±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1769  |  »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] 070305¸ß·Ö×Ó»¯Ñ§ÓëÎïÀí 304·ÖÇóµ÷¼Á +4 c297914 2026-03-28 4/200 2026-03-28 15:06 by ¹û¹ûÂèßä
[¿¼ÑÐ] Ò»Ö¾Ô¸Î人Àí¹¤£¬×Ü·Ö321£¬Ó¢Ò»Êý¶þ£¬ÇóÀÏʦÊÕÁô¡£ +6 nnnnnnn5 2026-03-25 6/300 2026-03-28 13:33 by ¹û¹ûÂèßä
[¿¼ÑÐ] Çóµ÷¼Á +6 «lty 2026-03-25 7/350 2026-03-28 13:13 by ÌÆãå¶ù
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤¿¼Ñе÷¼Á +17 ‹üÈA 2026-03-22 17/850 2026-03-28 08:35 by WYUMater
[¿¼ÑÐ] 08¿ªÍ·275Çóµ÷¼Á +4 À­Ë­²»ÖØÒª 2026-03-26 4/200 2026-03-27 14:12 by Delta2012
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ÇóÇóÁËÊÕÏÂÎÒ°É£ 2026-03-26 4/200 2026-03-27 10:37 by zhshch
[¿¼ÑÐ] ²ÄÁÏѧ˶£¬Çóµ÷¼Á 6+5 ÌǺù«888ll 2026-03-22 10/500 2026-03-27 08:18 by hypershenger
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸ ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +4 @taotao 2026-03-26 5/250 2026-03-27 08:10 by hypershenger
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +4 ´Þwj 2026-03-26 4/200 2026-03-27 08:04 by chemisry
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©»¯¹¤´óѧ²ÄÁÏÓ뻯¹¤£¨085600£©296Çóµ÷¼Á +9 µ¾ÆÞС±à 2026-03-26 9/450 2026-03-26 16:16 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 086000ÉúÎïÓëÒ½Ò©292Çóµ÷¼Á +6 СС³ÂСС 2026-03-22 9/450 2026-03-26 15:58 by dick_runner
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤328·Öµ÷¼Á +6 ¡££¬¡££¬¡££¬¡£i 2026-03-23 6/300 2026-03-25 22:30 by 418490947
[¿¼ÑÐ] »úеѧ˶×Ü·Ö317Çóµ÷¼Á£¡£¡£¡£¡ +4 Acaciad 2026-03-25 4/200 2026-03-25 19:59 by hanserlol
[¿¼ÑÐ] ÍøÂç¿Õ¼ä°²È«0839Õе÷¼Á +4 w320357296 2026-03-25 6/300 2026-03-25 17:59 by 255671
[¿¼ÑÐ] ¸÷λÀÏʦÄúºÃ£º±¾È˳õÊÔ372·Ö +5 jjÓ¿77 2026-03-25 6/300 2026-03-25 14:15 by mapenggao
[¿¼ÑÐ] Çóµ÷¼Á +6 ÑÐÑУ¬½Óµç»° 2026-03-24 7/350 2026-03-24 17:01 by barlinike
[¿¼ÑÐ] Ò»Ö¾Ô¸ºÓ±±¹¤Òµ´óѧ0817»¯¹¤278·ÖÇóµ÷¼Á +7 jhybd 2026-03-23 12/600 2026-03-24 09:03 by jhybd
[¿¼ÑÐ] »·¾³Ñ§Ë¶288Çóµ÷¼Á +8 ƤƤƤ123456 2026-03-22 8/400 2026-03-23 23:47 by ÈÈÇéɳĮ
[¿¼ÑÐ] 361Çóµ÷¼Á +3 Glack 2026-03-22 3/150 2026-03-23 22:03 by fuyu_
[¿¼ÑÐ] 336»¯¹¤µ÷¼Á +4 Íõ´ó̹1 2026-03-23 5/250 2026-03-23 18:32 by allen-yin
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û