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

update MS-MEAM examples

Browse Source
This commit is contained in:
Axel Kohlmeyer
2024-03-01 18:53:32 -05:00
parent 93942f2013
commit 2c9dfa3ea7
11 changed files with 274 additions and 223 deletions
Download Patch File Download Diff File Expand all files Collapse all files

34
potentials/HGa.msmeam
View File

@ -1,29 +1,29 @@
bkgd_dyn = 1
emb_lin_neg = 1
augt1=0
ialloy=1
rc = 5.9
augt1=0
ialloy=1
rc = 5.9
#H
attrac(1,1)=0.460
repuls(1,1)=0.460
attrac(1,1)=0.460
repuls(1,1)=0.460
Cmin(1,1,1)=1.3 # PuMS
Cmax(1,1,1)= 2.80
Cmax(1,1,1)= 2.80
nn2(1,1)=1
#Ga
rho0(2) = 0.6
attrac(2,2)=0.097
repuls(2,2)=0.097
attrac(2,2)=0.097
repuls(2,2)=0.097
nn2(2,2)=1
#HGa
attrac(1,2)=0.300
repuls(1,2)=0.300
lattce(1,2)=l12
re(1,2)=3.19
delta(1,2)=-0.48
alpha(1,2)=6.6
Cmin(1,1,2)=2.0
Cmin(2,1,2)= 2.0
Cmin(1,2,1)=2.0
attrac(1,2)=0.300
repuls(1,2)=0.300
lattce(1,2)=l12
re(1,2)=3.19
delta(1,2)=-0.48
alpha(1,2)=6.6
Cmin(1,1,2)=2.0
Cmin(2,1,2)= 2.0
Cmin(1,2,1)=2.0
Cmin(2,2,1) = 1.4
Cmin(1,2,2) = 1.4
Cmin(1,1,2) = 1.4