[DFTB-Plus-User] Spin polarized calculation

[Theodoros Leontiou]

Dear Ben

Many thanks ... that was indeed the problem.

Regards

Theodoros

On 2018-08-12 18:17, Ben Hourahine wrote:
> 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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