[DFTB-Plus-User] Spin polarized calculation

Ben Hourahine benjamin.hourahine at strath.ac.uk
Sun Aug 12 17:17:36 CEST 2018


Hello Theodoros,

the culprit is probably the carbon spin constants are shell resolved
values but the code expecting only a single spin constant for each
species (as the SCC is also only atom resolved).

To turn this off, either replace the constants with the highest atomic
orbital case (p shell -0.0227 and -0.0299) or get the code to use a
shell resolved spin model (ShellResolvedSpin in the manual).

Regards

Ben

On 12/08/18 15:31, Theodoros Leontiou wrote:
> Dear dftb+ experts
> 
> I am trying to carry out a spin polarized calculation using version
> 18.1. I have read the manual and I can successfully compile the spin
> test files.
> 
> After many attempts I keep getting the error :
> 
> ERROR!
> -> Superfluous data found.
> Path: dftb_in/Hamiltonian/DFTB/SpinConstants/C
> Line: 20-23 (File: dftb_in.hsd)
> 
> I understand the meaning of the error but I do have carbon atoms in my
> structure. My input file and geometry are as follows:
> 
> ##### beginning of dftb_in.hsd #########
> 
> Geometry = GenFormat {
> <<< geom.gen
> }
> 
> 
> Hamiltonian = DFTB {
> SCC = Yes
> SCCTolerance = 1.000000000000000E-10 # Very small!
> MaxAngularMomentum = {
> C = "p"
> F = "p"
> }
> 
> Charge = 0.000000000000000E+000
> SpinPolarisation = Colinear {
> UnpairedElectrons = 2.0
> }
> 
> SpinConstants = {
> C = {
> -0.0306 -0.0251
> -0.0251 -0.0227
> }
> F = {
> -0.0370 -0.0312
> -0.0312 -0.0299
> }
> }
> 
> Filling = Fermi {
> Temperature [Kelvin] = 100.0
> }
> SlaterKosterFiles = Type2FileNames {
> Prefix = "/home/leontiou/research/tight_binding/slakos/pbc-0-3/"
> Separator = "-"
> Suffix = ".skf"
> }
> 
> KPointsAndWeights = SuperCellFolding {
> 10 0 0
> 0 10 0
> 0 0 1
> 0.5 0.5 0.0
> }
> 
> }
> 
> ##### end of dftb_in.hsd #########
> 
> 
> ##### beginning of geom.gen #########
> 
> 17 F
> C F
> 1 1 -0.4386456249E-13 -0.2479307984E-02 0.4989654838E+00
> 2 1 -0.5336533701E-13 0.5009329850E+00 0.5082361059E+00
> 3 1 0.5000000000E+00 -0.1783495917E-02 0.4965387646E+00
> 4 1 0.5000000000E+00 0.5003062772E+00 0.4986780034E+00
> 5 1 0.2498161312E+00 0.8265788441E-01 0.4981330272E+00
> 6 1 0.2531118551E+00 0.5845038060E+00 0.4999282709E+00
> 7 1 0.7501838688E+00 0.8265788441E-01 0.4981330272E+00
> 8 1 0.7468881449E+00 0.5845038060E+00 0.4999282709E+00
> 9 1 0.2484228273E+00 0.2469823090E+00 0.4999689461E+00
> 10 1 0.2505794190E+00 0.7484002570E+00 0.4985112486E+00
> 11 1 0.7515771727E+00 0.2469823090E+00 0.4999689461E+00
> 12 1 0.7494205810E+00 0.7484002570E+00 0.4985112486E+00
> 13 1 -0.1188512719E-12 0.3289802589E+00 0.5026828494E+00
> 14 1 -0.3081214567E-12 0.8332094955E+00 0.4996590611E+00
> 15 1 0.5000000000E+00 0.3327014817E+00 0.4995736392E+00
> 16 1 0.5000000000E+00 0.8336733727E+00 0.4962045193E+00
> 17 2 0.1431736954E-11 0.5160164200E+00 0.5377661585E+00
> 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 0.4928000000E+01 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 0.8535546380E+01 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 0.5000000000E+02
> 
> ##### end of geom.gen #########
> 
> 
> I am grateful for any help. 
> 
> 
> 
> 
> 
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-- 
      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

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      2012/13 THE Awards UK University of the Year

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