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[ÇóÖú] ÔõôʹÓÃpair_style hybridÒÔ¼°ÔõôÕýȷʹÓÃEAMÊÆÄÜ£¿ ÒÑÓÐ1È˲ÎÓë

ÎÒÏëʹÓÃpair_style hybridÀ´Ê¹ÓÃEAMÊÆÄÜ£¬´úÂëÈçÏ£¬µ«ÊÇÄ£ÄâµÃµ½µÄ½á¹ûÊÇË®ºÐ×ÓÖеÄÍ­¿ÅÁ£ÍêÈ«·¢É¢³ÉÒ»¸ö¸öÔ­×ÓÁË£¬Ò²¾ÍÊÇ˵CuÓëCuÖ®¼äµÄÁ¦Ð¡ÓÚOÓëCuÖ®¼äµÄ×÷ÓÃÁ¦£¬µ¼ÖÂÕâÑùµÄ½á¹û£¬µ«ÊÇEAMÊÆÄܲ»ÊǸü׼ȷô£¬²»Ó¦¸Ã³öÏÖÕâ¸öÎÊÌâ°¡£¬ËùÒÔÎÒ»³ÒÉÊÇÕâ¸ö´úÂëµÄÎÊÌ⣬ÓÐûÓдóÉñÖ¸µ¼Ï£¿

pair_style        hybrid lj/cut/coul/long 9 lj/cut 9 eam     
kspace_style    pppm 1.0e-5
pair_modify     tail yes

#interaction destruction
pair_coeff        1 1 lj/cut/coul/long 0.1553 3.166
pair_coeff        1 2 lj/cut/coul/long 0.0000 0.0000
pair_coeff        1 3 lj/cut 1.211 2.752
pair_coeff        2 2 lj/cut/coul/long 0.0000 0.0000
pair_coeff        2 3 lj/cut 0 0
pair_coeff        3 3 eam Cu_u3.eam
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cl1994861

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2Â¥: Originally posted by lx_PICO at 2017-11-22 10:09:06
pair_coeff        * * eam Cu_u3.eam NULL NULL Cu

ÄúºÃ£¬ÎÒ¸Õ¸ÕÊÔÁËһϣ¬³öÏÖÕâÑùµÄerror£ºERROR: Incorrect args for pair coefficients (../pair_eam.cpp:359)£¬Äܲ»ÄÜÏêϸ˵һÏÂÕâ¸öÔõôÓÃ
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pair_coeff        * * eam Cu_u3.eam NULL NULL Cu

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2Â¥2017-11-22 10:09:06
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lx_PICO

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3Â¥: Originally posted by cl1994861 at 2017-11-22 10:55:40
ÄúºÃ£¬ÎÒ¸Õ¸ÕÊÔÁËһϣ¬³öÏÖÕâÑùµÄerror£ºERROR: Incorrect args for pair coefficients (../pair_eam.cpp:359)£¬Äܲ»ÄÜÏêϸ˵һÏÂÕâ¸öÔõôÓÃ...

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4Â¥2017-11-22 15:12:51
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cl1994861

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ÒýÓûØÌû:
4Â¥: Originally posted by lx_PICO at 2017-11-22 15:12:51
ÎÒ´íÁË£¬Õâ¸ö´¿µÄEAMÊÆ»¹ÊÇÄãÔ­À´ÄÇÑùд²Å¶Ô¡£Äã¿ÉÒÔÓÃpair_write°ÑÊÆÄÜд³öÀ´¿´¿´¶Ô²»¶Ô¡£...

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5Â¥2017-11-22 18:15:34
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