²é¿´: 1340  |  »Ø¸´: 8
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

yuanlh

ľ³æ (СÓÐÃûÆø)

[½»Á÷] Dmol3ÈçºÎʵÏÖÕæ¿Õ²ãÔÚ¼ÆËãºó²»¸Ä±ä

ÀûÓÃDmol3¼ÆËã¶þά½á¹¹Èçʯīϩ,Õæ¿Õ²ã£¨¼´cÖµ£©¸Õ¿ªÊ¼Éè18A£¬¼ÆËãºó±äСÁË¡£ÓÐÈË˵µÄdmol3²»Ö§³Ö¹Ì¶¨×ø±ê£¬¿ÉÔõô×ö²ÅÄܱ£Ö¤Õæ¿Õ²ã²»±ä¡£ÊǼÆËãÍêÔÙ°ÑÕæ¿Õ²ãµ÷»Ø³õʼֵÂð£¨ÍøÓÑÖ¸µãÕâÑù×ö£¬µ«ÎÒ»³ÒÉ£©¡£
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

¾²ÐÄ×öÑо¿
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
6Â¥: Originally posted by yuanlh at 2015-05-12 14:33:46
ÎÒÓÃCastep×ö£¬Ã»ÓÅ»¯Ê¯Ä«½á¹¹£¬É¾³ýÒ»²ãºó£¬¸Ä±äCÖµ£»½¨Á¢3*3³¬°û£»É¾³ýһЩ̼ԭ×Ó£¬¹Ì¶¨CÖµ£»¼¸ºÎÓÅ»¯£¨opti cell ¹´Ñ¡£©£»½á¹ûµÃµ½          a =    7.493753          alpha =   90.000000
                   ...

ÕâÑù²»ÐУ¬Èç¹ûÓÃOptcellµÄ·½·¨×öµÄ»°£¬Ê¯Ä«µÄ½á¹¹Ö»ÄÜÏÈÓÅ»¯£¬Ö®ºóÔÙɾ²ã¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
7Â¥2015-05-12 18:14:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
yuanlh: ½ð±Ò+2, лл»Ø¸´¡£¿ÉÊÇÎÒÏëÓÅ»¯½á¹¹¡£catep¼ÆËãÌ«ÂýÁË£¬ÊÔ×ÅÓÃdemol3×ö£¬Ê×ÏÈÓÅ»¯¶þÎ¬Æ½Ãæ½á¹¹£¬È»ºóÔÚ×öÎü¸½¡£ 2015-05-11 14:33:18
°ÑGeom OptµÄMoreÖеÄOpt cellÈ¥µô£¬ÕâÑùLattice VectorʼÖÕ²»±ä¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
2Â¥2015-05-07 17:21:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ʯīϩÈç¹ûÒª³ÚÔ¥½á¹¹µÄ»°ÒªÃ´¶Ôʯī½øÐо§¸ñµÄÓÅ»¯£¬»òÕßÖ±½Ó¶Ôʯīϩ×ö²»Í¬¾§¸ñ³£ÊýºóÓÃÅ×ÎïÏß²åÖµµÃµ½×î¼Ñ¾§¸ñ³£Êý¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
3Â¥2015-05-11 15:36:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yuanlh

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by ¿¨¿ª·¢·¢ at 2015-05-11 15:36:23
ʯīϩÈç¹ûÒª³ÚÔ¥½á¹¹µÄ»°ÒªÃ´¶Ôʯī½øÐо§¸ñµÄÓÅ»¯£¬»òÕßÖ±½Ó¶Ôʯīϩ×ö²»Í¬¾§¸ñ³£ÊýºóÓÃÅ×ÎïÏß²åÖµµÃµ½×î¼Ñ¾§¸ñ³£Êý¡£

