/usr/share/gdis/models/caso4_DH.gin is in gdis-data 0.90-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 | single relax conp comp molmec dist
cutd 10.0
#CaSO4.2H2O
switch rfo gnorm 0.1
name CaSO4_DH
cell
5.670 15.201 6.533 90 118.6 90
frac
Ca 0.50000 0.0796700 0.25000
S 0.00000 0.0770500 0.75000
O1 0.96320 0.1319000 0.55047
O1 0.75822 0.0222600 0.66709
H 0.25112 0.1615800 0.50372
H 0.40458 0.2427500 0.49217
O2 0.37960 0.1821200 0.45881
space
I 1 2/c 1
observables
elastic
1 1 7.86
elastic
2 2 6.27
elastic
3 3 7.26
elastic
4 4 0.91
elastic
5 5 2.64
elastic
6 6 1.04
elastic
1 2 4.10
elastic
1 3 2.68
elastic
1 5 -0.70
elastic
2 3 2.42
elastic
2 5 0.31
elastic
3 5 -1.74
end
species
Ca 2.00
S 1.36
O1 -0.84
O2 -0.82
H 0.41
end
element
cova Ca 0.1
end
# fitting
observables
weights 27
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 32 33
100 100 100 100 100 100 100 100 100 100
100 100 100 100 100 100 100 100 100 100 100
100000 100000 100000 100000 100000 100000
end
# common
buck inter
Ca core O1 core 1651.39 0.2931 0.00 15.0 1 1 0
buck inter
O1 core O1 core 103585.02 0.2000 25.98 15.0 0 0 0
morse bond
S core O1 core 5.00 1.2000 1.505 0 0 0
three bond
S core O1 core O1 core 15.0 109.47 0 0
# water
buckingham inter
O1 O2 64972.27 0.2146 29.76 15.0 1 0 0
buckingham inter
O2 O2 58213.81 0.2099 30.42 15.0 1 0 0
buckingham inter
Ca O2 1374.31 0.2997 0.00 15.0 1 1 0
buckingham inter
H O1 1009.93 0.1995 4.84 15.0 0 0 0
harmonic bond
H core O2 core 62.6567 0.96 0.0 0 0
three bond
O2 core H core H core 5.0416 104.50 0 0
print 1
|