²é¿´: 2962  |  »Ø¸´: 14

haowenping

ľ³æ (ÖøÃûдÊÖ)


[½»Á÷] ¡¾ÇóÖú¡¿ÕâÖÖÇé¿öÏÂINCARÖеÄEDIFFºÍEDIFFGÓ¦¸ÃÔõôÉèÖã¿

The optimal atomic positions are determined until the magnitude of the forces acting on all atoms is less than 0.001 eV  *£¨°£µÄ-1´Î·½£©(which converges the total energy within 0.01 meV).
ÏñÕâÖÖÇé¿öÏ£¬EDIFFºÍEDIFFGµÄ²ÎÊýÔõôÉèÖÃÄØ£¿Ð»Ð»¸÷λ´óϺ£¡
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

VASP

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fanchen021

Ìú¸Ëľ³æ (ÕýʽдÊÖ)


¡ï ¡ï
haowenping(½ð±Ò+2):лл²ÎÓë
haowenping(½ð±Ò+1): ллÁË£¡ 2011-03-16 15:45:26
zzy870720z(½ð±Ò+1): ллÌṩ 2011-03-16 17:12:56
haowenping(½ð±Ò+2): лл£¡ 2011-03-17 09:22:34
EDIFFG = -0.001
EDIFF = 1E-6 £¨½ö¹©²Î¿¼£©
2Â¥2011-03-16 15:16:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

haowenping

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by fanchen021 at 2011-03-16 15:16:31:
EDIFFG = -0.001
EDIFF = 1E-6 £¨½ö¹©²Î¿¼£©

Äã×Ô¼ºÒ²²»ÊǺÜÈ·¶¨°¡£¡Ï£Íû»¹ÓÐÈËÄܹ»¸øµã½¨Ò飬лл£¡
3Â¥2011-03-17 09:22:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lono75

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


¡ï ¡ï
haowenping(½ð±Ò+2):лл²ÎÓë
zzy870720z(½ð±Ò+1): ¹ÄÀø½»Á÷ 2011-03-17 09:44:48
EDIFF=1E-5
EDIFFG=-1E-3
4Â¥2011-03-17 09:35:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

º£Íå

Í­³æ (³õÈëÎÄ̳)


¸öÈËÒâ¼û

¡ï ¡ï
haowenping(½ð±Ò+2):лл²ÎÓë
zzy870720z(½ð±Ò+1): лл½¨Òé 2011-03-17 13:49:49
ÒýÓûØÌû:
Originally posted by lono75 at 2011-03-17 09:35:31:
EDIFF=1E-5
EDIFFG=-1E-3

Ó¦¸Ã¿´×Ô¼º¾«¶ÈÒªÇó¶ø¶¨£¬²»ÒªÌ«´ó¾ÍÐÐ
6Â¥2011-03-17 10:30:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
haowenping(½ð±Ò+2):лл²ÎÓë
EDIFFG = -0.01
EDIFF = 1E-4
¶ÔÓÚ´ó¶àÊýÌåϵ¶¼¿ÉÒÔÁË¡£
7Â¥2011-03-17 11:26:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
zzy870720z(½ð±Ò+1): ллÌáʾ 2011-03-17 13:50:09
haowenping(½ð±Ò+2): ºÜ¸Ð¼¤£¡ 2011-03-17 18:11:23
ÒýÓûØÌû:
Originally posted by haowenping at 2011-03-16 14:59:05:
The optimal atomic positions are determined until the magnitude of the forces acting on all atoms is less than 0.001 eV  *£¨°£µÄ-1´Î·½£©(which converges the total energy within 0.01 meV).
ÏñÕâÖÖÇé ...

Èç¹ûÊÇÏë´ïµ½Õâ¾ä»°Ëù˵µÄ¾«¶ÈµÄ»°£¬ÐèÒª£º
EDIFFG = -0.001
EDIFF = 1E-6
²»¹ýÒ»°ã²»ÐèÒªÕâô¸ßµÄ¾«¶È
8Â¥2011-03-17 11:28:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

haowenping

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by uuv2010 at 2011-03-17 11:28:09:
Èç¹ûÊÇÏë´ïµ½Õâ¾ä»°Ëù˵µÄ¾«¶ÈµÄ»°£¬ÐèÒª£º
EDIFFG = -0.001
EDIFF = 1E-6
²»¹ýÒ»°ã²»ÐèÒªÕâô¸ßµÄ¾«¶È

