²é¿´: 1747  |  »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

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
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)


toÂ¥Ö÷£º check¶ÌÏûÏ¢
7Â¥2011-03-21 23:01:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

anjinghebust

ÖÁ×ðľ³æ (ÖªÃû×÷¼Ò)


ÒýÓûØÌû:
Originally posted by qnsyhanjiu at 2011-03-21 21:39:02:
ÎÒÔÚÓÃATK×ö×ÔÇ¢¼ÆËãµÄʱºò£¬³öÏֵĴíÎóÈçÏ£ºÔõô½â¾öѽ£¿

ºÜ±§Ç¸£¡×¨ÒµËùÏÞ£¬ÎÒûÓд𰸡£
×£¸£ÎÊÌâÔçÈÕ½â¾ö!


8Â¥2011-03-22 01:00:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 328Çóµ÷¼Á£¬Ó¢ÓïÁù¼¶551£¬ÓпÆÑо­Àú +3 ÉúÎ﹤³Ìµ÷¼Á 2026-03-17 7/350 2026-03-18 20:41 by Wangjingyue
[¿¼ÑÐ] Ò»Ö¾Ô¸985£¬±¾¿Æ211£¬0817»¯Ñ§¹¤³ÌÓë¼¼Êõ319Çóµ÷¼Á +7 Liwangman 2026-03-15 7/350 2026-03-18 20:08 by walc
[¿¼ÑÐ] 288Çóµ÷¼Á£¬Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ071005 +4 ioodiiij 2026-03-17 4/200 2026-03-18 12:36 by Linda Hu
[¿¼ÑÐ] 299Çóµ÷¼Á +5 ¡÷С͸Ã÷* 2026-03-17 5/250 2026-03-18 11:49 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] 296Çóµ÷¼Á +5 ´ó¿Ú³Ô·¹ ÉíÌ彡 2026-03-13 5/250 2026-03-17 21:05 by ²»»ó¿ÉÀÖ
[¿¼ÑÐ] 326Çóµ÷¼Á +5 Éϰ¶µÄСÆÏ 2026-03-15 6/300 2026-03-17 17:26 by ruiyingmiao
[¿¼ÑÐ] 302Çóµ÷¼Á +4 С¼Öͬѧ123 2026-03-15 8/400 2026-03-17 10:33 by С¼Öͬѧ123
[ÂÛÎÄͶ¸å] ÓÐûÓдóÀз¢Ð¡ÂÛÎÄÄÜ´øÎÒ¸ö¶þ×÷ +3 ÔöÈñ©ÈË 2026-03-17 4/200 2026-03-17 09:26 by xs74101122
[¿¼ÑÐ] 304Çóµ÷¼Á +3 ÂüÊâ2266 2026-03-14 3/150 2026-03-16 16:39 by houyaoxu
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á 290·ÖÓпÆÑо­Àú£¬ÂÛÎÄÔÚͶ +7 ÄåÄågk 2026-03-14 7/350 2026-03-16 10:12 by houyaoxu
[¿¼ÑÐ] »úеר˶µ÷¼Á +3 ±¿±¿ÍÃ×Ó 2026-03-12 3/150 2026-03-15 20:02 by Àõ×ÓÖà?
[¿¼ÑÐ] ±¾¿ÆÄϾ©´óѧһ־Ը´¨´óҩѧ327 +3 ÂóÌï¸ûÕß 2026-03-14 3/150 2026-03-14 20:04 by ÍâÐÇÎÄÃ÷
[¿¼ÑÐ] 297Ò»Ö¾Ô¸ÉϽ»085600Çóµ÷¼Á +5 Ö¸¼â°ËǧÀï 2026-03-14 5/250 2026-03-14 17:26 by a²»Ò×
[¿¼ÑÐ] 328Çóµ÷¼Á +3 5201314Lsy£¡ 2026-03-13 6/300 2026-03-14 15:31 by hyswxzs
[¿¼ÑÐ] ÕÐÊÕ0805£¨²ÄÁÏ£©µ÷¼Á +3 18595523086 2026-03-13 3/150 2026-03-14 00:33 by 123%¡¢
[¿¼ÑÐ] ¿¼Ñе÷¼Á +4 ·Ò´ï46 2026-03-12 4/200 2026-03-13 16:04 by ruiyingmiao
[¿¼ÑÐ] 274Çóµ÷¼Á +3 S.H1 2026-03-12 3/150 2026-03-13 15:15 by JourneyLucky
[¿¼ÑÐ] 328»¯¹¤×¨Ë¶Çóµ÷¼Á +4 ¡££¬¡££¬¡££¬¡£i 2026-03-12 4/200 2026-03-13 14:44 by JourneyLucky
[¿¼ÑÐ] 290Çóµ÷¼Á +3 ADT 2026-03-13 3/150 2026-03-13 10:19 by peike
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û