±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 5971  |  »Ø¸´: 19
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

bxghzl

Í­³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿MS£µ.£°¡¡Castep ¼ÆËã²»³ö²¿·Ö̬Ãܶȣ¨PDOS£©Ôõô°ì£¿£¨Õ¾ÄÚÓÐÈËÌáÎÊMS4.3£¬Î ÒÑÓÐ13È˲ÎÓë

ÎÒÔÚ¼ÆËãµÄʱºòÑ¡ÁËPDOS£¬ ¶øÇÒDOS.castep Îļþ¿ªÊ¼²¿·ÖÒ²ÓÐÕâôһ¾ä£º  
Info: PDOS_CALCULATE_WEIGHTS modified from F to T
¿ÉÊÇËãÍêºóPDOSµÄ¿òÊǻҵ쬏ÃÔõô°ì£¿¼ÆËãPDOS»¹ÐèҪʲôÊý¾ÝÄØ£¿Ð»Ð»´ó¼Ò£¡
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

µÚÒ»Ô­Àí×ÊÁÏ»ã±à ¿ÆÑÐ×ÊÁϰٱ¦Ïä µÚÒ»ÐÔÔ­Àí

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

crystal0714

½ð³æ (СÓÐÃûÆø)

ÎÊÌâ~~

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÎÒÔÚ¼ÆËãÉèÖÃÀïÒ²¹´ÁËPDOS£¬¼ÆËãǰÎļþ¼ÐÀïÓÐ*-DOS.param£¬*-DOS.kptaux , *-DOS.cell µÄÎļþ£¬µ«ÊǼÆËãÍêºóûÓÐDOS.castep ÎļþÉú³É£¬¶øÇÒPDOS²¿·ÖÒ²ÊÇ»ÒÉ«µÄ£¬Ö»Äܵõ½Ò»¸ö×ܵÄDOS£¬ÊÇÔõô»ØÊÂÄØ£¿
3Â¥2010-07-05 17:19:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 20 ¸ö»Ø´ð

luchhi

ľ³æ (Ö°Òµ×÷¼Ò)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
bxghzl(½ð±Ò+2):лл ÄܾßÌå˵ÏÂÔÚÄÄÑ¡Â𣬲½ÖèʲôµÄ 2010-05-26 22:49:52
bxghzl(½ð±Ò+3):лл£¬ÕÒµ½ÁË ÔÚ atom selection ÄǶù 2010-05-26 23:22:04
zzy870720z(½ð±Ò+1):ллָµ¼£¬Ñ§Ï°ÁË 2010-05-27 08:07:32
Ñ¡ÖÐÐèÒª¿´PDOSµÄÔ­×ÓÔÙ¿´¡£ÕâÊÇа汾µÄÌØÉ«£¡\(^o^)/~
²×º£Ò»Êò
2Â¥2010-05-26 22:38:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhengjinde

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
lvjian8596(½ð±Ò+1):¸Ðл½»Á÷£¡ 2010-07-05 20:41:59
ÐèÒª¶ÔÀïÍ·µÄÔ­×Ó½øÐÐÉèÖÃ
kpointÒ²¿´¿´£¬×£ÄãºÃÔË
4Â¥2010-07-05 17:44:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

suyi20466975

ÖÁ×ðľ³æ (ÕýʽдÊÖ)

