[DFTB-Plus-User] How to read the S-K.file

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Wed Apr 24 09:56:49 CEST 2013


On 04/19/2013 04:25 PM, jsxz wrote:
> Dear all,
> 
> Could you tell me how to read the S-K.file? For example,  PBC-0-3, 
> C-C.skf
>  
> 0.02, 520
> 0.0    -0.19435511 -0.50489172, -0.045479, 0.364302  0.364302  0.364302 0. 2. 2.
> 12.01,  0.0180339 0.0947251  -0.128899 -0.116864 0.301533  -0.172412 0.032959 1*0.0 3.83847  3.5, 9*0.0,
> 20*1.0,  
> 20*1.0,  
> ... 
> 20*1.0,  
> 5*0.0  -9.857627770306e-01  -1.322146418755e+00 0.0  -3.205032176533e-01  -1.149953917193e+00 5*0.0   8.390837898941e-01   9.445301524004e-01 0.0  -1.235597491995e-01   9.214138166765e-01
> 5*0.0  -9.445497245027e-01  -1.304994542651e+00 0.0  -3.078069280567e-01  -1.102295808589e+00 5*0.0   8.240224723510e-01   9.391522702670e-01 0.0  -1.312430556107e-01   9.155919930476e-01
> ... 
> 5*0.0   3.851288912330e-06   1.915972417660e-06 0.0  -1.512175207573e-05   1.440282639610e-05 5*0.0   1.030717327248e-05  -5.865290126560e-06 0.0   4.367644214235e-05  -2.988410941983e-05
> Spline
> 50 3.83847
> 2.840615140631801 5.622306915911007 -3.100337689359979
> 1 1.0567694    13.0459761 -45.86546341544799 65.14306490500775 16.85208682864729
> ... 
> 3.7817006 3.83847    7.405148489999999e-05 -0.002974610736686984 0.02861646812060604 -0.02178731106014187 3.515215468468079 -50.76575060689886

The format of the SK-files is documented on dftb.org.

  Best regards,

  Bálint

-- 
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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