Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1030  |  »Ø¸´: 7

chengliping

Í­³æ (СÓÐÃûÆø)

[ÇóÖú] ÓÅ»¯¾§°û

vaspÓÅ»¯¾§°û£¬ÓÃMS¹¹Ôì¾§°ûsave files ʱÊDZ£´æÎªprimitiive cell»¹ÊÇconventional cell£¿ÕâÁ½ÕßÓÅ»¯½á¹ûÓÐÇø±ðÂð£¿ÔÚ½øÐÐʵÑéʱҪѡȡÄÄÖÖºÃÄØ£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

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

52nana

Ìú³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-11-24 10:35:45
ÓÅ»¯½á¹ûÃ»Ê²Ã´Çø±ð£¬Ê¹ÓÃprimitiive cell¿ÉÒÔ¸ü¿ìµØÍê³É¼ÆË㣬µ«ÊÇprimitiive cell²»±ãÓÚ·ÖÎö½á¹¹Ê²Ã´µÄ£¬Õâ¸öʱºòÐèÒªÔÚ¼ÆËãÍê³ÉºóתΪconventional cell½øÐзÖÎö
2Â¥2011-11-23 14:37:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chengliping

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by 52nana at 2011-11-23 14:37:57:
ÓÅ»¯½á¹ûÃ»Ê²Ã´Çø±ð£¬Ê¹ÓÃprimitiive cell¿ÉÒÔ¸ü¿ìµØÍê³É¼ÆË㣬µ«ÊÇprimitiive cell²»±ãÓÚ·ÖÎö½á¹¹Ê²Ã´µÄ£¬Õâ¸öʱºòÐèÒªÔÚ¼ÆËãÍê³ÉºóתΪconventional cell½øÐзÖÎö

ÄÇÔõô°ÑËüת»¯Îªconventional cell ÄØ£¿¾ßÌå²½ÖèÔõô×ö£¿
ÎÒÓÃvesta°ÑÓÅ»¯¼ÆËãµÃµ½poscarÁí´æÎª .cif¸ñʽ£¬È»ºóÓÃMS´ò¿ª£¬´Ëʱconventional cell ¼üÊÇ»ÒÉ«µÄ¡£
3Â¥2011-11-23 16:54:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

52nana

Ìú³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-11-24 10:35:55
ÒýÓûØÌû:
3Â¥: Originally posted by chengliping at 2011-11-23 16:54:46:
ÄÇÔõô°ÑËüת»¯Îªconventional cell ÄØ£¿¾ßÌå²½ÖèÔõô×ö£¿
ÎÒÓÃvesta°ÑÓÅ»¯¼ÆËãµÃµ½poscarÁí´æÎª .cif¸ñʽ£¬È»ºóÓÃMS´ò¿ª£¬´Ëʱconventional cell ¼üÊÇ»ÒÉ«µÄ¡£

ûÓùýÄã˵µÄvesta£¬Äã¿ÉÒÔÊÔÊÔÔÚMS´ò¿ªºófind Symmetry£¬È»ºóimpose Symmetry£¬ÔÙ¿´¿´conventional cellÊÇ·ñ¿ÉÓÃ
4Â¥2011-11-24 10:22:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chengliping

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by 52nana at 2011-11-24 10:22:49:
ûÓùýÄã˵µÄvesta£¬Äã¿ÉÒÔÊÔÊÔÔÚMS´ò¿ªºófind Symmetry£¬È»ºóimpose Symmetry£¬ÔÙ¿´¿´conventional cellÊÇ·ñ¿ÉÓÃ

¶÷£¬ÕÕÄãµÄ·½·¨×öÁ˳ÉΪconwentional cell ÁË£¬ÕâÑùµÃµ½µÄ¾§°ûºÍ´Ó¿ªÊ¼ÓÅ»¯
conwentional cell ¾§°ûµÃµ½µÄ½á¹ûÒ»ÖÂÂð£¿ÔÚ¼ÆËã̬ÃܶȺ͵çºÉÃܶÈʱҪѡȡÄÄÖÖºÃÄØ£¿Ê×ÏÈposcar¾Í²»Ò»ÑùÁË¡£
5Â¥2011-11-24 11:29:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

