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  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
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examples/streitz/AlO.streitz
 
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# DATE: 2015-02-19 CONTRIBUTOR: Ray Shan, tnshan@sandia.gov CITATION: Streitz and Mintmire, Phys Rev B, 50, 11996-12003 (1994)
 
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# Streitz-Mintmire electrostatic plus (ES+) potential (AKA charge transfer ionic potential) for Al2O3
 
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# Edited by Ray Shan (Sandia)
 
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# must be used with "units metal" in LAMMPS
 
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# X (eV)                J (eV)          gamma (1/ang)   zeta (1/ang)    Z (e)
 
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Al      0.000000        10.328655       0.000000        0.968438        0.763905
 
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O       5.484763        14.035715       0.000000        2.143957        0.000000