±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 3314  |  »Ø¸´: 15
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

muzi1984

ľ³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú¡¿(energies not corrected for finite basis set) ??

´ó¼ÒÓÃCASTEP¼ÆËãµÄʱºòÓÐûÓгöÏÖÕâÖÖ½á¹û£¿
(energies not corrected for finite basis set)

µ½µ×Ôõô½â¾ö£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

muzi1984

ľ³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by babaleo at 2011-03-08 21:14:30:
MS »á×Ô¶¯ÔÚÄãÉèµÄEcut¸½½ü¼ÆËãÒòÓÐÏÞbasis setËùÖÁ¿ÉÄÜÎó²î£¬ÕâÀïʱ˵û¼ÓУÕýʱµÄÄÜÁ¿£¬ ÔÙÍùÏ£¬Ó¦¸ÃÄÜÕÒµ½¼ÓÁ˽ÏÕýºóµÄÄÜÁ¿¡£

¼ÆËãµ½ÕâÒ»²½Ëã²»ËãÊÕÁ²ÁË£¿
5Â¥2011-03-09 08:33:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 16 ¸ö»Ø´ð

qiudong1009

½ð³æ (СÓÐÃûÆø)


¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zzy870720z(½ð±Ò+1): ллÌáʾ 2011-03-08 10:27:13
ÕâÃ²ËÆÊÇ»¹Ã»ÓÐÊÕÁ²µÄÌáʾ£¬Ôٵȵȿ´~
2Â¥2011-03-08 10:15:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

muzi1984

ľ³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by qiudong1009 at 2011-03-08 10:15:06:
ÕâÃ²ËÆÊÇ»¹Ã»ÓÐÊÕÁ²µÄÌáʾ£¬Ôٵȵȿ´~

µ«Êǵ¯³öµÄ¶Ô»°¿òÏÔʾÒѾ­ succesful£­completed£¬Ó¦¸ÃÊÇÍê³ÉÁ˰ɣ¬ÊDz»ÊDzÎÊýÉèÖÃÎÊÌ⣿
3Â¥2011-03-08 10:30:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

babaleo

ľ³æ (ÕýʽдÊÖ)


¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zzy870720z(½ð±Ò+2): ллָµã 2011-03-08 22:56:12
muzi1984(½ð±Ò+5): ºÃ 2011-03-11 14:56:45
MS »á×Ô¶¯ÔÚÄãÉèµÄEcut¸½½ü¼ÆËãÒòÓÐÏÞbasis setËùÖÁ¿ÉÄÜÎó²î£¬ÕâÀïʱ˵û¼ÓУÕýʱµÄÄÜÁ¿£¬ ÔÙÍùÏ£¬Ó¦¸ÃÄÜÕÒµ½¼ÓÁ˽ÏÕýºóµÄÄÜÁ¿¡£
4Â¥2011-03-08 21:14:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 304Çóµ÷¼Á£¨085602£¬¹ýËļ¶£¬Ò»Ö¾Ô¸985£© +17 »¯¹¤ÈË999 2026-04-04 17/850 2026-04-07 02:12 by BruceLiu320
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +12 Ò»ÑùYWY 2026-04-05 13/650 2026-04-06 15:38 by lin-da
[¿¼ÑÐ] Çóµ÷¼Áµ½²ÄÁÏ +5 ³Ì9915 2026-04-06 5/250 2026-04-06 15:21 by yulian1987
[¿¼ÑÐ] Çóµ÷¼Á +10 chenxrlkx 2026-04-05 10/500 2026-04-06 11:31 by Öí»á·É
[¿¼ÑÐ] ¹¤¿Æ08-»úеר˶-Çóµ÷¼Á +3 À×Å··ÉÌß 2026-04-02 3/150 2026-04-05 18:49 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ²ÄÁÏ»¯¹¤306·ÖÕÒºÏÊʵ÷¼Á +14 ²×º£ÇáÖÛe 2026-04-04 14/700 2026-04-05 09:53 by ÖìÔÆ»¢202
[¿¼ÑÐ] 282µç×ÓÐÅÏ¢0854ר˶µ÷¼Á +4 202451007219 2026-04-02 6/300 2026-04-04 21:55 by laoshidan
[¿¼ÑÐ] 319Çóµ÷¼Á +4 ÐÇÐDz»Õ£ÑÛà¶ 2026-04-03 4/200 2026-04-04 16:25 by ÖзÉÔº¿Õ¹ÜѧԺÑ
[¿¼ÑÐ] 309Çóµ÷¼Á +6 ÁõÁõÁõ1231 2026-04-02 7/350 2026-04-04 13:41 by liucky
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¿Æ¼¼´óѧ²ÄÁϹ¤³Ì085601£¬Çóµ÷¼Á +17 cdyw 2026-04-02 18/900 2026-04-04 11:14 by w_xuqing
[¿¼ÑÐ] 266Çóµ÷¼Á +8 ѧԱ97LZgn 2026-04-03 8/400 2026-04-04 09:02 by 20021109
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì339Çóµ÷¼Á +12 hyz0119 2026-03-31 13/650 2026-04-03 18:33 by lsÁõ˧
[¿¼ÑÐ] Çóµ÷¼Á +9 akdhjs 2026-03-31 11/550 2026-04-03 13:32 by akdhjs
[¿¼ÑÐ] 312Çóµ÷¼Á +6 ССī123 2026-04-02 7/350 2026-04-03 07:32 by jsw79
[¿¼ÑÐ] 085600£¬320·ÖÇóµ÷¼Á +6 ´ó²öС×Ó 2026-04-02 6/300 2026-04-02 21:54 by dongzh2009
[¿¼ÑÐ] 22408 266Çóµ÷¼Á +3 masss11222 2026-04-02 3/150 2026-04-02 18:11 by ±ÊÂä½õÖÝ
[¿¼ÑÐ] 282Çóµ÷¼Á +13 ºôÎü¶¼ÊǼõ·Ê 2026-04-01 13/650 2026-04-02 14:10 by baoball
[¿¼ÑÐ] 0856³õÊÔ324·ÖÇóµ÷¼Á +6 ÏëÉÏѧÇóµ÷ 2026-04-01 6/300 2026-04-02 11:42 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] Çó0861½»Í¨ÔËÊäר˶or²ÄÁÏר˶µ÷¼Á +4 ÀÕ²¼ÀÊ@ 2026-03-31 4/200 2026-04-01 09:54 by Ò»Ö»ºÃ¹û×Ó?
[¿¼ÑÐ] 080500-315·Ö¸´ÊÔµ÷¼Á +9 Éϰ¶3821 2026-03-31 9/450 2026-03-31 17:29 by ÌÆãå¶ù
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û