[DFTB-Plus-User] How to read the S-K.file
jsxz
jsxzzhangchao at 126.com
Fri Apr 19 16:25:53 CEST 2013
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
Any comment or suggestion is appreciated.
Regards
chao
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