/usr/share/gdis/models/zno_beta.res is in gdis-data 0.90-5build1.
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 | #
# Keywords:
#
conp opti
#
# Options:
#
cell
5.454892 5.454892 5.454892 90.000000 90.000000 90.000000
fractional
Zn core 0.0000000 0.0000000 0.0000000 2.00000000 1.00000 0.00000
S core 0.2500000 0.2500000 0.2500000 -0.0084322 1.00000 0.00000
S shel 0.2500000 0.2500000 0.2500000 -1.9915671 1.00000 0.00000
space
216
totalenergy -132.6369404315 eV
buck
S shel S shel 1200.00000 0.149000 120.0000 0.00 12.00
buck
Zn core S shel 372.989600 0.432242 0.0000000 0.00 12.00
spring
S 10.779512
three exponential
Zn cor S she S she 539327. 109.4700 0.350000 0.350000 &
0.000 8.000 0.000 8.000 0.000 16.000
axilrod-teller
S shel S shel S shel 5872.15 0.000 10.000 &
0.000 10.000 0.000 10.000
tortaper
Zn cor S she Zn cor S she 0.10000E-01 3 .00000 &
0.500000 3.00 3.00 3.00 0.00
dump every 1 beta.res
|