Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 695  |  »Ø¸´: 3

gynan2008

½ð³æ (ÕýʽдÊÖ)

[ÇóÖú] ÓÅ»¯Ô­×ÓºËλÖÃÏ൱ÓÚÓÅ»¯Ô­×ÓλÖÃô£¿

Çë½Ì¸÷λ´óÉñ£¬ÔÚÓÅ»¯½á¹¹µÄ¹ý³ÌÖÐ
Ö»ÏëÓÅ»¯Ô­×ÓλÖ㬲»Ïë¸Ä±äÌå»ý¼°¾§¸ñ²ÎÊý£¬Ñ¡Ôñoptcell=0ÊDz»ÊÇÕýÈ·µÄ£¿
optcell=0 : modify nuclear positions, since ionmov=2, but no cell shape and dimension optimisation.
»»¾ä»°ËµÓÅ»¯Ô­×ÓºËλÖÃÊDz»ÊǾÍÊÇÓÅ»¯Ô­×ÓλÖã¿»¹Çë´óÉñÃDz»ÁßÖ¸½Ì£¬ÀϲËÄñÔÚ´Ëл¹ý£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

̦»¨ÈçÃ×С£¬Ò²Ñ§Äµµ¤¿ª£¡
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

pariah

Í­³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
gynan2008: ½ð±Ò+5, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸, ·Ç³£¸Ðл£¬²»¹ýÎÒ¿´ÁËacellËÆºõÓгöµãÎÊÌ⣬¶¼Ä¬ÈϳÉ1.00000*3ÁË 2013-07-30 11:33:00
Êǵģ¬Äã¿´Ò»¿´ÏÂ×îºóÊä³öµÄxredºÍrprim±È½Ïһϡ£
2Â¥2013-07-30 10:31:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

pariah

Í­³æ (СÓÐÃûÆø)

acellÖ»ÊÇÒ»¸öscale£¬ÄãÒª±È½ÏÓÅ»¯Ç°ºóµÄacell*rprim

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

3Â¥2013-07-31 15:27:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gynan2008

½ð³æ (ÕýʽдÊÖ)

Ëͺ컨һ¶ä
ÒýÓûØÌû:
3Â¥: Originally posted by pariah at 2013-07-31 15:27:08
acellÖ»ÊÇÒ»¸öscale£¬ÄãÒª±È½ÏÓÅ»¯Ç°ºóµÄacell*rprim

ºÃµÄ£¬·Ç³£¸Ðл£¡£¡£¡
̦»¨ÈçÃ×С£¬Ò²Ñ§Äµµ¤¿ª£¡
4Â¥2013-08-01 10:03:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ gynan2008 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 335Çóµ÷¼Á +19 ÏëÉϰ¶Ñ½£¡£¡ 2026-04-12 20/1000 2026-04-14 13:32 by µÚÒ»ÌìºÃ
[¿¼ÑÐ] ʳƷÓëÓªÑø£¨0955£©271Çóµ÷¼Á +15 Éý¸ñ°¢´ï 2026-04-12 16/800 2026-04-14 13:18 by ¸¡Èô_°²Éú
[¿¼ÑÐ] ¿¼ÑÐÇóµ÷¼Á +12 ×ÓľÄÅ 2026-04-12 13/650 2026-04-14 01:19 by Íõ¬Bè±
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖÐÄÏ´óѧ 0855 »úе 286 Çóµ÷¼Á +11 ²»»á³ÔÈâ 2026-04-12 11/550 2026-04-13 21:59 by bljnqdcc
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£©×ö¹ý·Ö×ÓʵÑé +9 ÏàÐűػá¹ââÍòÕ 2026-04-07 10/500 2026-04-13 10:20 by ¿Éµ­²»¿ÉÍü
[¿¼ÑÐ] 368»¯Ñ§Çóµ÷¼Á +14 wwwwabcde 2026-04-07 15/750 2026-04-13 08:36 by lhj2009
[¿¼ÑÐ] Ò»Ö¾Ô¸Ö£ÖÝ´óѧ 22408 305·ÖÇóµ÷¼Á +5 °²Ð¡Âúzzz 2026-04-08 5/250 2026-04-12 00:41 by À¶ÔÆË¼Óê
[¿¼ÑÐ] »¯¹¤µ÷¼ÁÇóµ¼Ê¦ÊÕÁô£¡Ò»Ö¾Ô¸Ê§Àû£¬Ì¤Êµ¿Ï¸É£¬ÓÐÖ²ÎïÌáÈ¡¿ÆÑо­Àú +20 yzyzx 2026-04-09 21/1050 2026-04-12 00:12 by ССССÀ²À²À²
[¿¼ÑÐ] 296Çóµ÷¼Á +8 Íô£¡£¿£¡ 2026-04-09 8/400 2026-04-11 21:02 by ÄæË®³Ë·ç
[½Ìʦ֮¼Ò] ÇëÎʵØÀí¡¢Ò£¸Ð·½Ã棬¿ÉÒÔ×öÄÄЩºáÏòÏîÄ¿°¡£¬×ÝÏòÍê²»³É¿¼ºË°¡ +3 ½õÒÂÎÀº®Õ½ 2026-04-07 5/250 2026-04-11 20:51 by Ô¥½·
[¿¼ÑÐ] 296Çóµ÷¼Á +14 Íô£¡£¿£¡ 2026-04-08 15/750 2026-04-11 20:28 by dongdian1
[¿¼ÑÐ] 085501»úеר˶ 302·Ö ²»ÌôרҵÇóµ÷¼Á +7 Íôij. 2026-04-09 7/350 2026-04-11 14:37 by luhong1990
[¿¼ÑÐ] 085410 273·Öµ÷¼Á +4 X1999 2026-04-09 4/200 2026-04-11 13:05 by pies112
[¿¼ÑÐ] 087100³õÊÔ311Çóµ÷¼Á +4 ÈÎÑÅÇÙ 2026-04-09 4/200 2026-04-11 10:33 by zhq0425
[¿¼ÑÐ] 283Çóµ÷¼Á£¬¹¤¿Æ£¡ +12 ËÕ´òË®7777 2026-04-08 12/600 2026-04-11 10:28 by ÄæË®³Ë·ç
[¿¼ÑÐ] 346£¬¹¤¿ÆÇóµ÷¼Á +3 moser233 2026-04-09 3/150 2026-04-11 10:04 by zhq0425
[¿¼ÑÐ] 302·ÖÇóµ÷¼Á +9 ·²ÓïÆíÔ¸ 2026-04-08 10/500 2026-04-10 23:26 by 314126402
[¿¼ÑÐ] ±¾¿Æ211 ¹¤¿Æ085400 280·ÖÇóµ÷¼Á ¿É¿çרҵ +3 LZH£¨µÈ´ýµ÷¼ÁÖÐ 2026-04-09 3/150 2026-04-09 21:29 by wutongshun
[¿¼ÑÐ] ¿¼Ñе÷¼Á-²ÄÁÏÀà-284 +28 Ïë»»ÊÖ»ú²»Ïë½âÊ 2026-04-08 28/1400 2026-04-09 20:08 by µ¹Êý321?
[¿¼ÑÐ] 086000ÉúÎïÓëÒ½Ò©µ÷¼Á +7 awwwwwooooo 2026-04-09 7/350 2026-04-09 13:31 by ±±¼«159263
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û