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6Â¥: Originally posted by zzy870720z at 2011-08-06 08:30:50:
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ÐÞ¸ÄÊÕÁ²±ê×¼³ýÁËcalculation¡ª¡ªsetup¡ª¡ªmore..ÄÇÀïÉèÖÃÍ⣬»¹ÐèÒªÔÚÄÄÀïÐÞ¸ÄÂð£¿ÎÒÊÔ×ŰÑMax.iterationsÐ޸ijÉÁË300£¬ÓÉÓÚҲûÓÐʲôȷÈϵİ´Å¥£¬Í˳öÀ´ÓÖ½øÈ¥£¬ÈÔÈ»ÏÔʾΪ300£¬È»ºó¾Í½øÐмÆËãÁË£¬µ«ÊÇÊä³öÀ´µÄ»¹ÊÇMax.iterationsΪ50£¬ÄѵÀ»¹ÒªÐÞ¸ÄÆäËûµØ·½£¿Çó½âÊͰ¡£¡£¡
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11Â¥2011-08-07 11:28:01
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6Â¥: Originally posted by zzy870720z at 2011-08-06 08:30:50:
scf²»ÊÕÁ²£¬Ôö¼Óscf²½Êý»òÕß½µµÍ¾«¶È

Ôö¼Óscf²½ÊýÎÒÒѾ­½â¾öÁË£¬µ«ÊÇ»¹ÊDz»ÊÕÁ²£¬¿´ÆðÀ´ÓеãÂ鷳Ŷ£¬ÎÒ¶¼¼Óµ½300²½ÁË£¬ÓÐûÓÐ×î´óÏÞÖÆ°¡£¬ÎÒÊdzõѧÕߣ¬Ï£Íû²»Áߴͽ̣º

Ef         -684.608750Ha        -0.8079836Ha      2.06E-01    81.7m    298
Ef         -684.598234Ha        -0.7974680Ha      8.30E-02    82.0m    299
Ef         -684.605202Ha        -0.8044355Ha      1.91E-01    82.3m    300
Error: SCF iterations not converged in  300 iterations
DELTE =  -5.000000000000000E-003

Message: SCF not converging. Choose larger smearing value in DMol3 SCF panel
or modify/delete "Occupation  Thermal" in the input file.
You may also need to change spin or use symmetry.
Resubmit DMol3.
Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_dmol successful
Message: License checkin of MS_dsolid successful
Checked out license feature: MS_dmol_MP [for msi] (1 copy)

Checked out license feature: MS_dsolid_MP [for msi] (1 copy)




DMol3.pl message: DMol3 job finished in 1 hr 22 min 21 sec.
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12Â¥2011-08-07 20:43:03
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zzy870720z

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franch(½ð±Ò+2): лл»ØÌû½»Á÷ 2011-08-08 12:25:08
ÒýÓûØÌû:
12Â¥: Originally posted by Á¿»¯ÐÂÊÖ at 2011-08-07 20:43:03:
Ôö¼Óscf²½ÊýÎÒÒѾ­½â¾öÁË£¬µ«ÊÇ»¹ÊDz»ÊÕÁ²£¬¿´ÆðÀ´ÓеãÂ鷳Ŷ£¬ÎÒ¶¼¼Óµ½300²½ÁË£¬ÓÐûÓÐ×î´óÏÞÖÆ°¡£¬ÎÒÊdzõѧÕߣ¬Ï£Íû²»Áߴͽ̣º

Ef         -684.608750Ha        -0.8079836Ha      2.06E-01    81.7m    2 ...

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13Â¥2011-08-08 09:30:47
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Joannaouc

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franch(½ð±Ò+2): лл»ØÌû½»Á÷ 2011-08-08 17:04:19
ÒýÓûØÌû:
13Â¥: Originally posted by zzy870720z at 2011-08-08 11:30:47:
¿ÉÄÜÊÇÄã³õʼ½á¹¹²»ºÃ»òÕßÊÕÁ²¾«¶ÈÌ«¸ß£¬ÊÕÁ²¾«¶È½µµÍÊÔÊÔ

»òÕß½¨ÒéLZ¼ÓDIISºÍsmearing
14Â¥2011-08-08 15:11:29
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Á¿»¯ÐÂÊÖ

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14Â¥: Originally posted by Joannaouc at 2011-08-08 15:11:29:
»òÕß½¨ÒéLZ¼ÓDIISºÍsmearing

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