·Ç³£¸ÐлÄãµÄ¹Ø×¢£¬Ð»Ð»£¡£¡£¡
µ«¶ÔÓÚ¡°»òÕßÖ±½Ó¶Ôʯīϩ×ö²»Í¬¾§¸ñ³£ÊýºóÓÃÅ×ÎïÏß²åÖµµÃµ½×î¼Ñ¾§¸ñ³£Êý¡±ÎÒ²»Ì«Ã÷°×¡£
ÎÒûÓÐÓÅ»¯Ê¯Ä«½á¹¹£¬ÊÇÀûÓÃÍøÉÏ´ó¼Ò˵µÄ·½·¨µÃµ½Ê¯Ä«Ï©Ô­°û£¬È»ºóÀ©´óµ½3*3³¬°û£¬ÔÚÕâ¸ö½á¹¹ÖÐɾ³ýһЩԭ×ӵõ½ÓÐȱÏݵÄʯīϩ£¨ÎÒÖ÷ÒªÑо¿Õâ¸ö½á¹¹£©£¬¶ÔÓÚÕâ¸ö½á¹¹²Å¿ªÊ¼ÓÅ»¯£¬È»ºóÔÚÕâ¸öÓÅ»¯½á¹¹ºÃµÄ½á¹¹ÉÏ×öÎü¸½¡£ÎÒÕâÑù×öÊÇ·ñÊÇ´íµÄ¡£
¾²ÐÄ×öÑо¿
4Â¥2015-05-11 18:15:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 332Çóµ÷¼Á +3 ·ï»ËÔº¶¡Õæ 2026-03-20 3/150 2026-03-21 10:27 by luoyongfeng
[¿¼ÑÐ] 316Çóµ÷¼Á +6 ÁºÜçö© 2026-03-19 6/300 2026-03-21 06:32 by Ecowxq666£¡
[¿¼ÑÐ] 310Çóµ÷¼Á +3 baibai1314 2026-03-16 3/150 2026-03-21 03:56 by JourneyLucky
[¿¼ÑÐ] 299Çóµ÷¼Á +6 ¡÷С͸Ã÷* 2026-03-17 6/300 2026-03-21 02:42 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏ 336 Çóµ÷¼Á +3 An@. 2026-03-18 4/200 2026-03-21 01:39 by JourneyLucky
[¿¼ÑÐ] 317Çóµ÷¼Á +8 Éê×ÓÉêÉê 2026-03-19 13/650 2026-03-21 00:09 by Áõ¹úÉ­
[¿¼ÑÐ] 304Çóµ÷¼Á +7 ˾¿Õ. 2026-03-18 7/350 2026-03-20 23:08 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϾ©Àí¹¤´óѧ085701×ÊÔ´Óë»·¾³302·ÖÇóµ÷¼Á +4 ¿ûè÷ÎÀ¶Ó 2026-03-18 6/300 2026-03-20 23:02 by JourneyLucky
[¿¼ÑÐ] 324Çóµ÷¼Á +5 luckyѽѽѽѼ 2026-03-20 5/250 2026-03-20 22:30 by ´ÙÌì³É
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ +8 °²È«Éϰ¶£¡ 2026-03-16 8/400 2026-03-20 22:13 by luoyongfeng
[¿¼ÑÐ] 260Çóµ÷¼Á +3 ÖìÜÆÁÕ 2026-03-20 3/150 2026-03-20 20:35 by ѧԱ8dgXkO
[¿¼ÑÐ] ²ÄÁÏѧÇóµ÷¼Á +4 Stella_Yao 2026-03-20 4/200 2026-03-20 20:28 by ms629
[¿¼ÑÐ] Ò»Ö¾Ô¸ ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +5 @taotao 2026-03-20 5/250 2026-03-20 20:16 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤×¨Ë¶µ÷¼Á +7 heming3743 2026-03-16 7/350 2026-03-20 19:31 by zhukairuo
[¿¼ÑÐ] ¹ãÎ÷´óѧ¼ÒÇÝÒÅ´«ÓýÖÖ¿ÎÌâ×é2026Äê˶ʿÕÐÉú£¨½ÓÊÕ¼ÆËã»úרҵµ÷¼Á£© +3 123°¢±ê 2026-03-17 3/150 2026-03-20 15:58 by ·ÉÐÐçù
[¿¼ÑÐ] ²ÄÁÏѧ˶318Çóµ÷¼Á +5 February_Feb 2026-03-19 5/250 2026-03-19 23:51 by 23Postgrad
[¿¼ÑÐ] 286Çóµ÷¼Á +6 lemonzzn 2026-03-16 10/500 2026-03-19 14:31 by lemonzzn
[¿¼ÑÐ] ²ÄÁϹ¤³Ìר˶µ÷¼Á +5 204818@lcx 2026-03-17 6/300 2026-03-18 22:55 by 204818@lcx
[¿¼ÑÐ] ²ÄÁÏר˶326Çóµ÷¼Á +6 Ä«ìÏæ¦Ý· 2026-03-15 7/350 2026-03-17 17:10 by ruiyingmiao
[¿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
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û