52nana

Ìú³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï
uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-11-24 18:29:56
youzhizhe(½ð±Ò+3): лл½»Á÷¡£ 2011-11-24 23:12:36
chengliping(½ð±Ò+4): ·Ç³£¸Ðл£¡ 2011-11-28 14:55:04
ÒýÓûØÌû:
5Â¥: Originally posted by chengliping at 2011-11-24 11:29:18:
¶÷£¬ÕÕÄãµÄ·½·¨×öÁ˳ÉΪconwentional cell ÁË£¬ÕâÑùµÃµ½µÄ¾§°ûºÍ´Ó¿ªÊ¼ÓÅ»¯
conwentional cell ¾§°ûµÃµ½µÄ½á¹ûÒ»ÖÂÂð£¿ÔÚ¼ÆËã̬ÃܶȺ͵çºÉÃܶÈʱҪѡȡÄÄÖÖºÃÄØ£¿Ê×ÏÈposcar¾Í²»Ò»ÑùÁË¡£

ÄãÊÇʹÓÃVaspÓÅ»¯MS½¨Á¢µÄ½á¹¹£¬ÓÅ»¯Íê³Éºó£¬Ôٻص½MSÖмÆËã̬ÃܶȺ͵çºÉÃܶÈô£¿»¹ÊÇÖ»ÊǽèÖúMS½¨Á¢½á¹¹£¬½á¹¹ÓÅ»¯ºÍÐÔÖʼÆËã¶¼ÔÚVaspÖнøÐУ¿
Èç¹ûÊÇǰÕߣ¬Ê¹ÓÃprimitive cell¼ÆËãûÎÊÌ⣬ºÍconventional cell½á¹û²»»áÓÐʲô²»Ò»Ñù£¬ÓÃprimitive cell¼ÆËãÍê³ÉºóתΪconventional cell·ÖÎö¾ÍÐÐÁË¡£²»¹ýÔÚ¼ÆËãÄÜ´øÊ±»áÒòΪÁ½ÖÖcellµÄkµã·¾¶²»Í¬¶øÓв»Í¬£¬¾ßÌåÔõÑùÎÒÒ²²»ÊǺÜÇå³þ£¬Ã»ÓÃprimitive cell¼ÆËã¹ýÄÜ´ø¡£Äã¿ÉÒÔÓÃÄãµÄ¼ÆËãÌåϵÔÚ²»¸ßµÄ¾«¶ÈÏÂ×ö¸ö¶Ô±È¿´¿´¡£
Èç¹ûÊǺóÕߣ¬ÎҾͲ»Çå³þÁË¡£
¶ÔÓÚǰÕߣ¬Èç¹ûÄãµÄÌåϵ½Ï´ó£¬Ê¹ÓÃprimitive cell¼ÆËã»áÓÐЧµØ¼õÉÙ¼ÆËã×ÊÔ´ºÍʱ¼äÏûºÄ¡£
6Â¥2011-11-24 14:44:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chengliping

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
6Â¥: Originally posted by 52nana at 2011-11-24 14:44:56:
ÄãÊÇʹÓÃVaspÓÅ»¯MS½¨Á¢µÄ½á¹¹£¬ÓÅ»¯Íê³Éºó£¬Ôٻص½MSÖмÆËã̬ÃܶȺ͵çºÉÃܶÈô£¿»¹ÊÇÖ»ÊǽèÖúMS½¨Á¢½á¹¹£¬½á¹¹ÓÅ»¯ºÍÐÔÖʼÆËã¶¼ÔÚVaspÖнøÐУ¿
Èç¹ûÊÇǰÕߣ¬Ê¹ÓÃprimitive cell¼ÆËãûÎÊÌ⣬ºÍconventional cel ...

Ŷ£¬ÎÒÓõÄÊǺóÕߣ¬Ä¿Ç°ÓÃvasp²â k µãÄØ£¬²ÉÓõÄconwentional cell £¬ÒѾ­ËãÁËÈýÌìÁË£¬½á¹û»¹Ã»³öÀ´¡£¾ÍÊÇÏëÎÊÎÊ¿ÉÒÔÓÃvaspÓÅ»¯¼ÆËãprimitive cell ¿ÉÒÔÂð£¿
7Â¥2011-11-25 08:39:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

