| ²é¿´: 7336 | »Ø¸´: 16 | |||
[½»Á÷]
NEB¼ÆËãÀ©É¢Â·¾¶µÄÁ¦ÊÕÁ²¾«¶ÈÉèÖÃÎÊÌâ
|
|||
|
¸÷λ´óÏÀÃÇ£º ´ó¼ÒºÃ£¡ ÎÒÓÃNEBµÄC-NEB¼ÆËãÀ©É¢Â·¾¶£¬¿ªÊ¼µÄʱºòÊÕÁ²¾«¶È½ÏС,EDIFF=1E-4; ¶øÁ¦ÊÕÁ²¾«¶ÈEDIFFFG=-0.5; È»ºó°ÑÀ©É¢Â·¾¶Ëã³öÀ´£¬ÏÔÊ¾ÊÆÀݸ߶ȴﵽÁË1.3eV£¬µ«ÊÇÎÒ¸öÈ˾õµÃÕâ¸ö¾«¶ÈÓеãµÍÁË£¬ÒòΪÎҵijõĩ̬³ÚÔ¥µÄʱºò¶¼ÊDzÉÓÃEDIFF=1E-6; EDIFFG=-0.01; ¡£ ËùÒÔΪÁËÌá¸ß¾«¶È£¬ÔËÐнű¾vfin.pl ,°ÑËùÓеÄCONTCAR ¿½±´ÎªPOSCAR£¬ÉèÖÃEDIFFG=1E-5; EDIFFG=-0.1; ½á¹ûÅÜÁ˼¸Ì죬Àë×Ó²½ÒѾÓÐÁË100¶à²½ÁË£¬¿ÉÊÇ»¹ÊDz»ÊÕÁ²£¬È»ºó²é¿´Ò»ÏÂÀ©É¢Â·¾¶£¬·¢ÏÖÀ©É¢Â·¾¶¶¼±äÁ˰¡£¬ÊÆÀÝÒ²ÓÐ60eVÁË£¬ÕâÊÇÔõô»ØÊ°¡£¬ÊDz»ÊÇÓÐÎÊÌâÄØ£¿Òª²»Òªkill,ÖØÐÂͶÈÎÎñÄØ£¿Çó¸ßÈËÖ¸µãÃÔ½ò~ÎÒÕâ¸öµÍ¾«¶ÈµÄ¿ÉÐÐÂ𣿴ó¼ÒÔÚËãµÄʱºò£¬ÔõôÉèÖÃÕâ¸ö¾«¶ÈµÎ£¿ |
» ²ÂÄãϲ»¶
295Çóµ÷¼Á¡£Ò»Ö¾Ô¸±¨¿¼Ö£ÖÝ´óѧ»¯Ñ§¹¤ÒÕѧ˶£¬×Ü·Ö295·Ö
ÒѾÓÐ4È˻ظ´
289Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
½ËÕʡũ¿ÆÔºÕе÷¼Á1Ãû
ÒѾÓÐ4È˻ظ´
290·Ö²ÄÁϹ¤³Ì085601Çóµ÷¼Á Êý¶þÓ¢Ò»
ÒѾÓÐ3È˻ظ´
0856µ÷¼Á
ÒѾÓÐ7È˻ظ´
»¯¹¤×¨Ë¶348£¬Ò»Ö¾Ô¸985Çóµ÷¼Á
ÒѾÓÐ9È˻ظ´
0856»¯¹¤×¨Ë¶Çóµ÷¼Á
ÒѾÓÐ14È˻ظ´
282Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
³ÏÕÐũҵ²©Ê¿
ÒѾÓÐ3È˻ظ´
²ÄÁÏѧ˶318Çóµ÷¼Á
ÒѾÓÐ9È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
NEB¼ÆËã¹ý¶É̬ºÍ·´Ó¦Â·¾¶
ÒѾÓÐ9È˻ظ´
¼ÆËãneb³ö´í£¬Çë¸ßÊÖ°ïæ¿´¿´
ÒѾÓÐ27È˻ظ´
ÐÂÊÖÇë½ÌÓÃNEB·½·¨¼ÆËãenergy barrier.
