±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1027  |  »Ø¸´: 2

xianggui7895

Òø³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú¡¿CASTEPÄÜÁ¿²»ÊÕÁ²£¿

ÎÒÏë×öÒ»¸öÄ£Ð͵ÄÊÕÁ²ÐÔ²âÊÔ£¬½á¹û×ÜÄÜËæ×ŽضÏÄܵı仯ÈçÏ£º

Ecut  Etot
200          -3,228.589275399
250          -3,242.455548808
300          -3,245.742166288
350          -3,246.411227853
400          -3,246.482681226
450          -3,246.493008597
500          -3,246.530958880
550          -3,246.582390470
600          -3,246.624942750
1000        -3,246.696167130

Ò»°ãÊÕÁ²±ê×¼ÊÇ0.01 eV£¬µ«ÏÖÔÚµ½1000eVÁË£¬»¹ÊÇûÓÐÊÕÁ²¡£¡£¡£Ê²Ã´Ô­Òò£¿ÆäËûÌõ¼þ°´fineÉèÖã¬GGA-PBE£¬fineÌáʾֵΪ340 eV¡£

[ Last edited by xianggui7895 on 2011-1-7 at 20:58 ]
»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
¡ï ¡ï ¡ï
xianggui7895(½ð±Ò+1):лл²ÎÓë
zhang668(½ð±Ò+2):¶àлָµ¼£¡ 2011-01-09 22:55:01
xianggui7895(½ð±Ò+2):ËùÑÔ¼«ÊÇ 2011-01-10 02:57:33
ÎÒµÄÀí½âÊDz»Ò»¶¨Íêȫ׷Çó0.01eVµÄÊÕÁ²±ê×¼
Äã×öE vs cutoffµÄÇúÏߵϰ£¬Ñ¡È¡Ò»¸ö¾Í¿ÉÒÔ£¬Ã»±ØÒªÍêȫȡÊýÖµ¶à´óÀ´ÅжÏÊÕÁ²
ÄãµÄÊý¾ÝÀ´Ëµ£¬300-400eVµÄcutoff¾Í¿ÉÒÔÁË
2Â¥2011-01-09 22:24:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï
xianggui7895(½ð±Ò+1):лл²ÎÓë
xianggui7895(½ð±Ò+2):¶àл£¬ÄÜÌṩһ¸ö¹Ù·½µÄÍøÖ·Â𣿠2011-01-10 03:00:31
gzqdyouxia(½ð±Ò+1):ллָ½Ì 2011-01-10 11:55:52
²¢ÇÒËÆºõcut-offµÄÊÕÁ²²âÊÔ£¬´Ó¹Ù·½µÄ˵·¨Ò²²»ÊÇÕâô¸ãµÄ¡­¡­
¿´¿´Õâ¸öÌûÈýÂ¥£¨Òª²»ÊÇËÄÂ¥£¿£©ÎÒ·¢µÄ²½Öè°É£¬ÄǸö²½ÖèÊÇÑϸñ°´ÕÕCASTEP¿ª·¢Õß˵µÄ·½·¨×öµÄ~
http://muchong.com/bbs/viewthread.php?tid=2749477&fpage=4
3Â¥2011-01-09 22:55:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ xianggui7895 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á +5 wos666 2026-04-03 5/250 2026-04-06 10:13 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 0703µ÷¼Á£¬Ò»Ö¾Ô¸Ìì½ò´óѧ319·Ö +11 haaaabcd 2026-04-05 11/550 2026-04-06 09:36 by jp9609
[¿¼ÑÐ] Ò»Ö¾Ô¸Äϲý´óѧ£¬085600£¬344·ÖÇóµ÷¼Á +9 µ÷¼ÁÉϰ¶«^ 2026-04-05 10/500 2026-04-06 09:30 by dongzh2009
[¿¼ÑÐ] 0703»¯Ñ§ +15 ÄÝÄÝninicgb 2026-04-04 16/800 2026-04-06 09:28 by ѧԱtURuqU
[¿¼ÑÐ] 22408 ×Ü·Ö320£¬Ò»ÆªÂÛÎĶþ×÷£¬Á½¸ö¹úÈý£¬Çóµ÷¼Á +3 Leomulufu 2026-04-04 5/250 2026-04-05 19:04 by chongya
[¿¼ÑÐ] ר˶310Çóµ÷¼Á +5 ÀÌÀÌÎÒ¡­. 2026-04-04 6/300 2026-04-04 23:33 by barlinike
[¿¼ÑÐ] 11408,335·Ö£¬±¾¿Æ211£¬Çóµ÷¼Á£¬¿Éתרҵ +5 öùÀæ´óöùÓã 2026-04-03 5/250 2026-04-04 22:49 by chongya
[¿¼ÑÐ] 319Çóµ÷¼Á +4 ÐÇÐDz»Õ£ÑÛà¶ 2026-04-03 4/200 2026-04-04 16:25 by ÖзÉÔº¿Õ¹ÜѧԺÑ
[¿¼ÑÐ] Ò»Ö¾Ô¸¶«±±´óѧ085901ÍÁľר˶345Çóµ÷¼Á +3 zxt11111 2026-04-04 3/150 2026-04-04 14:21 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] һ־Ը˫·Ç085502£¬267·Ö£¬¹ýËļ¶Çóµ÷¼Á +3 ÔÙæҲҪ³Ô·¹°¡ 2026-04-03 3/150 2026-04-04 05:03 by gswylq
[¿¼ÑÐ] ѧ˶»úе¹¤³Ì303Çóµ÷¼Á +6 ÎÞÃûËùÒÔ½ÐÎâÃ÷ 2026-03-30 7/350 2026-04-03 16:48 by asdfzly
[¿¼ÑÐ] 08¹¤¿Æ£¬295£¬½ÓÊÜ¿çרҵµ÷¼Á +8 lmnlzy 2026-03-30 8/400 2026-04-03 13:08 by nalakaiqi
[¿¼ÑÐ] һ־Ըɽ¶«´óѧ»¯Ñ§Ó뻯¹¤Ñ§Ôº²ÄÁÏÓ뻯¹¤×¨Ë¶£¬360·ÖÇóµ÷¼Á +4 ²»Ô¸Í¸Â¶ÐÕÃûµÄË 2026-04-02 4/200 2026-04-03 09:29 by ÒÅÍüÏûʧµÄž™
[¿¼ÑÐ] 22408 266Çóµ÷¼Á +3 masss11222 2026-04-02 3/150 2026-04-02 18:11 by ±ÊÂä½õÖÝ
[¿¼ÑÐ] Ò»Ö¾Ô¸346ÉϺ£´óѧÉúÎïѧ +3 ÉϺ£´óѧ346µ÷¼Á 2026-04-01 3/150 2026-04-02 08:36 by w³æ³æ123
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +11 Ò»ÑùYWY 2026-03-31 11/550 2026-04-01 22:25 by zhouyuwinner
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤£¨0856£©304ÇóBÇøµ÷¼Á +8 Çñgl 2026-03-30 16/800 2026-04-01 17:58 by Çñgl
[¿¼ÑÐ] 350Çóµ÷¼Á +7 °¢¼Ñ¡« 2026-03-31 7/350 2026-04-01 16:12 by yanflower7133
[¿¼ÑÐ] Ò»Ö¾Ô¸ ÄϾ©º½¿Õº½Ìì´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +10 @taotao 2026-03-31 11/550 2026-04-01 09:43 by xiayizhi
[¿¼ÑÐ] 370Çóµ÷¼Á +3 080700µ÷¼Á 2026-03-30 3/150 2026-03-31 01:09 by A_Zhe
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û