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303103263(abinitio´ú·¢): ½ð±Ò+5, ¹ÄÀø½»Á÷£¬Õý½â 2015-08-10 15:04:05
http://lammps.sandia.gov/doc/pair_sw.html
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¡°For a single-element simulation, only a single entry is required (e.g. SiSiSi). For a two-element simulation, the file must contain 8 entries (for SiSiSi, SiSiC, SiCSi, SiCC, CSiSi, CSiC, CCSi, CCC), that specify SW parameters for all permutations of the two elements interacting in three-body configurations. Thus for 3 elements, 27 entries would be required, etc.¡±

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3Â¥2015-08-10 16:27:32
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3Â¥: Originally posted by 303103263 at 2015-08-09 20:27:32
ÎÒ²»ÊÇÕâ¸öÒâ˼¡£ÒòΪSWÊǸöÈýÌåÊÆ£¬ÔÚËüµÄº¯Êý±í´ïʽÀïÓЦÒijºÍ¦Òik£¬¦ÁijºÍ¦ÁikÕâÑùµÄ²ÎÊý£¬¶ÔÓÚc-si-cÀ´Ëµ£¬jºÍk´ú±íµÄ¶¼ÊÇcÔ­×Ó£¬Òò´Ë²ÎÊý¦ÒijºÍ¦ÒikÒ»Ñù£¬¦ÁijºÍ¦ÁikÒ»Ñù£¬¶Ôc-si-oÀ´Ëµ£¬¦ÒijºÍ¦ÒikÊDz»Ò»ÑùµÄ ...

ÕâµÄÈ·ÊǸöÎÊÌ⣬²»¹ýÕâ¸öÎÊÌâ֮ǰÒѾ­ÓÐÈËÔÚlammps mailing listÀïÃæÌá³öÁË
http://lammps.sandia.gov/threads/msg16418.html

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