Hi, I am a beginner in Gulp.
I have a system of 64 Au and 1 Co2. I have generated the input file as follows -
fit molecule c6 noflag
cartesian angs
Au 10.2707 7.62404 0.0 0.0
Au 10.2707 9.31827 2.396 0.0
Au 7.33623 7.62404 0.0 0.0
Au 7.33623 9.31827 2.396 0.0
Au 8.80348 5.08269 0.0 0.0
Au 8.80348 6.77692 2.396 0.0
Au 8.80348 8.47115 4.79201 0.0
Au 10.2707 2.54135 0.0 0.0
Au 10.2707 4.23558 2.396 0.0
Au 10.2707 5.92981 4.79201 0.0
Au 10.2707 7.62404 7.18801 0.0
Au 4.40174 7.62404 0.0 0.0
Au 4.40174 9.31827 2.396 0.0
Au 5.86899 5.08269 0.0 0.0
Au 5.86899 6.77692 2.396 0.0
Au 5.86899 8.47115 4.79201 0.0
Au 7.33623 2.54135 0.0 0.0
Au 7.33623 4.23558 2.396 0.0
Au 7.33623 5.92981 4.79201 0.0
Au 7.33623 7.62404 7.18801 0.0
Au 8.80348 0.0 0.0 0.0
Au 8.80348 1.69423 2.396 0.0
Au 8.80348 3.38846 4.79201 0.0
Au 8.80348 5.08269 7.18801 0.0
Au 10.2707 0.847115 4.79201 0.0
Au 10.2707 2.54135 7.18801 0.0
Au 1.46725 7.62404 0.0 0.0
Au 1.46725 9.31827 2.396 0.0
Au 2.93449 5.08269 0.0 0.0
Au 2.93449 6.77692 2.396 0.0
Au 2.93449 8.47115 4.79201 0.0
Au 4.40174 2.54135 0.0 0.0
Au 4.40174 4.23558 2.396 0.0
Au 4.40174 5.92981 4.79201 0.0
Au 4.40174 7.62404 7.18801 0.0
Au 5.86899 0.0 0.0 0.0
Au 5.86899 1.69423 2.396 0.0
Au 5.86899 3.38846 4.79201 0.0
Au 5.86899 5.08269 7.18801 0.0
Au 7.33623 0.847115 4.79201 0.0
Au 7.33623 2.54135 7.18801 0.0
Au 8.80348 0.0 7.18801 0.0
Au 0.0 5.08269 0.0 0.0
Au 0.0 6.77692 2.396 0.0
Au 0.0 8.47115 4.79201 0.0
Au 1.46725 2.54135 0.0 0.0
Au 1.46725 4.23558 2.396 0.0
Au 1.46725 5.92981 4.79201 0.0
Au 1.46725 7.62404 7.18801 0.0
Au 2.93449 0.0 0.0 0.0
Au 2.93449 1.69423 2.396 0.0
Au 2.93449 3.38846 4.79201 0.0
Au 2.93449 5.08269 7.18801 0.0
Au 4.40174 0.847115 4.79201 0.0
Au 4.40174 2.54135 7.18801 0.0
Au 5.86899 0.0 7.18801 0.0
Au 0.0 0.0 0.0 0.0
Au 0.0 1.69423 2.396 0.0
Au 0.0 3.38846 4.79201 0.0
Au 0.0 5.08269 7.18801 0.0
Au 1.46725 0.847115 4.79201 0.0
Au 1.46725 2.54135 7.18801 0.0
Au 2.93449 0.0 7.18801 0.0
Au 0.0 0.0 7.18801 0.0
O 9.983999999999924 6.370800000000031 29.3611 -0.35
O 10.063999999999965 8.566799999999944 28.6158 -0.35
C 10.024000000000001 7.4687999999999874 28.9885 0.7
observable
energy au
-0.773849984277604 2173.0
end
…(10 such struc of various energies)
vary
shift
end
lennard epsilon zero 12 6 inter
Au core Au core 6.290000 2.629 0.0 15.0 0 0
lennard epsilon zero 12 6 intra
Au core C core 20.632763 2.7145 0.0 15.0 1 0
lennard epsilon zero 12 6 intra
Au core O core 1.271403 2.8395 0.0 15.0 0 0
lennard epsilon zero 12 6 inter
C core C core 0.063655 2.800 0.0 15.0 0 0
lennard epsilon zero 12 6 inter
O core O core 0.256990 3.050 0.0 15.0 0 0
lennard epsilon zero 12 6 intra
C core O core 0.127901 2.925 0.0 15.0 0 0
dump every test.grs
However, on trying to optimize say, the Au - C LJ parameters, the initial value and the final value obtained are the same. Clearly, I am doing something wrong. Can you please help me out?