¶Ô£¬ÎÒ˵µÄ¾ÍÊÇÒª´ïµ½Õâ¾ä»°µÄ¾«¶È£¬ÄÇôÊDz»ÊǾÍÊÇÏñÄã˵µÄÕâôÉèÖã¿
9Â¥2011-03-17 18:11:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
haowenping(½ð±Ò+5): ллÀ²£¡´ó¼Ò¶¼ºÜÈÈÐÄ£¡ 2011-03-21 08:23:08
ÒýÓûØÌû:
Originally posted by haowenping at 2011-03-17 18:11:07:
¶Ô£¬ÎÒ˵µÄ¾ÍÊÇÒª´ïµ½Õâ¾ä»°µÄ¾«¶È£¬ÄÇôÊDz»ÊǾÍÊÇÏñÄã˵µÄÕâôÉèÖã¿

ÊÇ£¬ºÇºÇ
10Â¥2011-03-20 16:18:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

nll1988

гæ (СÓÐÃûÆø)


¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
mazuju028(½ð±Ò+1): ллÌáʾ¡£ 2011-03-27 22:14:28
Æäʵ²î±ðºÜС£¬ÓÃ
                    EDIFF=1E-5
                    EDIFFG=1E-3¾Í¿ÉÒÔ´ïµ½ÒªÇóµÄ¾«¶È

ÔÙСûÓбØÒª£¬Èç¹ûÊǼÆËãµ¥¸öÔ­×ÓµÄÄÜÁ¿£¬¿ÉÒÔÉèÖõÄСһЩ
11Â¥2011-03-27 16:43:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

haowenping

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by nll1988 at 2011-03-27 16:43:46:
Æäʵ²î±ðºÜС£¬ÓÃ
                    EDIFF=1E-5
                    EDIFFG=1E-3¾Í¿ÉÒÔ´ïµ½ÒªÇóµÄ¾«¶È

ÔÙСûÓбØÒª£¬Èç¹ûÊǼÆËãµ¥¸öÔ­×ÓµÄÄÜÁ¿£¬¿ÉÒÔÉèÖõÄСһЩ

ллÄãÁË£¡¹þ¹þ
12Â¥2011-03-28 22:19:19
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

howberg

½ð³æ (ÕýʽдÊÖ)


¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
sunyang1988(½ð±Ò+1): лл½»Á÷ 2011-03-29 00:17:00
ÄÇÁ½¸ö¶«Î÷µÄÒâÒåÄã¸ãÇå³þûÓУ¿¸ãÇå³þÁË£¬×Ô¼º×öÒ»¸öÅãÁÐ×éºÏ£¡¼¸Ï¾ÍÓ¦¸ÃÄÜÊÔ̽µÄ¶«Î÷°É£¬ÎÒ²»È·¶¨£¡
13Â¥2011-03-28 22:47:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hhayy

гæ (³õÈëÎÄ̳)


¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by haowenping at 2011-03-16 14:59:05:
The optimal atomic positions are determined until the magnitude of the forces acting on all atoms is less than 0.001 eV  *£¨°£µÄ-1´Î·½£©(which converges the total energy within 0.01 meV).
ÏñÕâÖÖÇé ...

Ôõô¿´³ö  EDIFF = 1E-6 ÄØ£¿
14Â¥2011-03-29 10:31:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

haowenping

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by hhayy at 2011-03-29 10:31:48:
Ôõô¿´³ö  EDIFF = 1E-6 ÄØ£¿

