24СʱÈÈÃŰæ¿éÅÅÐаñ    

²é¿´: 4336  |  »Ø¸´: 10
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

gongjijun

ľ³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú³É¹¦¡¿Çë½Ì£ºcastep¼ÆËã½á¹ûÖÐ2*Integrated Spin DensityµÄÒâÒ壿 ÒÑÓÐ8È˲ÎÓë

msÐÂÊÖ£¬Çë½Ìһϸ÷λ´óÏÀ£¡ÔÚcastep¼ÆËã½á¹ûÖÐÓÐÕâÁ½ÐУ¬²»ÖªµÀ¸÷±íʾʲôÒâÒ壿ÓÐÊ²Ã´Çø±ð£¿
2*Integrated Spin Density   =     3.99603   
2*Integrated |Spin Density| =     4.61476   

ÔÚËãÌåϵ´ÅÐÔʱʹÓÃÄǸöÖµ£¿

[ Last edited by gongjijun on 2010-7-21 at 18:26 ]
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

ÐÄÀí»¥Öú

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

nodding

ľ³æ (СÓÐÃûÆø)

´ó¼ÒÀ´ÌÖÂÛÒ»ÏÂ

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
½Ó×ÅÂ¥Ö÷µÄÎÊÌâ¡£

Èç¹ûÌåϵÖÐÊÇżÊý¸öµç×Ó£¬ÐèÒª¿¼ÂÇ×ÔÐý¼«»¯Ã´£¿

Èç¹ûÊÇ·Ç´ÅÐÔÔ­×Ó¹¹³ÉµÄÌåϵÖУ¬´æÔÚµ¥¸ö¿Õ룬¿¼ÂÇ×ÔÐý¼«»¯µÄ»°£¬ÔõÑùÉèÖà AFM ÄØ£¿
5Â¥2010-07-21 21:51:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 11 ¸ö»Ø´ð

lzl8181

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

µ¥Éíä¯ÀÀºº

¡ï
lvjian8596(½ð±Ò+1):¸Ðл½»Á÷£¡ 2010-07-21 14:52:44
gongjijun(½ð±Ò+5):лл£¡£¡ 2010-07-21 16:29:57
¿´Õâ¸öÌù£º
×÷Õߣºstou
http://muchong.com/html/200907/1413378.html
°æÈ¨Ø¿ÓУ¬µÁÓò»¾¿£¡
2Â¥2010-07-21 14:45:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

carlaty

½ð³æ (ÕýʽдÊÖ)

¡ï
gongjijun(½ð±Ò+1):лл²ÎÓë 2010-07-21 16:30:18
zzy870720z(½ð±Ò+1):ллÌÖÂÛ 2010-07-22 07:57:50
ѧϰÁËÂ¥ÉϵÄÁ´½ÓµÄÌû×Ó
Óиö¸Ð¾õ£¬ÊDz»ÊǶԴÅÐÔµÄÑо¿£¬ÌåϵÖеÄ×ÔÐýÔ­×ÓÊý±ØÐëÊÇżÊý
¶øÏòÎÒÕâÖÖµÍŨ¶È²ôÔÓµÄÌåϵÀ´Ëµ£¬ÒòΪ²ôÔÓŨ¶ÈµÄÏÞÖÆ£¬ÎÒ²»¿ÉÄܰѸòôÔÓÔ­×ÓÊýÉèΪżÊý£¨ÆæÊýµÄ»°Ê¼ÖÕ»áÌáʾconsider setting spin_polarized=true.£©
ÊDz»ÊÇÒâζ×ÅÎÒ¿ÉÒÔ²»Óÿ¼ÂÇspin polarizedµÄÑ¡Ï
3Â¥2010-07-21 15:55:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

awmc2008

ÖÁ×ðľ³æ (ÎÄ̳¾«Ó¢)

