²é¿´: 2534  |  »Ø¸´: 10
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

xiongb123456

Í­³æ (СÓÐÃûÆø)

[ÇóÖú] nebÓÅ»¯½áÊø ¼ÆËãÆµÂÊ INCARÓ¦¸ÃÔõô¸Ä£¿

ÎÒneb¼ÆËãÍêÁË ÊÕÁ²ÁË
È»ºóÎÒÕÒµ½ÁËÄǸösaddle point
È»ºóÎÒÏë¿´¿´Õâ¸ö½á¹¹µÄƵÂÊÊÇ·ñÕýÈ·
INCARÓ¦¸ÃÔõô¸Ä£¿
ÎÒµÄ×ö·¨ÊǰÑnebËãºÃµÄÎļþ¼ÐÖеÄCONTCARÈ¡³öÀ´¸ÄÃûΪPOSCAR
È»ºóPOTCARºÍKPOINTS²»±ä
INCARÖн«NSW¸ÄΪ0£¨Ö®Ç°¼ÆËãNEBʱÉèµÄÊÇ2000£©         
IBRION¸ÄΪ5£¨ÔÚÊÖ²áÉÏ¿´µ½Õâ¸öÊǼÆËãÆµÂʵģ©
ÇëÎÊÊDz»ÊÇÖ»ÐèÒª¸ÃÕâô¶àÄÅ£¿
»¹ÓÐʲôÆäËûÐèÒª¸ÄÕýµÄÂð£¿
Ï£Íû³æÓÑÃǽ̽ÌÎÒ Ð»Ð»
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

xiongb123456

Í­³æ (СÓÐÃûÆø)

ËÍÏÊ»¨Ò»¶ä
ÒýÓûØÌû:
7Â¥: Originally posted by huangguiyang at 2012-05-30 23:28:58
ËãʲôƵÂÊѽ

ºÁÎÞ±ØÒªÄØ¡£

³ý·ÇÊÇÒª¿¼ÂÇÕñ¶¯ìضÔÊÆÀݵÄÓ°Ïì¡£

Èç¹ûÁ¦µÄÊÕÁ²¾«¶È×ã¹»£¨-0.01)£¬ÏÂÒ»²½¾ÍÊǼì²é¾µÏñµÄÊýÁ¿ÊÇ·ñ×ã¹»ÁË¡£

lzÓ¦¸ÃÈ¥´óÖÂÁ˽âÒ»ÏÂnebµÄÔ­Àí£¬ÆäʵÊǺܼòµ¥µÄ¡£Á˽âÁËÔ­ÀíÖ®ºó ...

ÇëÎÊÓÐʲôÎÄÏ×½²ÊöÁËÕâ·½ÃæµÄÔ­ÀíÂð£¿
ÎÒ»¹ÊǸö±È½Ï²ËµÄ²ËÄñ ¿ÉÒÔ·¢Ò»Ð©Õâ·½ÃæÓйصÄ×ÊÁϺÍÎÄÏ׸øÎÒ¿´¿´Âð£¿
9Â¥2012-06-01 09:30:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 11 ¸ö»Ø´ð

fengzxm

гæ (³õÈëÎÄ̳)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
liliangfang: ½ð±Ò+1, лл½»Á÷ 2012-05-29 09:05:09
xiongb123456: ½ð±Ò+5, ¡ïÓаïÖú 2012-05-29 12:31:17
NSW=1
IBRION=5
NFREE=2
POTIM=0.05
Èç¹ûÄãʹÓõÄvaspΪ5.2°æ±¾£¬¸ÄIBRIONΪ6£¬vasp»áΪÄãѰÕÒÌåϵ¶Ô³ÆÐÔ£¬¿ÉÒÔ¼«´ó¼õÉÙ¼ÆËãÁ¿
2Â¥2012-05-28 21:39:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wlctcl

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
liliangfang: ½ð±Ò-1, Î¥¹æ´æµµ, ·ÇÓ¦ÖúÇëÎðÑ¡ÔñÓ¦Öú»ØÌû£¬Ð»Ð»ºÏ×÷ 2012-05-29 09:09:54
sorry£¬²»Äܽâ´ð£¬Ö»ÎªÇóÒ»½ð±Ò£¬Ï¸ö¶«Î÷²¿ÈÝÒ×°¡
ÃÎÏë×ÅÓÐÒ»ÌìÄÜÕªÏÂÒ»¿ÅÌìÉϵÄÐÇÐÇ
3Â¥2012-05-28 22:19:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ufo991

Ìú³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by fengzxm at 2012-05-28 21:39:50
NSW=1
IBRION=5
NFREE=2
POTIM=0.05
Èç¹ûÄãʹÓõÄvaspΪ5.2°æ±¾£¬¸ÄIBRIONΪ6£¬vasp»áΪÄãѰÕÒÌåϵ¶Ô³ÆÐÔ£¬¿ÉÒÔ¼«´ó¼õÉÙ¼ÆËãÁ¿

