tip_pt14.xyz
-6.5
-6.5
9.59214
0
0
0
7.8462
7.8462
3.9231
76.5
0.22
50
13
13
0
4
tio2_110.xyz
0
0
0
0
0
0
10.3355
11.75968
5.59214
76.5
0.22
50
DFTB_KPFM
brief description of this calculation
two_body_parameters
ConstantHeight
160.00000
41.00000
172.00000
32
32
0
0
1.0
0.001
0.10000
10
150
0.1
off
conical
0
0.22
120
1000
1
0.20000
1000
0.10000
150
-1.0
1.0
100
4
on
-5.0
+5.0
1024
50
-0.2
0.2
4
11.812
0
0
0
12.974
0
0
0
100
CPU
4