ÒѾÓÐ15È˻ظ´
CI-neb ÊÕÁ²ÎÊÌâÇó½Ì
ÒѾÓÐ15È˻ظ´
°ïÎÒ¿´¿´ NEBµÄINCAR POSCAR Ϊʲô×ܵô£¿
ÒѾÓÐ14È˻ظ´
cl-neb½á¹û²»ÊÕÁ²
ÒѾÓÐ19È˻ظ´
NEB¹ý¶É̬ËÑË÷Óöµ½µÄÎÊÌâ
ÒѾÓÐ33È˻ظ´
NEB¼ÆËãµÄµÄÊÕÁ²ÎÊÌâ
ÒѾÓÐ6È˻ظ´
¡¾ÎÄÏ×ѧϰ¡¿JACSÉÏһƪ´¿DFT¼ÆËãµÄÎÄÏ×£º CI-NEB¼ÆË㣬Leuwdin²¼¾Ö·ÖÎö£¬Ì¬ÃܶȷÖÎö
ÒѾÓÐ30È˻ظ´
¡¾ÆäËû¡¿vasp neb ¼ÆËãÌÖÂÛ
ÒѾÓÐ20È˻ظ´
¡¾ÇóÖú³É¹¦¡¿ÔõôÑùÌá¸ßNEB¼ÆËãËÙ¶È?
ÒѾÓÐ19È˻ظ´
¡¾ÇóÖú½áÊø¡¿½á¹¹ÓÅ»¯µÄʱºòÈçºÎÌá¸ßÁ¦µÄÊÕÁ²¾«¶È£¿
ÒѾÓÐ10È˻ظ´
» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:
Chemosensors ÆÚ¿¯Special Issue Ô¼¸å
+2/90
Çൺ¿Æ¼¼´óѧJIEQINGÍŶÓÕÐÊÕ²ÄÁÏ¿ÆÑ§¡¢»¯Ñ§»¯¹¤Ïà¹ØÁìÓòµÄ˶/²©Ñо¿ÉúÊýÃû
+1/88
±±¾©ÐÅÏ¢¿Æ¼¼´óѧÁªºÏÇ廪´óѧij¹ú¼ÒÖØµãʵÑéÊÒ£¬ÁªºÏÅàÑøË¶Éú¡¢²©Éú£¬²¢³¤ÆÚÕв©Ê¿ºó
+1/88
´óÀí´óѧ²©Ê¿Ñо¿ÉúÕÐÉú
+1/61
¹þ¹¤´óÖ£ÖÝÑо¿Ôº²éÕý±¦Ñо¿Ô±ÕÐÊÕ²©Ê¿Éú¼ÓÃË
+1/43
Î÷°²¹¤Òµ´óѧÅÓ½ÌÊÚ¿ÎÌâ×éÕÐÊÕÉêÇ뿼ºËÖÆ 2026¼¶Ñ§Êõ²©Ê¿Éú£¨µç×Ó/²ÄÁÏ/ÎïÀí/»¯Ñ§µÈ£©
+1/38
look 26½ì || ¼ÆËã»ú¡¢µç×ÓÐÅÏ¢Àà¡¢µç¿Æ¡¢¿ØÖÆ¡¢Í¨ÐÅ¿¼ÑÐT jÐÅÏ¢´¼£º1o33 7747 o3
+1/20
³¤½´óѧũѧԺ 2026 ˶ʿÕÐÉú
+1/16
look 26½ì || ¼ÆËã»ú¡¢µç×ÓÐÅÏ¢Àà¡¢µç¿Æ¡¢¿ØÖÆ¡¢Í¨ÐÅ¿¼ÑÐT jÐÅÏ¢´¼£º1o33 7747 o3
+1/16
¡¾¼ÓÄô󿨶û¶Ù´óѧ¡¿Õв©Ê¿Éú¡¾ÐÄÀíѧÈ˹¤ÖÇÄÜ¡¿
+1/15
¼ªÁÖ´óѧÕÅÔ½ÌνÌÊÚÍŶӳ¤ÆÚÕÐÊÕ²©Ê¿ºó¡¢2026ÄêÈëѧ²©Ê¿Ñо¿ÉúºÍ¿ÆÑÐÖúÀí
+1/14
µç×ӿƼ¼´óѧ²ÄÁÏѧԺSFT´´ÐÂÖÐÐÄÕÐÊÕ2026Ä격ʿÉú¼°¿ÆÑÐÖúÀí
+1/13
