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- That atom : 272 E-Eref m_perp ftot fpar fperp eigen delr npart evalf a1 ( eV ) ( eV/Ang ) ( eV/Ang**2 ) 0 K= 0 0.0120 1 1 0.6542 -0.5858 0.2911 0.0000 0.054 0 2 0.00 1 K= 1 0.2074 2 2 2.2216 -2.1115 0.6907 0.0000 0.290 1 5 0.00 ... SADDLE 1001 CONVERGED |ret 20134 |delta energy= 0.0255 |force_(tot,par,perp)= 0.0854 0.0217 0.0000 |eigenval= -3.5023 |npart= 1 |delr= 0.343 |evalf= 327 | - Configuration stored in file : sad1001 - Total energy Saddle (eV) : -4.1048037236E+03 RELAXATION ... 139 M= 5 0.0116 0 0 0.2256 0.1374 0.0000 0.0000 0.377 2 333 0.00 144 M= 10 0.0093 0 0 0.2595 0.1610 0.0000 0.0000 0.380 2 338 0.00 ... - Configuration stored in file : min1001 - Total energy Minimum (eV) : -4.1052381485E+03 MINIMUM 1001 ACCEPTED |E(fin-ini)= -0.4090 |E(fin-sad)= -0.4344 |npart= 18 |delr= 1.186 |evalf= 395 | - That atom : 744 E-Eref m_perp ftot fpar fperp eigen delr npart evalf a1 ( eV ) ( eV/Ang ) ( eV/Ang**2 ) 0 K= 0 0.0110 1 1 0.5893 -0.5266 0.2644 0.0000 0.054 0 2 0.00 1 K= 1 0.1973 2 2 2.0867 -1.9790 0.6615 0.0000 0.287 0 5 0.00 2 K= 2 0.5864 3 4 3.1487 -2.5694 1.8201 0.0000 0.579 12 10 0.00 SADDLE 1002 FAILED |ret 60132 |delta energy= 0.1470 |force_(tot,par,perp)= 0.0861 0.0179 0.0000 |eigenval= 0.1918 |npart= 20 |delr= 1.050 |evalf= 288 | ÎÒÏëʵÏÖ£¬´ÓÎļþÖÐÌáÈ¡ÕâЩÐÅÏ¢ 1¡¢Èç¹ûsaddle xxxx ÏÔʾµÄÊÇCONVERGED ÄÇô¼Ç¼Ïµ±Ç°Ô×Ó±êºÅ £¬ÀýÈ磺that atom £º 272 ²¢¼Ç¼delta energy ÀýÈ磺0.0255 2¡¢Õâ¸öÎļþÌØµãÊÇÎļþÖÐsaddle ÏÔʾµÄÊÇCONVERGED,ÏÂÃæ¾ÍÊÇ RELAXATION¹ý³Ì Òª¼Ç¼E(fin-ini) £¬E(fin-sad) ×îºóÏëÒªµÃµ½µÄÊÇÐÅÏ¢£º272 0.0255 -0.4090 -0.4344 3¡¢Èç¹û saddle ÏÔʾµÄÊÇ FAILED ÄÇô¾ÍÌø¹ý²»¼Ç¼ÈκÎÐÅÏ¢ ²»ÖªµÀÈçºÎʵÏÖ£¬ÊDz»ÊÇÔÚÔ×Ó±êºÅ´¦×öÉϱê¼Ç£¬ÔÚ¿´saddleµÄÇé¿ö£¬Èç¹ûÊÇCONVERGED £¬¾Í¼Ç¼ÐÅÏ¢¡£Èç¹û²»ÊÇÔÙÍùÏÂ×ߣ¬ÈçºÎд³É´úÂ룬»¹ÊÇûÏëºÃ£¬Ï£Íû¸ßÈËÖ¸µã£¡Ð»Ð»£¬ÎÒÖ»ÓÐÎå¸ö½ð±Ò£¬È«²¿·îÉÏ¡£ |
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