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ÎÒÊÇÓÃamberÈ¥Çóijµ°°×µÄrespµçºÉ£¬²¢Ïëת»»³ÉacÎļþ£¬µ«Óöµ½ÁËÈçÏÂÎÊÌâ¡£ÇëÄú°ïæ¿´¿´¡£ For atom[1]:Fe1, the best APS is not zero, exit Warning: the assigned bond types may be wrong, please : (1) double check the structure (the connectivity) and/or (2) adjust atom valence penalty parameters in APS.DAT, and/or (3) increase MAXVASTATE in define.h and recompile bondtype.C (4) increase PSCUTOFF in define.h and recompile bondtype.C Be cautious, use a large value of PSCUTOFF (>10) will significantly increase the computer time ÇëÎÊÈçºÎ½â¶Á£¿×îºÃÏêϸЩ~~~ thanks~ |
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