.662470     0.162470     0.500000
>  38 2    0.662470     0.662470     0.000000
>  39 2    0.662470     0.662470     0.500000
>  40 2    0.087530     0.412470     0.250000
>  41 2    0.087530     0.412470     0.750000
>  42 2    0.087530     0.912470     0.250000
>  43 2    0.087530     0.912470     0.750000
>  44 2    0.587530     0.412470     0.250000
>  45 2    0.587530     0.412470     0.750000
>  46 2    0.587530     0.912470     0.250000
>  47 2    0.587530     0.912470     0.750000
>  
>   0.000000  0.000000  0.000000
>   9.388000  0.000000  0.000000
>   0.000000  9.388000  0.000000
>   0.000000  0.000000  6.189276
>  }
> 
> Driver = ConjugateGradient {
>   MovedAtoms = 1:-1
>   MaxForceComponent = 1E-4
>   MaxSteps = 1000
>   OutputPrefix = "geom.out"
> }
> 
> Hamiltonian = DFTB {
> SCC = Yes
> SCCtolerance = 1.0E-5
> MaxSCCIterations =  3000
> Mixer = Broyden {}
> 
> SpinPolarisation = Colinear {
>  UnpairedElectrons = 2.0
>  InitialSpins = {
>  AtomSpin = {
>  Atoms = 1:16
>  SpinPerAtom = 0.0
>  }
>  AtomSpin = {
>  Atoms = 17:47
>  SpinPerAtom = +1.0
>  }
>  }}
> SpinConstants = {
>  F={-0.0146}
>  Mg={0.0}
>  }
> 
> MaxAngularMomentum{
>  Mg = "p"
>  F = "p"
> }
> 
> SlaterKosterFiles = {
> F-F = "/home/safari/MgF2/slako/F-F.skf"
> F-Mg = "/home/safari/MgF2/slako/F-Mg.skf"
> Mg-F = "/home/safari/MgF2/slako/Mg-F.skf"
> Mg-Mg = "/home/safari/MgF2/slako/Mg-Mg.skf"
> }
> 
> KPointsAndWeights = SupercellFolding {
>     5 0 0
>     0 5 0
>     0 0 8
>     0 0 0.5
>   }
>   }
> 
> Options {}
> 
> Analysis {
>   CalculateForces = Yes
> }
> 
> ParserOptions {
>   ParserVersion = 7
> }
> 
> 
> 
> 
> 
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> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/

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