/usr/share/gdis/models/gibb_opt.res is in gdis-data 0.90-5.
This file is owned by root:root, with mode 0o644.
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# Keywords:
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opti conp comp mole fix bond phon
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# Options:
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title
gibbsite fit
end
name gibbsite
cell
8.809466 4.993449 9.787438 90.000000 95.950869 90.000000
fractional 20
Al core 0.1639061 0.5456730 0.9957902 3.00000000 1.00000 0.00000
Al core 0.3351046 0.0419027 0.9963965 3.00000000 1.00000 0.00000
O1 core 0.1741858 0.2325651 0.8759880 0.94800000 1.00000 0.00000
O1 core 0.6464169 0.6109235 0.9088818 0.94800000 1.00000 0.00000
O1 core 0.4958267 0.0940212 0.8732265 0.94800000 1.00000 0.00000
O1 core 0.9687389 0.6893067 0.9072551 0.94800000 1.00000 0.00000
O1 core 0.2531569 0.7710860 0.8636286 0.94800000 1.00000 0.00000
O1 core 0.7853145 0.1572288 0.8731498 0.94800000 1.00000 0.00000
H1 core 0.1056867 0.1732211 0.7946849 0.41800000 1.00000 0.00000
H1 core 0.5558530 0.4971753 0.8792831 0.41800000 1.00000 0.00000
H1 core 0.5027668 0.1127932 0.7726645 0.41800000 1.00000 0.00000
H1 core 0.9480728 0.8815139 0.8840560 0.41800000 1.00000 0.00000
H1 core 0.2316468 0.8001121 0.7630071 0.41800000 1.00000 0.00000
H1 core 0.7878929 0.1493777 0.7715707 0.41800000 1.00000 0.00000
O1 shel 0.1842034 0.2426898 0.8885029 -2.3659999 1.00000 0.00000
O1 shel 0.6600548 0.6269230 0.9168596 -2.3659999 1.00000 0.00000
O1 shel 0.4952988 0.0871334 0.8893009 -2.3659999 1.00000 0.00000
O1 shel 0.9722856 0.6612122 0.9143528 -2.3659999 1.00000 0.00000
O1 shel 0.2541661 0.7696345 0.8805353 -2.3659999 1.00000 0.00000
O1 shel 0.7838090 0.1609324 0.8889891 -2.3659999 1.00000 0.00000
space
P 1 21/N 1
totalenergy -641.2935331313 eV
observables
frequency
168 3617.0000
end
element
cova Al 0.1
end
species 4
Al core 3.000000
O1 core 0.948000
O1 shel -2.366000
H1 core 0.418000
buck inter
Al core O1 shel 1342.8600 0.294400 .00000 0.000 15.000
buck inter
H1 core Al core 560.44000 0.290600 .00000 0.000 15.000
buck inter
O1 shel O1 shel 9999.9700 0.149000 17.000 0.000 15.000
buck inter
H1 core O1 shel 235.00000 0.250000 .00000 0.000 15.000
morse intra bond
H1 core O1 core 5.4246000 2.2682 0.95000 0.0000
spring
O1 60.100000
observables
weight 1
1
0.100
end
print 1
switch_min rfo gnorm 1.000000
dump opt
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