tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Added override for ialloy default with MS-MEAM

Browse Source
This commit is contained in:
Aidan Thompson
2024-03-01 17:12:33 -05:00
parent a6c5f3f714
commit 8fa42612e6
2 changed files with 4 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
doc/src/pair_meam.rst
View File

@ -378,7 +378,7 @@ elt, lat, z, ielement, atwt, alpha, b0, b1, b2, b3, b1m, b2m, b3m, alat, esub, a
t0, t1, t2, t3, t1m, t2m, t3m, rozero, ibar
The 6 extra MS-MEAM parameters are *b1m, b2m, b3m, t1m, t2m, t3m*.
In the LAMMPS ``potentials`` folder, compatible files have an ".msmeam" extension. Many of the standard *meam* parameters are not defined for *meam/ms* and should not be used e.g. *ialloy*.
In the LAMMPS ``potentials`` folder, compatible files have an ".msmeam" extension. Many of the standard *meam* parameters are not defined for *meam/ms* and should not be used.
----------

3
src/MEAM/meam_setup_global.cpp
View File

@ -123,4 +123,7 @@ void MEAM::meam_setup_global(int nelt, lattice_t *lat, int *ielement, double * /
// for trimer, zigzag, line refernece structure, sungkwang
setall2d(stheta_meam, 1.0); // stheta = sin(theta/2*pi/180) where theta is 180, so 1.0
setall2d(ctheta_meam, 0.0); // stheta = cos(theta/2*pi/180) where theta is 180, so 0
if (msmeamflag) ialloy = 1;
}