ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge pull request #2433 from athomps/eamfs-doc

Browse Source 
Clarified order of rho_alpha_beta density functions
This commit is contained in:
Axel Kohlmeyer
2020-10-20 20:13:35 -04:00
committed by GitHub
parent 7af95dd396 75ac1857ab
commit 955c7c1efb
1 changed files with 10 additions and 7 deletions
Download Patch File Download Diff File Expand all files Collapse all files

17
doc/src/pair_eam.rst
View File

@ -345,8 +345,11 @@ given by
\rho_{\alpha\beta} (r_{ij})\right) + \rho_{\alpha\beta} (r_{ij})\right) +
\frac{1}{2} \sum_{j \neq i} \phi_{\alpha\beta} (r_{ij}) \frac{1}{2} \sum_{j \neq i} \phi_{\alpha\beta} (r_{ij})
where :math:`\rho_{\alpha\beta}` refers to the density contributed
by a neighbor atom J of element :math:`\beta` at the site of atom I
of element :math:`\alpha`.
This has the same form as the EAM formula above, except that rho is This has the same form as the EAM formula above, except that rho is
now a functional specific to the atomic types of both atoms I and J, now a functional specific to the elements of both atoms I and J,
so that different elements can contribute differently to the total so that different elements can contribute differently to the total
electron density at an atomic site depending on the identity of the electron density at an atomic site depending on the identity of the
element at that atomic site. element at that atomic site.
@ -393,20 +396,20 @@ have an ".eam.fs" suffix. They are formatted as follows:
The 5-line header section is identical to an EAM *setfl* file. The 5-line header section is identical to an EAM *setfl* file.
Following the header are Nelements sections, one for each element I, Following the header are Nelements sections, one for each element :math:`\beta`,
each with the following format: each with the following format:
* line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC) * line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)
* embedding function F(rho) (Nrho values) * embedding function F(rho) (Nrho values)
* density function rho(r) for element I at element 1 (Nr values) * density function :math:`\rho_{1\beta} (r)` for element :math:`\beta` at element 1 (Nr values)
* density function rho(r) for element I at element 2 * density function :math:`\rho_{2\beta} (r)` for element :math:`\beta` at element 2
* ... * ...
* density function rho(r) for element I at element Nelement * density function :math:`\rho_{N_{elem}\beta} (r)` for element :math:`\beta` at element :math:`N_{elem}`
The units of these quantities in line 1 are the same as for *setfl* The units of these quantities in line 1 are the same as for *setfl*
files. Note that the rho(r) arrays in Finnis/Sinclair can be files. Note that the rho(r) arrays in Finnis/Sinclair can be
asymmetric (i,j != j,i) so there are Nelements\^2 of them listed in the asymmetric (:math:`\rho_{\alpha\beta} (r) \neq \rho_{\beta\alpha} (r)` )
file. so there are Nelements\^2 of them listed in the file.
Following the Nelements sections, Nr values for each pair potential Following the Nelements sections, Nr values for each pair potential
phi(r) array are listed in the same manner (r\*phi, units of phi(r) array are listed in the same manner (r\*phi, units of