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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
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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2Â¥2008-06-04 20:06:00
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3Â¥2008-06-04 21:47:14
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lsl6585

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zzgyb(½ð±Ò+2,VIP+0):ллÄãµÄ²ÎÓ룬»¯Ñ§ÇøÕýÔÚ¾Ù°ìÊ®´ó¡°ÄÍ˼¡±°æÖ÷ÆÀÑ¡£¬http://emuch.net/bbs/viewthread.php?tid=845527£¬»¶Ó­ÄãȥͶƱ֧³Ö¼ÆÄ£°æ°æÖ÷£¡
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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
Convergence f ...

ÊÇÔÚLinuxϵͳÉÏÃæÅܵÄÂ𣿲»ÊÕÁ²µÄÔ­Òò¶¼ºÜ¶àÖÖ£¬Äã¿ÉÒÔ°Ñgrep "SCF D" *.logºÍegrep 'out of | SCF Done | Converged | NO | YES | exceeded' *.log | grep -v '\\\\'ÕâÁ½ÌõÃüÁîµÄ½á¹ûÌùÉÏÀ´¿´Ò»Ï£¬ÎÒÃÇ¿ÉÒÔÔÙÒ»Æð·ÖÎöһϣ¬×¢Òâ°ÑÕâÁ½ÌõÃüÁîÀïÃæµÄ*.log»»³ÉÄã×Ô¼ºµÄÊä³öÎļþµÄÃû×Ö
4Â¥2008-06-05 00:32:25
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Originally posted by lsl6585 at 2008-6-5 00:32:

ÊÇÔÚLinuxϵͳÉÏÃæÅܵÄÂ𣿲»ÊÕÁ²µÄÔ­Òò¶¼ºÜ¶àÖÖ£¬Äã¿ÉÒÔ°Ñgrep "SCF D" *.logºÍegrep 'out of | SCF Done | Converged | NO | YES | exceeded' *.log | grep -v '\\\\'ÕâÁ½ÌõÃüÁîµÄ½á¹ûÌùÉÏÀ´¿´Ò»Ï ...

ÊÇÔÚlinuxÉÏËãµÄ£¬Äã˵µÄÊÇÕâ¸öÊä³ö½á¹ûÂð¡°>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UHF) =  -1535.61536339     A.U. after  129 cycles
             Convg  =    0.2217D-03             -V/T =  2.0005
             S**2   =   0.8753
KE= 1.534828507573D+03 PE=-5.275318195379D+03 EE= 1.388544687570D+03
Annihilation of the first spin contaminant:
S**2 before annihilation     0.8753,   after     0.7529
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¡°ÎÒµÚÒ»´ÎÔÚlinuxϵͳÉÏËã
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5Â¥2008-06-05 16:33:49
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lsl6585

Òø³æ (³õÈëÎÄ̳)

¡ï ¡ï
zzgyb(½ð±Ò+2,VIP+0):ллÄãµÄ²ÎÓ룬»¯Ñ§ÇøÕýÔÚ¾Ù°ìÊ®´ó¡°ÄÍ˼¡±°æÖ÷ÆÀÑ¡£¬http://emuch.net/bbs/viewthread.php?tid=845527£¬»¶Ó­ÄãȥͶƱ֧³Ö¼ÆÄ£°æ°æÖ÷£¡
ÒýÓûØÌû:
Originally posted by ð©¶ù165 at 2008-6-5 16:33:
ÊÇÔÚlinuxÉÏËãµÄ£¬Äã˵µÄÊÇÕâ¸öÊä³ö½á¹ûÂð¡°>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UHF) =  -1535.61536339     A.U. after  129 cycles
             Convg ...

SCF²»ÊÕÁ²¿ÉÒÔÊÔһϼÓSCF=QC¹Ø¼ü´Ê
6Â¥2008-06-05 21:52:44
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7Â¥2008-06-05 22:47:05
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hairan

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î§Ë¯Ä¾³æ

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zzgyb(½ð±Ò+2,VIP+0):ллÄãµÄ²ÎÓ룬»¯Ñ§ÇøÕýÔÚ¾Ù°ìÊ®´ó¡°ÄÍ˼¡±°æÖ÷ÆÀÑ¡£¬http://emuch.net/bbs/viewthread.php?tid=845527£¬»¶Ó­ÄãȥͶƱ֧³Ö¼ÆÄ£°æ°æÖ÷£¡
ÒýÓûØÌû:
Originally posted by lsl6585 at 2008-6-5 21:52:

SCF²»ÊÕÁ²¿ÉÒÔÊÔһϼÓSCF=QC¹Ø¼ü´Ê

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lz¿ÉÒÔ³¢ÊÔʹÓÃscf=(maxcycle=80,xqc)
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8Â¥2008-06-05 23:35:32
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Originally posted by hairan at 2008-6-5 23:35:


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