File: AlO.streitz

package info (click to toggle)
lammps 20220106.git7586adbb6a%2Bds1-2
  • links: PTS, VCS
  • area: main
  • in suites: bookworm
  • size: 348,064 kB
  • sloc: cpp: 831,421; python: 24,896; xml: 14,949; f90: 10,845; ansic: 7,967; sh: 4,226; perl: 4,064; fortran: 2,424; makefile: 1,501; objc: 238; lisp: 163; csh: 16; awk: 14; tcl: 6
file content (8 lines) | stat: -rw-r--r-- 468 bytes parent folder | download | duplicates (3) 
1
2
3
4
5
6
7
8
 
# DATE: 2015-02-19 UNITS: metal CONTRIBUTOR: Ray Shan, tnshan@sandia.gov CITATION: Streitz and Mintmire, Phys Rev B, 50, 11996-12003 (1994)
# Streitz-Mintmire electrostatic plus (ES+) potential (AKA charge transfer ionic potential) for Al2O3
# Edited by Ray Shan (Sandia)
# must be used with "units metal" in LAMMPS
# X (eV)		J (eV)		gamma (1/ang) 	zeta (1/ang)	Z (e)

Al 	0.000000	10.328655	0.000000	0.968438 	0.763905
O	5.484763	14.035715	0.000000	2.143957	0.000000