Added descriptor file for compute mliap

2020-07-01 15:07:37 -06:00
parent aee3d9f2cd
commit c57564252c
1 changed files with 19 additions and 0 deletions
--- a/examples/mliap/compute.mliap.descriptor
+++ b/examples/mliap/compute.mliap.descriptor
@ -0,0 +1,19 @@
+# LAMMPS SNAP parameters for MLIAP compute example
+
+# required
+rcutfac 1.0
+twojmax 2
+
+# elements
+
+nelems 2
+elems A B 
+radelems 2.3 2.0
+welems 1.0 0.96
+
+# optional
+
+rfac0 0.99363
+rmin0 0
+bzeroflag 0
+