52nana

Ìú³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
uuv2010(½ð±Ò+1): »¶Ó­²Î¼Ó½»Á÷ 2011-11-25 13:26:08
ÒýÓûØÌû:
7Â¥: Originally posted by chengliping at 2011-11-25 08:39:56:
Ŷ£¬ÎÒÓõÄÊǺóÕߣ¬Ä¿Ç°ÓÃvasp²â k µãÄØ£¬²ÉÓõÄconwentional cell £¬ÒѾ­ËãÁËÈýÌìÁË£¬½á¹û»¹Ã»³öÀ´¡£¾ÍÊÇÏëÎÊÎÊ¿ÉÒÔÓÃvaspÓÅ»¯¼ÆËãprimitive cell ¿ÉÒÔÂð£¿

Ó¦¸ÃÊÇ¿ÉÒԵģ¬Äã¿ÉÒÔÊÔÊÔ¿´
8Â¥2011-11-25 13:20:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ chengliping µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 285Çóµ÷¼Á +5 ¶ñ·¨´ó¶þµÄÆøÎ¶ß 2026-04-05 8/400 2026-04-07 23:37 by shanqishi
[¿¼ÑÐ] 0703×Ü·Ö331Çóµ÷¼Á +16 ZY-05 2026-04-04 20/1000 2026-04-07 18:00 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ÐŹ¤Ëù11408 340·Ö ±¾¿ÆÎ÷°²½»´ó×Ô¶¯»¯ +3 moontrek 2026-04-06 3/150 2026-04-07 09:56 by chongya
[¿¼ÑÐ] 081200-11408-367ѧ˶Çóµ÷¼Á +4 1_2_3111 2026-04-06 4/200 2026-04-07 08:13 by jp9609
[¿¼ÑÐ] Çóµ÷¼Á +11 xzghyuj 2026-04-04 11/550 2026-04-06 11:49 by lijunpoly
[¿¼ÑÐ] ¿¼Ñе÷¼Á +5 ÃÀÀöµÄyouth_ 2026-04-04 6/300 2026-04-06 06:57 by houyaoxu
[¿¼ÑÐ] ÉúÎïÓëÒ½Ò©µ÷¼Á +4 Ê®Æßsa 2026-04-05 4/200 2026-04-05 20:05 by lys0704
[¿¼ÑÐ] Ò»Ö¾Ô¸9²ÄÁÏѧ˶297ÒѹýÁù¼¶Çóµ÷¼ÁÍÆ¼ö +11 adaie 2026-04-04 12/600 2026-04-05 19:04 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 284Çóµ÷¼Á +7 Ðìͬѧ_001 2026-04-04 13/650 2026-04-05 17:19 by yulian1987
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +12 Ò»ÑùYWY 2026-04-04 12/600 2026-04-05 08:24 by 544594351
[¿¼ÑÐ] 26¿¼Ñе÷¼Á0710 0860 +9 ²¹²¹²»²¹ 2026-04-03 14/700 2026-04-04 23:32 by ¹û¶³´óÍõ
[¿¼ÑÐ] 325Çóµ÷¼Á +4 ´º·ç²»½èÒâ 2026-04-04 4/200 2026-04-04 22:08 by à£à£à£0119
[¿¼ÑÐ] ²ÄÁÏ295 +13 СӢ11 2026-04-03 14/700 2026-04-04 09:02 by À´¿´Á÷ÐÇÓê10
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì¿¼ÑÐ +10 Õü¾ÈÆ¤ÌØÍÐÏÈÉú 2026-04-02 10/500 2026-04-03 23:57 by userper
[¿¼ÑÐ] 336Çóµ÷¼Á +8 kiyy 2026-04-01 8/400 2026-04-03 19:41 by lijunpoly
[¿¼ÑÐ] 285Çóµ÷¼Á +5 AZMK 2026-04-03 8/400 2026-04-03 18:17 by AZMK
[¿¼ÑÐ] 338Çóµ÷¼Á +7 êɹ¦? 2026-04-03 7/350 2026-04-03 16:46 by wxiongid
[¿¼ÑÐ] Çóµ÷¼Á +4 15064154688 2026-04-03 5/250 2026-04-03 15:07 by zrongyan
[¿¼ÑÐ] ½¨»·£¬ÄÜÔ´£¬ÍÁľÀÏʦ·¹ý¿´Ò»¿´£¡£¡£¡ +5 ºÙºÙuu 2026-04-01 5/250 2026-04-03 11:47 by znian
[¿¼ÑÐ] »·¾³¹¤³Ìµ÷¼Á +9 hyzzzzzzz. 2026-04-01 9/450 2026-04-01 14:20 by salamander`
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û