ÖÐÄÏÁÖÒµ¿Æ¼¼´óѧÉúÎïÖÊÂÌɫת»¯Ó빦ÄܲÄÁÏ¿ÎÌâ×éÏÖÕÐÊÕ2026ÄêÇï¼¾Èëѧ²©Ê¿Ñо¿Éú
+1/9
Î÷°²µç×Ó¿ÆÑ§´óѧº¼ÖÝÑо¿ÔºÁõÀöÏã½ÌÊÚÕÐÊÕÖÇÄܶàģ̬´«¸ÐÆ÷ºÍ΢ÐÍ´¢ÄÜÆ÷¼þ·½Ïò²©Ê¿
+1/8
»·¾³Î¢ÉúÎïÓëÎÛȾ¿ØÖÆÑо¿ËùÕÐÊÕ2026Äê˶ʿÑо¿Éú
+1/8
ÉîÛÚÀí¹¤´óѧÁõöοÎÌâ×é¸ßнÕÐÆ¸²©Ê¿ºó
+1/7
look 26½ì¼ÆËã»ú¡¢µç×ÓÐÅÏ¢Àà¡¢µç¿Æ¡¢¿ØÖÆ¡¢Í¨ÐÅ¿¼ÑÐT jÐÅÏ¢´¼£º10+33+77+47+03
+1/7
26½ì¼ÆËã»ú¡¢µç×ÓÐÅÏ¢Àà¡¢µç¿Æ¡¢¿ØÖÆ¡¢Í¨ÐÅ¿¼ÑÐT jÐÅÏ¢pp¿¥£º74+08+76+6+20/
+1/5
Î÷½»ÀûÎïÆÖ´óѧ£¨ËÕÖÝ£©/Áõö©ÀÏʦ¿ÎÌâ×é/Õв©Ê¿Ñо¿Éú
+1/5
ʳƷ¿¼Ñн»Á÷
+1/4
huangguiyang
гæ (СÓÐÃûÆø)
- 1STÇ¿Ìû: 1
- Ó¦Öú: 4 (Ó×¶ùÔ°)
- ½ð±Ò: 176.1
- Ìû×Ó: 84
- ÔÚÏß: 12.9Сʱ
- ³æºÅ: 483011
¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ºØÒÇ: ½ð±Ò+2, ллָ½Ì£¡ 2012-05-31 08:34:33
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ºØÒÇ: ½ð±Ò+2, ллָ½Ì£¡ 2012-05-31 08:34:33
|
Á¦µÄ¾«¶ÈÓ¦¸ÃÒª-0.01.ÖÁÉÙÒ²Òª-0.02¡£EDIFF=1E-5¾Í¿ÉÒÔ¡£ -0.5¾ø¶ÔÊDz»Ðеġ£ÊÆÀÝ»á¸Ä±äºÜ´ó¡£ ÖÁÓÚÀ©É¢Â·¾¶±äÁË£¬ÓкܶàÔÒò¡£ÐèÒª¾ßÌå·ÖÎö¡£¿ÉÒÔ°ÑPOTIM¼õС£¬ÀýÈçPOTIM=0.01£¬»òÕß0.05. µ½Á¦½ÏСµÄʱºò£¬ÔٸĻØ0.1¡£ ¿Ï¶¨ÒªkillÁË¡£ Ìύ֮ǰ£¬Ó¦ÓÿÉÊÓ»¯Èí¼þ¼ì²éһϷ¾¶ÊÇ·ñºÏÀí¡£¶øÇÒ·¾¶²»ÄÜÌ«¹ý¸´ÔÓ¡£Èç¹ûÌ«¹ý¸´Ôӵϰ£¬»òÐí»¹ÒªÄã×Ô¼ºÈ¥µ÷ÕûÒ»ÏÂÖм侵ÏñµÄ½á¹¹£¬Èóõʼ·¾¶ºÏÀíÒ»µã¡£ ¸´Ôӵķ¾¶£¬²ÉÓÃĬÈϵÄÓÅ»¯Ëã·¨»á±È½ÏÎȶ¨¡£ Ö»Òª×î¼òµ¥µÄ·¾¶£¬ÓÃCI-NEBµÄÆäËûÓÅ»¯Ëã·¨²Å»áËٶȸü¿ì¡£ÀýÈç¿ÕλÀ©É¢£¬Õâ¸ö¾Í¿ÉÒÔÓÃCI-NEBµÄÆäËûÓÅ»¯Ëã·¨À´Ëã¡£ |
