Znn3bq.jpeg
²é¿´: 2141  |  »Ø¸´: 10
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

stractor

½ð³æ (ÖøÃûдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿VASP½á¹¹³ÚÔ¥²»ÊÕÁ²µÄÎÊÌâ

×î½üÓöµ½Ò»¸öÌåϵ£¬Àë×Ó³ÚÔ¥ÁË200²½»¹²»ÊÕÁ²¡£ÎÒµÄINCARÊÇÕâÑùµÄ£º
SYSTEM=¡­¡­
ISTART=0
ICHARG=2
ISMEAR=0
SIGMA=0.05
ENCUT = 340 eV
ISIF= 2
NSW=200
LREAL = Auto
GGA = 91
VOSKOWN = 1
MAXMIX = 45
NELMIN = 4
²ÉÓÃÕâ¸öINCAR200²½ºóûÓÐÊÕÁ²£¬µ«Èç¹ûÎÒ½µµÍÀë×Ó³ÚÔ¥ÊÕÁ²µÄ±ê×¼£¬Ö»Ôö¼ÓÒ»ÏîEDIFFG=0.01£¬Ôòµ½67²½¾ÍÊÕÁ²ÁË¡£ÎÒ¾õµÃ½µµÍÊÕÁ²±ê×¼²»Í×£¬ÊÔÎÊÓÐûÓÐÆäËü½â¾öµÄ°ì·¨£¿
    ´ËÍ⣬VASPÀïÃæÄ¬ÈÏÀë×Ó³ÚÔ¥ÊÕÁ²±ê׼ʱ°´ÄÜÁ¿Åжϵ쬵«ÎÄÏ×Àï´ó¶à²ÉÓÃÁ¦Åжϣ¬ÎÒµÄÎÊÌâÊÇij¸öÁ¦Åжϱê×¼ÊÇ·ñºÍÄÜÁ¿ÊÕÁ²±ê×¼¶ÔÓ¦£¬ÒòΪÎÒÔÚÎÄÏ×Öп´µ½ÁËÕâÑùµÄ±í´ï£ºThe atomic positions were relaxed until the total energy difference was converged within 0.001 eV, which results in having the residual forces below 0.03 eV/A.

[ Last edited by stractor on 2009-5-14 at 20:51 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

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

spur

½ð³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï
stractor(½ð±Ò+2,VIP+0):ÎÒÊÔÁË£¬°ÑÁ¦µÄÊÕÁ²±ê×¼ÉèÖÃΪ-0.05eV/A£¬Ò»°Ù²½ÒÔÄÚ¾ÍÍê³ÉÁËÀë×Ó³ÚÔ¥ 5-15 15:36
stractor(½ð±Ò+1,VIP+0): 5-16 15:23
Èç¹ûÌåϵ´ó£¬Ô­×ÓÊýÁ¿¶à£¬ÔòÊÜÁ¦Ïà¶Ô·Å¿í-0.03»ò-0.05Ò²¿É£»Èç¹ûÔ­×ÓÊýÁ¿ÉÙ£¬ÌåϵС£¬ÔòÊÜÁ¦Ïà¶ÔÊÕ½ô£¬±ÈÈç-0.01
7Â¥2009-05-14 23:05:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 11 ¸ö»Ø´ð

leigao

½ð³æ (СÓÐÃûÆø)

¡ï ¡ï
stractor(½ð±Ò+1,VIP+0):Ä£ÐÍûʲôÎÊÌ⣬¾ÍÊÇÔÚ³¬°ûÀïÃæ¼ÓÁËÒ»¸ö¿Õλ 5-14 22:10
wuchenwf(½ð±Ò+1,VIP+0):лл 5-14 23:03
ÊDz»ÊÇÄ£Ðͽ¨µÄÓÐÎÊÌâ ³¬¹ý50²½ÊÕÁ²¾ÍÓпÉÄܳöÎÊÌâÁË
2Â¥2009-05-14 21:39:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sars518

ľ³æ (ÖøÃûдÊÖ)

Сľ³æ¹àË®´ó¶Ó¶Ó³¤

¡ï ¡ï ¡ï
spur(½ð±Ò+2,VIP+0):лл°ïÖú£¡ 5-14 21:58
stractor(½ð±Ò+1,VIP+0):Ä£ÐÍûʲôÎÊÌ⣬¾ÍÊÇÔÚ³¬°ûÀïÃæ¼ÓÁËÒ»¸ö¿Õλ¡£ 5-14 22:12
ºÇºÇ£¬ÎÒµÄËãÁË 300²½ ²ÅÊÕÁ²  ¿ÉÄÜÊǽ¨µÄ½á¹¹ ²»ºÏÀí

²»¹ý£¬ÎÒµÄÊÇĬÈϾ«¶È

EDIFFG = -0.01  Á¦Åоݠ Ã²Ëƾ͹»ÁË

[ Last edited by sars518 on 2009-5-14 at 21:50 ]
ÈËÉúÊÇÒ»³¡ÂÃÐУ¬ÔÚÐÀÉÍ·ç¾°µÄͬʱ£¬±ðÍüÁËÄãÒ²ÊDZðÈ˵ķ羰¡£
3Â¥2009-05-14 21:46:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

spur

½ð³æ (ÕýʽдÊÖ)

