²é¿´: 1758  |  »Ø¸´: 19
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

qnsyhanjiu

ľ³æ (ÖøÃûдÊÖ)


[½»Á÷] ¡¾ÇóÖú¡¿ÔÚ¹¹Ôìµç¼«Ê±£¬ ÏÂÃæÕâÊÇʲôÒâ˼£¿

# Define the electrode
electrode_Li = PeriodicAtomConfiguration(
    super_cell_vectors=unit_cell,
    elements=4*[Lithium],
    fractional_coordinates=[(0.5, 0.5, float(i)/4.0) for i in range(0,4)]
    )
ÇëÎÊ£¬×îºóÒ»¾äÊÇʲôÒâ˼£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

minshiyi

½ð³æ (³õÈëÎÄ̳)


¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
youzhizhe(½ð±Ò+1): лл½»Á÷¡£ 2011-03-28 21:28:32
ÒýÓûØÌû:
Originally posted by anjinghebust at 2011-03-14 11:19:12:

×ÔǢѭ»·¼ÆË㳬³öÁËÉ趨µÄ×î´ó²½Êý£¬max_steps  ÉèÖôóÒ»µã
15Â¥2011-03-28 18:19:36
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 20 ¸ö»Ø´ð

qnsyhanjiu

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by anjinghebust at 2011-03-14 11:19:12:

ÎÒÔÚÓÃATK×ö×ÔÇ¢¼ÆËãµÄʱºò£¬³öÏֵĴíÎóÈçÏ£ºÔõô½â¾öѽ£¿

5Â¥2011-03-21 21:39:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

acridine

ľ³æ (ÕýʽдÊÖ)


¡ï ¡ï ¡ï
qnsyhanjiu(½ð±Ò+1):лл²ÎÓë
qnsyhanjiu(½ð±Ò+5): ллÁË£¬ÎÒ»¹Êǽâ¾ö²»ÁË£¬ÎÒ²ÂÏëʽṹµÄÎÊÌ⣬ÎÒÔõô²ÅÄܽ«·Ö×Ó׼ȷµÄ·Åµ½µç¼«µÄÖÐÑëѽ£¿ 2011-03-21 22:15:10
zhang668(½ð±Ò+2): ¶àлÌáʾ 2011-03-26 17:29:42
´Ó±à³ÌµÄ½Ç¶È²Â£¬×îºóÒ»ÐеÄ[(0.5, 0.5, float(i)/4.0) for i in range(0,4)]Ó¦¸Ã¾ÍµÈÓÚ
[(0.5, 0.5, 0)(0.5, 0.5, 1/4)(0.5, 0.5, 2/4)(0.5, 0.5, 3/4)]
ÊÇËĸöLiµÄ·ÖÊý×ø±ê

ÎåÂ¥µÄ´íÎóÌáʾÊÇ×î´ó²½ÊýÒѵ½£¬µ«²»ÊÕÁ²¡£
ÖÁÓÚÔ­Òò£¬Ö»Äܸù¾Ý½á¹û×Ô¼º·ÖÎöÁË
6Â¥2011-03-21 22:00:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

acridine

ľ³æ (ÕýʽдÊÖ)


toÂ¥Ö÷£º check¶ÌÏûÏ¢
7Â¥2011-03-21 23:01:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 329Çóµ÷¼Á +5 ÏëÉÏѧ߹߹ 2026-03-19 5/250 2026-03-19 23:56 by 23Postgrad
[¿¼ÑÐ] 296Çóµ÷¼Á +3 www_q 2026-03-18 6/300 2026-03-19 22:28 by zhq0425
[¿¼ÑÐ] ÉúÎïѧµ÷¼ÁÕÐÈË£¡£¡£¡ +3 ɽº£Ììá° 2026-03-17 4/200 2026-03-19 21:34 by ÔõôÊÍ»³
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤µ÷¼Á 324·Ö +10 llllkkkhh 2026-03-18 12/600 2026-03-19 14:33 by llllkkkhh
[¿¼ÑÐ] Ò»Ö¾Ô¸Öк£Ñó²ÄÁϹ¤³Ìר˶330·ÖÇóµ÷¼Á +7 С²Ä»¯±¾¿Æ 2026-03-18 7/350 2026-03-19 10:46 by Linda Hu
[¿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] ²ÄÁÏר˶ӢһÊý¶þ306 +5 z1z2z3879 2026-03-18 5/250 2026-03-19 07:43 by BruceLiu320
[¿¼ÑÐ] ¡¾Í¬¼ÃÈí¼þ¡¿Èí¼þ£¨085405£©¿¼ÑÐÇóµ÷¼Á +3 2026eternal 2026-03-18 3/150 2026-03-18 19:09 by ²«»÷518
[¿¼ÑÐ] 311Çóµ÷¼Á +11 ¶¬Ê®Èý 2026-03-15 12/600 2026-03-18 14:36 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄϽ»´ó£¬Çóµ÷¼Á +4 ²Ä»¯ÖðÃÎÈË 2026-03-18 4/200 2026-03-18 14:22 by 007_lilei
[¿¼ÑÐ] 280Çóµ÷¼Á +6 ¹¾ààÏþÏþ 2026-03-18 7/350 2026-03-18 11:25 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ¹¤¿Æ²ÄÁÏ085601 279Çóµ÷¼Á +6 À§ÓÚÐdz¿ 2026-03-17 6/300 2026-03-18 10:21 by kkcoco25
[¿¼ÑÐ] ÉúÎïѧ071000 329·ÖÇóµ÷¼Á +3 ÎÒ°®ÉúÎïÉúÎﰮΠ2026-03-17 3/150 2026-03-18 10:12 by macy2011
[¿¼ÑÐ] ÓÐûÓеÀÌú/ÍÁľµÄÏëµ÷¼ÁÄÏÁÖ£¬¸ø×Ô¼ºÕÐʦµÜÖС« +3 TqlXswl 2026-03-16 7/350 2026-03-17 15:23 by TqlXswl
[¿¼ÑÐ] 283Çóµ÷¼Á +3 Ìý·ç¾ÍÊÇÓꣻ 2026-03-16 3/150 2026-03-17 07:41 by ÈÈÇéɳĮ
[¿¼ÑÐ] 277²ÄÁÏ¿ÆÑ§Ó빤³Ì080500Çóµ÷¼Á +3 ×ÔÓɼå±ý¹û×Ó 2026-03-16 3/150 2026-03-16 14:10 by ÔËÆøyunqi
[¿¼ÑÐ] 326Çóµ÷¼Á +3 mlpqaz03 2026-03-15 3/150 2026-03-16 07:33 by Iveryant
[¿¼ÑÐ] ÇóÀÏʦÊÕÁôµ÷¼Á +4 jiang½ª66 2026-03-14 5/250 2026-03-15 20:11 by Winj1e
[¿¼ÑÐ] 080500£¬²ÄÁÏѧ˶302·ÖÇóµ÷¼ÁѧУ +4 ³õʶ¿ÉÀÖ 2026-03-14 5/250 2026-03-14 21:08 by peike
[¿¼ÑÐ] Öпƴó²ÄÁÏÓ뻯¹¤319Çóµ÷¼Á +3 ÃÏöβÄÁÏ 2026-03-14 3/150 2026-03-14 20:10 by ms629
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û