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calos818

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Originally posted by meinvren at 2010-06-13 07:07:21:
Èç¹ûEDIFFGֵΪÕýÊý£¬ÊÇÖ¸¸÷Ô­×ÓÉϵÄÁ¦Ö®ºÍ£»Èç¹ûΪ¸ºÊý±íʾÿ¸öÔ­×ÓÉϵÄÁ¦¡£ÄãµÄ¼ÆËãÄÜÁ¿´ïµ½ÊÕÁ²±ê×¼²¢²»´ú±íÔ­×ÓÉϵÄÁ¦Ò²´ïµ½±ê×¼¡£Èç¹ûÄã²»ÊÇÒòΪÉù×Ó¼ÆËãµÄÐèÒª£¬EDIFFG¿ÉÈ¡ÕýºÅ£¬²¢ÇÒ²»ÐèÒª¶àô¸ßµÄ¾«¶È,1E ...

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11Â¥2010-06-14 13:24:07
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meinvren

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calos818(½ð±Ò+1): 2010-06-15 18:36:22
zzy870720z(½ð±Ò+1):лл 2010-06-16 18:55:35
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12Â¥2010-06-15 18:09:03
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calos818

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Originally posted by meinvren at 2010-06-15 18:09:03:


If you just want forces on every atom less then 0.01eV/A, you should use EDIFFG = -0.01. positive EDIFFG says the sum over all atoms.

ÇëÎʵ±EDIFFG=-0.01ÊÇ£¬   EDIIFFÓ¦¸ÃÉèÖÃΪ¶àÉÙÖµ£¿£¿Õâ¸öÒ»Ö±ºÜ¾À½á£¬Ð»Ð»Äú
13Â¥2010-06-15 18:36:17
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meinvren

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zzy870720z(½ð±Ò+1):¸Ðл½»Á÷ 2010-06-16 18:54:21
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14Â¥2010-06-16 03:32:04
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calos818

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Originally posted by meinvren at 2010-06-16 03:32:04:


EDIIFFËæÄ㣬¶ÔÓÚ×ÔÇ¢¼ÆË㣬һ°ãÊÇ1E-07µ½1E-05£¬EDIFFG¿ÉÒÔĬÈÏ¡£Èç¹ûÊÇÓÉÓÚphononÐèÒªµÄforce¼ÆË㣬ÎÒͨ³£ÊÇ:

EDIIFF=1E-07
EDIIFFG=-1E-06

ÎÒÊÇ×ö½á¹¹ÓÅ»¯£¬1E-07ÊDz»ÊǺܾ«È·ÁË£¬ÎÒ¿´Ñ§³¤ËûÃÇÓÃ1E-4£¬²»ÖªÐв»ÐÐ
15Â¥2010-06-16 07:39:28
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cenwanglai

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16Â¥2010-06-16 20:49:19
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bingmou

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zzy870720z(½ð±Ò+1):ллָµ¼ 2010-06-17 08:17:21
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Originally posted by meinvren at 2010-06-13 07:07:21:
Èç¹ûEDIFFGֵΪÕýÊý£¬ÊÇÖ¸¸÷Ô­×ÓÉϵÄÁ¦Ö®ºÍ£»Èç¹ûΪ¸ºÊý±íʾÿ¸öÔ­×ÓÉϵÄÁ¦¡£ÄãµÄ¼ÆËãÄÜÁ¿´ïµ½ÊÕÁ²±ê×¼²¢²»´ú±íÔ­×ÓÉϵÄÁ¦Ò²´ïµ½±ê×¼¡£Èç¹ûÄã²»ÊÇÒòΪÉù×Ó¼ÆËãµÄÐèÒª£¬EDIFFG¿ÉÈ¡ÕýºÅ£¬²¢ÇÒ²»ÐèÒª¶àô¸ßµÄ¾«¶È,1E ...

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17Â¥2010-06-16 21:00:38
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calos818

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Originally posted by bingmou at 2010-06-16 21:00:38:


ΪÕýÊýµÄʱºòÓ¦¸ÃÊÇÄÜÁ¿°É£¬²»ÊǸ÷Ô­×ÓµÄÁ¦Ö®ºÍ

Êǵģ¬manualÉÏ˵µÄÊÇ×Ü×ÔÓÉÄÜÁ¿µÄÊÕÁ²Åоݣ¬ÇëÎÊEDIFFÓëEDIFFGÖ®¼äÊÇ·ñÒ»¶¨ÒªÂú×ãÄÇÖÖ¹ØÏµ£¬ÎÒÔÚÓÃEDIFF EDIFFG ·Ö±ðΪ1E-4 ,-0.01ºÍ1E-5.-0.01ʱ£¬Ç°ÕßÓеĽṹ³öÏÖÎÊÌ⣬¸ÄΪºóÕßÈ´ÄÜÍê³ÉÓÅ»¯£¬ÇëÎÊÊÇɶ»ØÊ£¬Ð»Ð»
18Â¥2010-06-17 07:33:20
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bingmou

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zzy870720z(½ð±Ò+1):¸Ðлָµã 2010-06-17 18:18:17
calos818(½ð±Ò+1): 2010-06-17 19:47:00
ÒýÓûØÌû:
Originally posted by calos818 at 2010-06-17 07:33:20:

Êǵģ¬manualÉÏ˵µÄÊÇ×Ü×ÔÓÉÄÜÁ¿µÄÊÕÁ²Åоݣ¬ÇëÎÊEDIFFÓëEDIFFGÖ®¼äÊÇ·ñÒ»¶¨ÒªÂú×ãÄÇÖÖ¹ØÏµ£¬ÎÒÔÚÓÃEDIFF EDIFFG ·Ö±ðΪ1E-4 ,-0.01ºÍ1E-5.-0.01ʱ£¬Ç°ÕßÓеĽṹ³öÏÖÎÊÌ⣬¸ÄΪºóÕßÈ´ÄÜÍê³ÉÓÅ»¯£¬ÇëÎÊÊÇɶ»ØÊ ...

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19Â¥2010-06-17 15:34:34
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fyuewen

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600796Â¥: Originally posted by meinvren at 2010-06-13 07:07:21
Èç¹ûEDIFFGֵΪÕýÊý£¬ÊÇÖ¸¸÷Ô­×ÓÉϵÄÁ¦Ö®ºÍ£»Èç¹ûΪ¸ºÊý±íʾÿ¸öÔ­×ÓÉϵÄÁ¦¡£ÄãµÄ¼ÆËãÄÜÁ¿´ïµ½ÊÕÁ²±ê×¼²¢²»´ú±íÔ­×ÓÉϵÄÁ¦Ò²´ïµ½±ê×¼¡£Èç¹ûÄã²»ÊÇÒòΪÉù×Ó¼ÆËãµÄÐèÒª£¬EDIFFG¿ÉÈ¡ÕýºÅ£¬²¢ÇÒ²»ÐèÒª¶àô¸ßµÄ¾«¶È,1E-3 ...

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Physicsloveukulele!Aloha!
20Â¥2012-07-23 20:03:20
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