¡ï ¡ï
stractor(½ð±Ò+1,VIP+0):ÄãÒ»°ãÓÃʲô±ê×¼ÅжÏÄØ£¿Èç¹ûÎÒÁ¦µÄ±ê×¼ÉèÖÃΪ-0.03¾õµÃ´Ö²ÚÂð 5-14 22:12
wuchenwf(½ð±Ò+1,VIP+0):лл 5-14 23:03
EDIFFGΪ¸ºÖµÔò±íʾÒÔÊÜÁ¦Îª±ê×¼£¬Èç¹ûΪÕýÖµÔò±íʾÒÔÄÜÁ¿Îª±ê×¼¡£
4Â¥2009-05-14 21:59:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á£¬Ò»Ö¾Ô¸Ö£ÖÝ´óѧ²ÄÁÏÓ뻯¹¤289·Ö +31 ˶ÐǸ° 2026-04-08 31/1550 2026-04-09 16:54 by Delta2012
[¿¼ÑÐ] 274Çóµ÷¼Á +5 ɽ°¢Âû 2026-04-07 5/250 2026-04-09 15:28 by 18828373951
[¿¼ÑÐ] µ÷¼Á +12 ÔÂ@163.com 2026-04-08 12/600 2026-04-09 14:27 by rl1980
[»ù½ðÉêÇë] Óб¬ÁÏ£¬Ò»¸öÇàÄê½ÌʦÂô·¿µÃ400Íò£¬È»ºó»»ÁËÒ»¸öËÄÇàñ×Ó +6 babu2015 2026-04-08 6/300 2026-04-09 08:14 by kudofaye
[¿¼ÑÐ] Ò»Ö¾Ô¸211£¬»¯Ñ§Ñ§Ë¶£¬310·Ö£¬±¾¿ÆÖصãË«·Ç£¬Çóµ÷¼Á +15 ŬÁ¦·Ü¶·112 2026-04-06 17/850 2026-04-08 22:27 by ¿­¿­Òª±ä˧
[¿¼ÑÐ] Ò»Ö¾Ô¸211£¬0703»¯Ñ§305·ÖÇóµ÷¼Á +20 ÑÏÎ÷Î÷Ï· 2026-04-06 26/1300 2026-04-08 22:12 by ¿­¿­Òª±ä˧
[¿¼ÑÐ] 285Çóµ÷¼Á +12 AZMK 2026-04-05 18/900 2026-04-08 20:43 by ÄæË®³Ë·ç
[¿¼ÑÐ] 266Çóµ÷¼Á +5 08µçÆø¹¤³Ì 2026-04-03 5/250 2026-04-08 20:22 by ÄæË®³Ë·ç
[¿¼ÑÐ] Çóµ÷¼Á +14 ÕÅzic 2026-04-05 15/750 2026-04-08 16:14 by Ò»Ö»ºÃ¹û×Ó?
[¿¼ÑÐ] 298Çóµ÷¼Á +6 ¶¤¶£ß˶¬¹Ï 2026-04-07 8/400 2026-04-08 10:51 by ÖзÉÔº¿Õ¹ÜѧԺÑ
[¿¼ÑÐ] »¯Ñ§µ÷¼Á +18 °¬Ö¾ºã 2026-04-03 19/950 2026-04-07 16:00 by Æð·ÉµÄ±ÈÐÜ1
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +11 Ò»ÑùYWY 2026-04-07 11/550 2026-04-07 15:13 by shdgaomin
[¿¼ÑÐ] 334·Ö¿ØÖƹ¤³ÌÇóµ÷¼Á +4 ½ªÉÐÕæsadasd 2026-04-03 4/200 2026-04-07 09:26 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 332Çóµ÷¼Á +17 ССÃÏ... 2026-04-05 18/900 2026-04-06 09:51 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 377Çóµ÷¼Á +6 by.ovo 2026-04-05 6/300 2026-04-05 22:18 by dongzh2009
[¿¼ÑÐ] ¿¼Ñе÷¼Á +3 mcbbc 2026-04-04 3/150 2026-04-05 10:03 by barlinike
[¿¼ÑÐ] ²ÄÁÏ»¯¹¤306·ÖÕÒºÏÊʵ÷¼Á +14 ²×º£ÇáÖÛe 2026-04-04 14/700 2026-04-05 09:53 by ÖìÔÆ»¢202
[¿¼ÑÐ] ÄÐÉú£¬Ò»Ö¾Ô¸»¦9ÉúÎïѧ071000£¬³õÊÔ308Çóµ÷¼Á +3 Áõīī 2026-04-04 3/150 2026-04-05 08:26 by barlinike
[¿¼ÑÐ] 316Çóµ÷¼Á +9 Ä«³½_Orion926 2026-04-04 9/450 2026-04-04 21:35 by lbsjt
[¿¼ÑÐ] [µ÷¼ÁÐÅÏ¢]085408¹âµçÐÅÏ¢ Çóµ÷¼Á ×Ü·Ö291·ÖÊýÒ»Ó¢Ò» +3 iz11az 2026-04-02 3/150 2026-04-04 19:09 by À¶ÔÆË¼Óê
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û