ѧϰÕß

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
лл¸ßÊÖÖ¸µã¡£
xuexizhe
4Â¥2010-07-21 21:28:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Äϲý´óѧ²ÄÁÏר˶311·ÖÇóµ÷¼Á +5 77chaselx 2026-03-20 5/250 2026-03-20 23:42 by lovewei0727
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖÐÄÏ»¯Ñ§£¨0703£©×Ü·Ö337Çóµ÷¼Á +8 niko- 2026-03-19 9/450 2026-03-20 21:57 by luoyongfeng
[¿¼ÑÐ] 085700×ÊÔ´Óë»·¾³308Çóµ÷¼Á +11 īīĮ 2026-03-18 12/600 2026-03-20 19:43 by ¶¡¶¡*
[¿¼ÑÐ] 299Çóµ÷¼Á +3 shxchem 2026-03-20 4/200 2026-03-20 19:23 by zhukairuo
[¿¼ÑÐ] 286·ÖÈ˹¤ÖÇÄÜרҵÇëÇóµ÷¼ÁÔ¸Òâ¿ç¿¼£¡ +3 lemonzzn 2026-03-17 4/200 2026-03-20 11:04 by lemonzzn
[¿¼ÑÐ] 307Çóµ÷¼Á +9 ÀäóÏ123 2026-03-17 9/450 2026-03-19 22:44 by ѧԱ8dgXkO
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷°²½»Í¨´óѧ²ÄÁϹ¤³Ìרҵ 282·ÖÇóµ÷¼Á +5 ·ãÇÅZL 2026-03-18 7/350 2026-03-19 14:52 by ¹¦·ò·è¿ñ
[¿¼ÑÐ] »¯Ñ§Çóµ÷¼Á +3 ÁÙÔó¾³llllll 2026-03-17 4/200 2026-03-19 13:59 by houyaoxu
[¿¼ÑÐ] ±¾¿ÆÖ£ÖÝ´óѧÎïÀíѧԺ£¬Ò»Ö¾Ô¸»ª¿Æ070200ѧ˶£¬346Çóµ÷¼Á +4 ÎÒ²»ÊÇÒ»¸ù´Ð 2026-03-18 4/200 2026-03-19 09:11 by ¸¡ÔÆ166
[¿¼ÑÐ] 08¹¤¿Æ 320×Ü·Ö Çóµ÷¼Á +5 À滨çóÍí·ç 2026-03-17 5/250 2026-03-18 14:49 by haxia
[¿¼ÑÐ] 311Çóµ÷¼Á +11 ¶¬Ê®Èý 2026-03-15 12/600 2026-03-18 14:36 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 070300»¯Ñ§319Çóµ÷¼Á +6 ½õÀð0909 2026-03-17 6/300 2026-03-18 13:22 by Iveryant
[¿¼ÑÐ] 312Çóµ÷¼Á +8 İå·Ï£ 2026-03-16 9/450 2026-03-18 12:39 by Linda Hu
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼ÑÐ] ¿¼ÑÐÇóµ÷¼Á +3 éÙËÌ. 2026-03-17 4/200 2026-03-17 21:43 by ÓÐÖ»ÀêÅ«
[¿¼ÑÐ] 277µ÷¼Á +5 ×ÔÓɼå±ý¹û×Ó 2026-03-16 6/300 2026-03-17 19:26 by Àîleezz
[¿¼ÑÐ] 308Çóµ÷¼Á +4 ÊÇLupa°¡ 2026-03-16 4/200 2026-03-17 17:12 by ruiyingmiao
[¿¼ÑÐ] Ò»Ö¾Ô¸£¬¸£ÖÝ´óѧ²ÄÁÏר˶339·ÖÇóµ÷¼Á +3 ľ×ÓmomoÇàÕù 2026-03-15 3/150 2026-03-17 07:52 by laoshidan
[¿¼ÑÐ] 080500£¬²ÄÁÏѧ˶302·ÖÇóµ÷¼ÁѧУ +4 ³õʶ¿ÉÀÖ 2026-03-14 5/250 2026-03-14 21:08 by peike
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +3 ºôºô£¿~+123456 2026-03-14 3/150 2026-03-14 16:53 by WTUChen
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û