²é¿´: 5946  |  »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

suyi20466975

ÖÁ×ðľ³æ (ÕýʽдÊÖ)

½íàþ½«¾ü

¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
franch: ½ð±Ò+2, лл»ØÌû½»Á÷¡£¡£¡£ 2012-05-07 12:20:43
ÒýÓûØÌû:
1178223Â¥: Originally posted by yqkwww at 2012-05-07 09:23:23:
ÎÒÕâÑùÑ¡ÁË£¬»¹ÊÇ»ÒÉ«£¬²»ÄÜÑ¡°¡£¡Çó½âÊÍ¡¤¡¤¡¤¡¤¡¤¡¤¡¤¡¤¡¤¡¤

¿ÉÄÜÊÇ£¬ÄãÔÚ¼ÆËãµÄʱºòûÓй´Ñ¡PDOS
Everythingwillbechanged!
9Â¥2012-05-07 10:44:24
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

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

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
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á +3 °µÓ¿afhb 2026-03-16 3/150 2026-03-20 00:28 by ºÓÄÏ´óѧУÓÑ
[¿¼ÑÐ] ²ÄÁÏѧ˶318Çóµ÷¼Á +5 February_Feb 2026-03-19 5/250 2026-03-19 23:51 by 23Postgrad
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤µ÷¼Á 324·Ö +10 llllkkkhh 2026-03-18 12/600 2026-03-19 14:33 by llllkkkhh
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸:ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶£¬×Ü·Ö289·Ö +3 @taotao 2026-03-19 3/150 2026-03-19 14:07 by peike
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +5 pupcoco 2026-03-17 8/400 2026-03-19 13:58 by houyaoxu
[¿¼ÑÐ] 332Çóµ÷¼Á +3 ydfyh 2026-03-17 3/150 2026-03-19 10:14 by ¹¦·ò·è¿ñ
[¿¼ÑÐ] 311Çóµ÷¼Á +11 ¶¬Ê®Èý 2026-03-15 12/600 2026-03-18 14:36 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] ²ÄÁÏר˶306Ó¢Ò»Êý¶þ +10 z1z2z3879 2026-03-16 13/650 2026-03-18 14:20 by 007_lilei
[¿¼ÑÐ] 280Çóµ÷¼Á +6 ¹¾ààÏþÏþ 2026-03-18 7/350 2026-03-18 11:25 by Î޼ʵIJÝÔ­
[¿¼²©] »·¾³ÁìÓòÈ«¹úÖØµãʵÑéÊÒÕÐÊÕ²©Ê¿1-2Ãû +3 QGZDSYS 2026-03-13 5/250 2026-03-18 11:13 by QGZDSYS
[¿¼ÑÐ] ÉúÎïѧ071000 329·ÖÇóµ÷¼Á +3 ÎÒ°®ÉúÎïÉúÎﰮΠ2026-03-17 3/150 2026-03-18 10:12 by macy2011
[¿¼ÑÐ] 265Çóµ÷¼Á +3 ÁºÁºÐ£Ð£ 2026-03-17 3/150 2026-03-18 09:12 by zhukairuo
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼ÑÐ] 293Çóµ÷¼Á +11 zjlµÄºÅ 2026-03-16 16/800 2026-03-18 08:10 by zhukairuo
[»ù½ðÉêÇë] ±»ÎÒÑÔÖУºÐÂÄ£°å²»Ç¿µ÷¸ñʽÁË£¬¼Ùר¼Ò¿ªÊ¼¹Ü¸ñʽÁË +4 beefly 2026-03-14 4/200 2026-03-17 22:04 by »ÆÄñÓÚ·ÉChao
[¿¼ÑÐ] 268Çóµ÷¼Á +8 Ò»¶¨ÓÐѧÉÏ- 2026-03-14 9/450 2026-03-17 17:47 by laoshidan
[¿¼ÑÐ] 308Çóµ÷¼Á +4 ÊÇLupa°¡ 2026-03-16 4/200 2026-03-17 17:12 by ruiyingmiao
[¿¼ÑÐ] 085601Çóµ÷¼Á +4 Du.11 2026-03-16 4/200 2026-03-17 17:08 by ruiyingmiao
[¿¼ÑÐ] Ò»Ö¾Ô¸ËÕÖÝ´óѧ²ÄÁϹ¤³Ì£¨085601£©×¨Ë¶ÓпÆÑо­ÀúÈýÏî¹ú½±Á½¸öʵÓÃÐÍרÀûÒ»ÏîÊ¡¼¶Á¢Ïî +6 ´ó»ðɽС»ðɽ 2026-03-16 8/400 2026-03-17 15:05 by ÎÞи¿É»÷111
[¿¼ÑÐ] 302Çóµ÷¼Á +4 С¼Öͬѧ123 2026-03-15 8/400 2026-03-17 10:33 by С¼Öͬѧ123
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û