½íàþ½«¾ü

¿´¿´ÎҵļÆËã½á¹û

zzy870720z:ºÇºÇ£¬Ð»Ð»·ÖÏí¾­Ñ飬²»¹ý²»ÓÃÿ¸öÌû×Ó¶¼»Ø¸´£¬Ð»Ð»ÄãµÄÈÈÐÄ 2010-12-23 00:12:13
Everythingwillbechanged!
5Â¥2010-12-22 23:25:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çó»¯Ñ§µ÷¼Á +5 wulanna 2026-03-28 5/250 2026-03-29 23:39 by ·ÉÐÐÈÕ¼ÇÎ÷
[¿¼ÑÐ] µ÷¼Á310 +12 ÎÂÈáµÄÍí°² 2026-03-25 13/650 2026-03-29 20:01 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 327Çóµ÷¼Á +6 ¼³Òàê» 2026-03-29 6/300 2026-03-29 13:40 by peike
[¿¼ÑÐ] 086000ÉúÎïÓëÒ½Ò©µ÷¼Á +5 Feisty¡£ 2026-03-28 9/450 2026-03-29 12:02 by longlotian
[¿¼ÑÐ] 348Çóµ÷¼Á +5 СÀÁ³æ²»ÀÁÁË 2026-03-28 5/250 2026-03-29 10:34 by ÌÆãå¶ù
[¿¼ÑÐ] 315Çóµ÷¼Á +4 akie... 2026-03-28 5/250 2026-03-28 21:05 by zhq0425
[¿¼ÑÐ] 317Çóµ÷¼Á +6 Ê®ÏÐwx 2026-03-24 6/300 2026-03-28 13:27 by Iveryant
[¿¼ÑÐ] 299Çóµ÷¼Á +7 àÅàÅàÅàÅ2 2026-03-27 7/350 2026-03-28 13:09 by ÌÆãå¶ù
[¿¼ÑÐ] ÕÅ·¼Ãú-Öйúũҵ´óѧ-»·¾³¹¤³Ìר˶-298 +4 ÊÖ»úÓû§ 2026-03-26 4/200 2026-03-28 07:17 by mmm just
[¿¼ÑÐ] 295Çóµ÷¼Á +5 1428151015 2026-03-27 6/300 2026-03-28 04:04 by fmesaito
[¿¼ÑÐ] Ò»Ö¾Ô¸ Î÷±±´óѧ ×Ü·Ö282 Ó¢ÓïÒ»62 Çóµ÷¼Á +7 18419759900 2026-03-25 8/400 2026-03-27 16:38 by 18419759900
[¿¼ÑÐ] 279 ·Ö Çóµ÷¼Á +4 ˯¸öºÃ¾õ_16 2026-03-24 4/200 2026-03-27 15:05 by ×íÔÚ·çÀï
[¿¼ÑÐ] 341Çóµ÷¼Á +7 ÇàÄûÃÊ1 2026-03-26 7/350 2026-03-27 00:19 by wxiongid
[¿¼ÑÐ] 321Çóµ÷¼Á +6 Ymlll 2026-03-24 6/300 2026-03-26 20:50 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 332Çóµ÷¼Á +6 032500 2026-03-25 6/300 2026-03-25 22:45 by 418490947
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϺ½ 335·Ö | 0856²ÄÁÏ»¯¹¤ | GPA 4.07 | ÓпÆÑо­Àú +6 cccchenso 2026-03-23 6/300 2026-03-25 22:25 by 544594351
[¿¼ÑÐ] 302Çóµ÷¼Á +4 ½õÒÂÎÀÌÙ½· 2026-03-25 4/200 2026-03-25 16:29 by ¹¦·ò·è¿ñ
[¿¼ÑÐ] ¡¾2026¿¼Ñе÷¼Á¡¿ÖÆÒ©¹¤³Ì 284·Ö ÇóÏà¹Ø×¨Òµµ÷¼ÁÃû¶î +4 Ô¬Û¼Û¼ 2026-03-25 8/400 2026-03-25 14:32 by lbsjt
[¿¼ÑÐ] Çóµ÷¼Á +6 ÑÐÑУ¬½Óµç»° 2026-03-24 7/350 2026-03-24 17:01 by barlinike
[¿¼ÑÐ] 277·ÖÇóµ÷¼Á£¬¿çµ÷²ÄÁÏ +3 ¿¼Ñе÷¼Álxh 2026-03-24 3/150 2026-03-24 13:52 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û