Õâ¸öÎÒÒ²»¹ÊDz»´ó»á£¬¹þ¹þ£¬ËùÒԾͳöÀ´ÎÊÎÊ´ó¼ÒÁË£¡
15Â¥2011-03-30 10:50:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¼òµ¥»Ø¸´
19865Â¥
2011-03-17 09:52   »Ø¸´  
haowenping(½ð±Ò+2):лл²ÎÓë
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ haowenping µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +5 chengyan1220 2026-08-23 5/250 2026-08-24 23:28 by ÎÒ4´ó°×²Ë
[»ù½ðÉêÇë] Èç¹û´Ë¿ÌÄãÕýÔÚΪ¹ú»ù¸Ðµ½½¹ÂÇ£¬²»·ÁÀ´ÌýÌýÕâÊס¶»ù½ðÖ®Íâ¡· +7 scalable 2026-08-24 7/350 2026-08-24 23:01 by anata1209
[»ù½ðÉêÇë] ûÓÐÈκÎÏûÏ¢-ÊDz»ÊǾÍÁ¹ÁË +7 ͼÀ²Í¼À² 2026-08-24 8/400 2026-08-24 22:00 by maomao_da
[»ù½ðÉêÇë] ÈËÆø²»ÐÐÁË +10 fansofjerry 2026-08-21 10/500 2026-08-24 21:03 by zhanghaozhu
[»ù½ðÉêÇë] ÄÜ·ñÍ˳ö²ÎÓëµÄÃæÉÏÏîÄ¿½â³ýÏÞÏî +21 koalala 2026-08-24 24/1200 2026-08-24 19:25 by ¼ÒÓëÔ¶·½
[»ù½ðÉêÇë] 2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË +17 ÑòÑü°å 2026-08-21 19/950 2026-08-24 16:52 by iaeyuan
[»ù½ðÉêÇë] ½¨Òé»ù½ð·¢²¼Ìáǰ¸ø³öÃ÷È·µÄʱ¼äµã +13 kulium 2026-08-21 16/800 2026-08-24 16:27 by superceng
[»ù½ðÉêÇë] ½ñÈÕ²»·Å°ñ£¿Íø´«¹ú×ÔȻԤ¼Æ 8 Ô 27 Èտɲé½á¹û +17 ҽѧÀÏÄк¢ 2026-08-20 21/1050 2026-08-24 14:21 by refreshing11
[»ù½ðÉêÇë] ·¶½øÖоÙÒ»ÎĵÄÖÐÐÄ˼Ïë +6 Ñ׻ƹóëÐ 2026-08-22 7/350 2026-08-24 11:58 by 6543yes
[»ù½ðÉêÇë] ÅóÓÑȦ¿´µ½µÄ +7 wangzilk 2026-08-18 9/450 2026-08-24 10:50 by cmrandy
[»ù½ðÉêÇë] ÈÃÎÒÖÐÒ»¸öÃæÉϰɣ¡ +13 ´óƼ1987 2026-08-20 16/800 2026-08-24 10:23 by ̫ɵÁË
[»ù½ðÉêÇë] ·Å°ñǰµÄ²»µ­¶¨ 20+4 snowwithsea 2026-08-19 17/850 2026-08-24 10:20 by echo8914667
[»ù½ðÉêÇë] ¿ÆÑй¶ùÌ«ÄÑÁË +18 ÎÒ4´ó°×²Ë 2026-08-20 19/950 2026-08-24 09:47 by ¿­¶÷¹ãÊ¢´ß»¯·ÖÎ
[»ù½ðÉêÇë] ʲôʱºò¿ª½±£¿ +10 CrisMessi 2026-08-18 11/550 2026-08-24 06:50 by ¿ªÐĵÄСʨ×Ó
[»ù½ðÉêÇë] 2026ÄêµÄ¹ú¼ÒÉç¿Æ»ù½ðÏîĿͨѶÆÀÉóµÄйæÔòÓëж¯Ïò¡¢ÐÂÌôÕ½ +4 process2012 2026-08-23 5/250 2026-08-23 19:58 by jurkat.1640
[»ù½ðÉêÇë] ¿´À´½ñÌì²»»á·Å°ñÁË£¿ +8 chengyan1220 2026-08-21 11/550 2026-08-21 17:52 by dcqxinyang
[»ù½ðÉêÇë] Ó¦¸ÃÊÇÏÂÖÜÈý26ÈÕ¹«²¼Á˰ɣ¿ +4 ¹þ¹þ¸ò£¿ 2026-08-21 4/200 2026-08-21 10:58 by Vivilian
[»ù½ðÉêÇë] ½ñÌì·Å°ñûϷÁ衃 +9 yuleib84 2026-08-19 11/550 2026-08-21 10:06 by gltch
[»ù½ðÉêÇë] ÖØÒªÏûÏ¢£¬ÖÐÎçϵͳÔÚά»¤ +11 yuleib84 2026-08-18 12/600 2026-08-20 11:09 by xskun
[»ù½ðÉêÇë] ½ñÌìά»¤ÏµÍ³Î¬»¤ ×£ËùÓÐÈË ¸ßÖÐ +8 gjjjzhong 2026-08-18 9/450 2026-08-18 13:01 by ¼ÒÓëÔ¶·½
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û