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Convergence failure -- run terminated.
Error termination via Lnk1e in /home/g03/g03/l502.exe at Wed Jun  4 10:39:13 2008.
Job cpu time:  0 days  0 hours 29 minutes 43.7 seconds.
File lengths (MBytes):  RWF=     48 Int=      0 D2E=      0 Chk=      9 Scr=      1
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Originally posted by ð©¶ù165 at 2008-6-4 10:25:
ÎÒ¿ªÊ¼ÓõÄDFTËãµÄ£¬½á¹ûºÜºÃ£¬Õý³£½áÊø£¬µ«ÊǸոÕÓÃMP2Ë㣬ȴ²»ÊÕÁ²£¬½á¹ûÊÇÕâÑùµÄ£ºAnnihilation of the first spin contaminant:
S**2 before annihilation     0.8753,   after     0.7529
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