10Â¥2012-05-30 23:14:21
huangguiyang
гæ (СÓÐÃûÆø)
- 1STÇ¿Ìû: 1
- Ó¦Öú: 4 (Ó×¶ùÔ°)
- ½ð±Ò: 176.1
- Ìû×Ó: 84
- ÔÚÏß: 12.9Сʱ
- ³æºÅ: 483011
¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ºØÒÇ: ½ð±Ò+1, ллָ½Ì£¡ 2012-05-31 08:34:43
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ºØÒÇ: ½ð±Ò+1, ллָ½Ì£¡ 2012-05-31 08:34:43
|
EDIFF = 1E-5 EDIFFG = -0.01 LCLIMB=.TRUE. IBRION = 3 POTIM = 0.1 time-step for ion-motion ISIF=2 IMAGES=4 ²»Òª¸Ä±äcellµÄÐÎ×´£¬¸Ä±äcellÐÎ×´µÄneb£¬ÀíÂÛÉϾÍÓÐÎÊÌâ¡£Õýʽ°æµÄCI-NEBÖÐûÓÐÕⲿ·ÖµÄ¡£ ³ý·Ç·¾¶¼òµ¥£¬·ñÔòĬÈϵÄÓÅ»¯Ëã·¨×îÎȶ¨ºÍ¿ìËÙ¡£ ±ÜÃâʹÓÃIOPT=3; ɾȥ¡° SPRING=-5; ICHAIN=0; LCLIMB=.T.; LTANGENTOLD=.F.; LDNEB=.F .NEBCELL=.T.¡± |
11Â¥2012-05-30 23:21:04
2Â¥2012-05-22 22:42:08
3Â¥2012-05-23 09:52:13
4Â¥2012-05-23 10:33:00
5Â¥2012-05-23 10:34:55
¡ï ¡ï ¡ï
lsh1986914(½ð±Ò+1): лл²ÎÓë
franch: ½ð±Ò+2, лл»ØÌû½»Á÷ 2012-05-23 19:43:56
lsh1986914(½ð±Ò+1): лл²ÎÓë
franch: ½ð±Ò+2, лл»ØÌû½»Á÷ 2012-05-23 19:43:56
|
±¾ÌûÄÚÈݱ»ÆÁ±Î |
6Â¥2012-05-23 17:36:20
|
NSW=600 IBRION=3 ; POTIM=0 ; IOPT=3; ISIF=4 EDIFFG=-0.1 ; LMAXMIX=4; IALGO=38 