Simultaneous fit of a shell model potential to La2O3

using an Ewald-style sum to evaluate the C6 terms,

followed by an optimization with the production of
a table comparing the initial and final structures at
the end
Example4
 El óxido de lantano (III), de fórmula química La2O3, es un compuesto
químico que contiene el elemento lantano, perteneciente a las tierras
raras, y el oxígeno. Se utiliza para elaborar materiales ferroeléctricos, y en
materiales ópticos.
Keywords.

 fit - perform fitting

 optimise - perform optimisation run after fitting
 conp - constant pressure calculation
 simultaneous - relax shell positions and radii during fitting
 compare - compare initial and final structures
 Cell

 cell
3.938 3.938 6.128 90.0 90.0 120.0
 frac
la core 0.33333333 0.66666667 0.245
la shel 0.33333333 0.66666667 0.245
o core 0.00000000 0.00000000 0.000
o shel 0.00000000 0.00000000 0.000
o core 0.33333333 0.66666667 0.645
o shel 0.33333333 0.66666667 0.645
 Potenciales

 buck
la shel o shel 5700.52 0.29885 38.9365 24.0 0 1 0 Buckingham
 buck 𝑟 𝐶
𝐴exp − − 6
o shel o shel 576.94 0.33536 20.0 0 0 0 𝜌 𝑟
 buck
Spring
la shel la shel 85791.74 0.2203 6.863 20.0 0 0 0 1 1
 spring
𝑘2 𝑟 2 + 𝑘4 𝑟 4
2 24
la 460.0 0
 spring
o 27.0 0
cuts 1.0
Términos C6