more tweaks for extep potential file

2022-03-22 22:20:24 -04:00
parent c18236216b
commit 9d500280c9
3 changed files with 12 additions and 22 deletions
--- a/examples/PACKAGES/extep/in.extep-bn
+++ b/examples/PACKAGES/extep/in.extep-bn
@ -15,12 +15,11 @@ neigh_modify    check yes

 # Potential
 pair_style      extep
-pair_coeff      * * ../../../../potentials/BN.extep B N
+pair_coeff      * * BN.extep B N

 # Output 
 thermo          10
 thermo_style    custom step time etotal pe temp lx ly lz pxx pyy pzz
-thermo_modify   line one format float %14.8g

 # Setup NPT MD run
 timestep        0.0001 # ps