ÇëÎÊISIFµÄÉèÖÃÒÔ¼°NSW=1»òÆäËû·ÇÁãÖµ£¬¶Ô½á¹ûÓÐÓ°ÏìÂð£¿Èô¼ÆËã24¸öÔ­×Ó£¬Ó¦¸ÃÓÐ72¸öÖµ£¬ºóÃæ³öÏÖ3¸öÐ鯵£¨´óСÔÚ28.068104 cm-1 ×óÓÒ£©Ôõô½âÊÍ£¿ÁãµãÄÜÊǰÑÕâ72¸öÖµ¶¼Ïà¼Ó¼ÆËãÂлл£¡
4Â¥2012-05-29 10:28:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 085601Çóµ÷¼Á +3 Du.11 2026-03-16 3/150 2026-03-16 20:42 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 326Çóµ÷¼Á +4 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 7/350 2026-03-16 17:11 by ŵ±´¶û»¯Ñ§½±êéê
[»ù½ðÉêÇë] ½ñÄêµÄ¹ú»ù½ðÊÇ´ò·ÖÖÆÂ𣿠50+3 zhanghaozhu 2026-03-14 3/150 2026-03-16 17:07 by ±±¾©À³ÒðÈóÉ«
[¿¼ÑÐ] 277²ÄÁÏ¿ÆÑ§Ó빤³Ì080500Çóµ÷¼Á +3 ×ÔÓɼå±ý¹û×Ó 2026-03-16 3/150 2026-03-16 14:10 by ÔËÆøyunqi
[¿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] ²ÄÁϹ¤³Ìר˶274Ò»Ö¾Ô¸211Çóµ÷¼Á +5 Ñ¦ÔÆÅô 2026-03-15 5/250 2026-03-15 20:38 by Logic2024
[¿¼ÑÐ] 274Çóµ÷¼Á +4 ʱ¼äµã 2026-03-13 4/200 2026-03-15 15:29 by Rambo13
[¿¼ÑÐ] 080500£¬²ÄÁÏѧ˶302·ÖÇóµ÷¼ÁѧУ +4 ³õʶ¿ÉÀÖ 2026-03-14 5/250 2026-03-14 21:08 by peike
[¿¼ÑÐ] 297Çóµ÷¼Á +4 ѧº£Æ¯²´ 2026-03-13 4/200 2026-03-14 11:51 by ÈÈÇéɳĮ
[¿¼ÑÐ] 266Çóµ÷¼Á +4 ѧԱ97LZgn 2026-03-13 4/200 2026-03-14 08:37 by zhukairuo
[¿¼ÑÐ] ÔÆÄϲƾ­´óѧÐÅϢѧԺ¼ÆËã»úѧ˶ר˶ѧλµã +3 zjptai 2026-03-10 5/250 2026-03-14 01:23 by ·ÉÐÐçù
[¿¼ÑÐ] ÕÐÊÕ0805£¨²ÄÁÏ£©µ÷¼Á +3 18595523086 2026-03-13 3/150 2026-03-14 00:33 by 123%¡¢
[¿¼ÑÐ] 311Çóµ÷¼Á +5 Å£ÈéÌǵĿ¨¿¨ 2026-03-10 5/250 2026-03-14 00:05 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏר˶288·ÖÇóµ÷¼Á Ò»Ö¾Ô¸211 +4 ÔÚ¼ÒÏëÄã 2026-03-11 4/200 2026-03-13 22:49 by JourneyLucky
[¿¼ÑÐ] 26µ÷¼Á/²ÄÁÏ¿ÆÑ§Ó빤³Ì/×Ü·Ö295/ÇóÊÕÁô +9 2026µ÷¼ÁÏÀ 2026-03-12 9/450 2026-03-13 20:46 by 18595523086
[¿¼ÑÐ] 328»¯¹¤×¨Ë¶Çóµ÷¼Á +4 ¡££¬¡££¬¡££¬¡£i 2026-03-12 4/200 2026-03-13 14:44 by JourneyLucky
[¿¼ÑÐ] 289Çóµ÷¼Á +3 ÀîÕþÓ¨ 2026-03-12 3/150 2026-03-13 11:02 by Çóµ÷¼Ázz
[¿¼ÑÐ] 341Çóµ÷¼Á +4 µ·µ°ÖíÖí 2026-03-11 4/200 2026-03-12 14:47 by ruiyingmiao
[¿¼²©] ¶Á²©ÉêÇë +5 ¸Ðdd 2026-03-10 7/350 2026-03-11 17:02 by QGZDSYS
[¿¼ÑÐ] ´óÁ¬´óѧ»¯Ñ§×¨ÒµÑо¿Éúµ÷¼Á +3 ç÷¾Ã. 2026-03-10 8/400 2026-03-11 10:02 by ç÷¾Ã.
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û