Dear all,
How can I change the weights for potential fitting?
In other words, what is the exact format of specifying weights in .gin file?
Thank you,
Shivanand
Just look up “weight” in the help text and all will be revealed.
Dear Julian,
Thank you for your reply. I followed help.txt for the format of “weight” option, but it is still not working. Could you look into my .gin file which is pasted here.
fit conp relax opti prop
title
fit for Li2B4O7 crystal
end
stepmax opt 1.0
cell
9.479 9.479 10.290 90.000000 90.000000 90.000000 1 1 1 0 0 0
fractional
Li core 0.1497 0.1651 0.8508 0.664 1 1 1
B1 core 0.1681 0.0861 0.2007 1.073 1 1 1
B2 core 0.9463 0.1125 0.0824 1.224 1 1 1
O core 0.2817 0.1372 0.2653 -0.846 1 1 1
O core 0.0671 0.1776 0.1562 -0.846 1 1 1
O core 0.1562 0.9432 0.1811 -0.846 1 1 1
O core 0.0000 0.0000 0.0000 -0.846 1 1 1
space
110
observables
weight 4
cell_length fractional elastic youngs_modulus
1.0 1.0 1.0 1.0
elastic
1 1 135.30 1.0
elastic
3 3 54.80 1.0
elastic
4 4 57.40 1.0
elastic
6 6 47.40 1.0
elastic
1 2 1.10 1.0
elastic
1 3 31.86 1.0
youngs_modulus
x 118.7 1.0
youngs_modulus
y 118.7 1.0
youngs_modulus
z 58.4 1.0
end
buck
Li core O core 1426.45 0.236 0.0 0.0 10.0 1 1 0
buck
O core O core 141704.69 0.183 0.0 0.0 10.0 1 1 0
buck
B1 core O core 537.35 0.198 0.0 0.0 10.0 1 1 0
buck
B2 core O core 1164.83 0.198 0.0 0.0 10.0 1 1 0
three
B1 core O core O core 12.18 120.07 0.0 0.0 0.0 1 1
three
B2 core O core O core 5.40 109.41 0.0 0.0 0.0 1 1
three
O core B1 core B2 core 2.58 120.67 0.0 0.0 0.0 1 1
three
O core B1 core B1 core 3.70 135.41 0.0 0.0 0.0 1 1
three
O core B2 core B2 core 3.91 135.68 0.0 0.0 0.0 1 1
dump lithium_tetraborate.grs
Thanks for providing your input - I can now see the issue. The list of observables should actually not be a text field but the observable numbers in the list of observables since this allows you to change the weight differently for each case. That said, you can specify the weight at the end of the line for most of the things you have listed and so the “weight” option would be redundant for everything except the structure as you are overwriting the values later in your input.
Changing the cell weights would be easier using “default_weight” instead.
Regards,
Julian
Thank you very much. It helped to run the script without any errors now.
Regards,
Shivanand