IMAGES=4; SPRING=-5; ICHAIN=0; LCLIMB=.T.; LTANGENTOLD=.F.; LDNEB=.F. NEBCELL=.T. Õâ¸öÊÇÎÒµÄINCARÖйØÓÚNEB¼ÆËãµÄÏà¹Ø²ÎÊý£¬Õâ¸öNEBÍøÒ³ÉÏÍÆ¼öµÄ±È½ÏÈÝÒ×ÊÕÁ²µÄ·½·¨£¬Çë°ïÎÒ¿´¿´£¬ÎҵIJÎÊýÉèÖöԲ»£¿ÓÈÆäÊÇÄǼ¸¸öûÓдò¿ªµÄ²ÎÊý£¬ÏÖÔÚ¶¼»¹²»ÖªµÀʲôÒâ˼¡£ÁíÍâÎÒ×öµÄÊDZíÃæÎïÀíÎü¸½£¬ÔÓÖÊÔÚ²»Í¬Î»ÖÃÎü¸½Ê±vasp³ÚÔ¥¶¼Îȶ¨£¬Ö»ÊÇÏë¿´¿´ÕâÁ½¸ö̬֮¼äµÄÊÆÀݸ߶ÈÊǶàÉÙ£¿ |
7Â¥2012-05-23 20:12:47
8Â¥2012-05-23 20:15:25
9Â¥2012-05-27 04:51:34
12Â¥2012-06-01 15:00:31
13Â¥2012-06-01 15:04:29
|
Ŷ£¬Ð»Ð»ÁË£¬ÎҸıäһϣ¬²ÎÊýÉèÖ᣻¹ÓÐһЩ³æÓÑ˵NEBCELL=.F. Ö»ÄÜÕâÑùÉèÖ㬲»Ö§³Ö.T.£¬ÊÇÕâÑùÂð£¿ÓÉÓÚÎҵijõĩ̬ÔÚ×öÓÅ»¯µÄʱºò£¬¶¼·Å¿ªÁ˾§¸ñ³¤ISIF=4£» È»ºó°´ÕÕÎÒµÄÀí½â£¬°ÑNEB¼ÆËãµÄʱºò£¬Ó¦¸ÃÒ²Òª·Å¿ª¾§¸ñ£¬¶Ô°É¡£ÓÉÓÚ³õĩ̬µÄÓÅ»¯¶¼·Å¿ª¾§¸ñ³£Êý£¬µ¼ÖÂÁ˳õĩ̬µÄ¾§¸ñ³£Êý²»Ò»Ö£¬È»ºóÔËÐÐnebmake.pl ½Å±¾µÄʱºò£¬³öÏÖÈçϵľ¯¸æ£º£¨ÊDz»ÊÇÕæµÄÈçÓÐЩÈË˵µÄÄÇÑù£¬²»Ö§³ÖNEBCELL=.T.£© $ /home/myl/vasp/vtstscripts/nebmake.pl POSCAR1 POSCAR2 4 WARNING: BASIS VECTORS ARE NOT THE SAME BASIS ELEMENT 0 0 ... ... IS IN FILE 1: 8.89385080815016 ... IS IN FILE 2: 8.7371463018205 I HOPE YOU KNOW WHAT YOU ARE DOING OK, ALL SETUP HERE FOR LATER ANALYSIS, PUT OUTCARs IN FOLDERS 00 and 05 !!! |
14Â¥2012-06-01 15:15:55
huangguiyang
гæ (СÓÐÃûÆø)
- 1STÇ¿Ìû: 1
- Ó¦Öú: 4 (Ó×¶ùÔ°)
- ½ð±Ò: 176.1
- Ìû×Ó: 84
- ÔÚÏß: 12.9Сʱ
- ³æºÅ: 483011
15Â¥2012-06-01 22:25:52
16Â¥2016-07-05 11:05:20
17Â¥2016-07-06 20:25:16













»Ø¸´´ËÂ¥