²é¿´: 3512  |  »Ø¸´: 11

freshman8185

½ð³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿CASTEP¼ÆËãµÄ·ÑÃ×Äܼ¶£¿ ÒÑÓÐ5È˲ÎÓë

ÇëÎÊCASTEP¼ÆËã³öÀ´µÄ·ÑÃ×Äܼ¶ÓÐÈ·¶¨ÖµµÄÂð£¿ÎªÊ²Ã´²»¹Üʲô ÌåϵËü¶¼°ÑËüÀ­³É0eV´¦ÄØ£¿ÎÒÏëÖªµÀËüµÄÈ·ÇÐÖµ´ÓÄÄ¿ÉÒÔ¿´Âð£¿Ð»Ð»
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
»ØÌûÖ§³Ö ( ÏÔʾ֧³Ö¶È×î¸ßµÄǰ 50 Ãû )

acridine

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
sunyang1988(½ð±Ò+2): лл½»Á÷ 2011-03-26 06:57:36
½á¹ûÎļþÖÐÓУ¬ctrl+FÒ»ÏÂ"fermi" Ó¦¸Ã¾Í¿ÉÒÔÕÒµ½ÁË¡£
µ«Õâ¸öÖµÒ²ÊÇûÓÐʲôʵ¼ÊÒâÒåµÄ£¬ÒòΪûÓÐÈ·¶¨µÄÄÜÁ¿0µã¿É¹©²Î¿¼£¬¾ßÌåµÄÊýÖµÒ²¾ÍʧȥÒâÒåÁË¡£ËùÒÔ²»ÈçË÷ÐÔ°ÑE_fermiÄÜÁ¿¶¨Îª0¡£
ÄãÊÇÒª±È½Ï²»Í¬ÌåϵµÄE_fermi£¿ÄÇ¿ÉǧÍò±ðÖ±½Ó±È½Ï½á¹ûÎļþÖеÄÕâ¸öÖµ
2Â¥2011-03-26 00:26:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

acridine

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zhang668(½ð±Ò+1): ¶àл½»Á÷ 2011-03-26 17:27:27
Õâ¸öÎÊÌâµ¹²»Êǽâ¾ö²»ÁË£¬Ö»ÊÇûÓбȽÏÖ±½ÓµÄÖµ¿ÉÒԱȽϣ¬ÐèÒª¸½¼ÓµÄ¼ÆËã
а汾µÄ°ïÖúÎļþÖÐÓÐwork functionµÄ¼ÆËã·½·¨½éÉÜ£¬Äã¿ÉÒÔÕÒÒ»ÏÂ
4Â¥2011-03-26 17:00:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÆÕͨ»ØÌû

freshman8185

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by acridine at 2011-03-26 00:26:12:
½á¹ûÎļþÖÐÓУ¬ctrl+FÒ»ÏÂ"fermi" Ó¦¸Ã¾Í¿ÉÒÔÕÒµ½ÁË¡£
µ«Õâ¸öÖµÒ²ÊÇûÓÐʲôʵ¼ÊÒâÒåµÄ£¬ÒòΪûÓÐÈ·¶¨µÄÄÜÁ¿0µã¿É¹©²Î¿¼£¬¾ßÌåµÄÊýÖµÒ²¾ÍʧȥÒâÒåÁË¡£ËùÒÔ²»ÈçË÷ÐÔ°ÑE_fermiÄÜÁ¿¶¨Îª0¡£
ÄãÊÇÒª±È½Ï²» ...

ÎÒÔ­±¾»¹ÕæÏë±È½Ïϲ»Í¬ÏµÍ³ÖеķÑÃ×Äܼ¶£¬¿´¿´Ëü¹¦º¯ÊýµÄ²îÒìʲôµÄ£¬È»ºóÏëÍùPN½Ú·½Ã濼ÂÇ¿¼Âǵģ¬¿´À´ÊDz»ÐÐÁË¡£¡£¡£Ð»Ð»Äã¹þ
3Â¥2011-03-26 08:49:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

freshman8185

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by acridine at 2011-03-26 17:00:04:
Õâ¸öÎÊÌâµ¹²»Êǽâ¾ö²»ÁË£¬Ö»ÊÇûÓбȽÏÖ±½ÓµÄÖµ¿ÉÒԱȽϣ¬ÐèÒª¸½¼ÓµÄ¼ÆËã
а汾µÄ°ïÖúÎļþÖÐÓÐwork functionµÄ¼ÆËã·½·¨½éÉÜ£¬Äã¿ÉÒÔÕÒÒ»ÏÂ

ºÃµÄ£¬Ð»Ð»¹þ
5Â¥2011-03-27 15:32:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wangth08

½ð³æ (ÕýʽдÊÖ)

¡ï
mazuju028(½ð±Ò+1): ллÌáʾ¡£ 2011-03-27 22:08:51
ÒýÓûØÌû:
Originally posted by freshman8185 at 2011-03-25 21:59:45:
ÇëÎÊCASTEP¼ÆËã³öÀ´µÄ·ÑÃ×Äܼ¶ÓÐÈ·¶¨ÖµµÄÂð£¿ÎªÊ²Ã´²»¹Üʲô ÌåϵËü¶¼°ÑËüÀ­³É0eV´¦ÄØ£¿ÎÒÏëÖªµÀËüµÄÈ·ÇÐÖµ´ÓÄÄ¿ÉÒÔ¿´Âð£¿Ð»Ð»

ÓÐÈ·¶¨Öµ£¬ÔÚ´ø½á¹¹µÄÊä³öÎļþÀïÃæ¿ÉÒÔÕÒµ½
6Â¥2011-03-27 16:42:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

freshman8185

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by wangth08 at 2011-03-27 16:42:02:
ÓÐÈ·¶¨Öµ£¬ÔÚ´ø½á¹¹µÄÊä³öÎļþÀïÃæ¿ÉÒÔÕÒµ½

ºÃµÄ£¬Ò²Ð»Ð»Äú¹þ
7Â¥2011-03-29 09:46:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fengshiquan

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zzy870720z(½ð±Ò+1): ллָ½Ì 2011-04-01 12:03:55
gzqdyouxia(½ð±Ò+1): ллÌáʾ 2011-04-01 12:04:10
ÒýÓûØÌû:
Originally posted by wangth08 at 2011-03-27 16:42:02:
ÓÐÈ·¶¨Öµ£¬ÔÚ´ø½á¹¹µÄÊä³öÎļþÀïÃæ¿ÉÒÔÕÒµ½

ÔÚ´ø½á¹¹µÄÊä³öÎļþÀïÃæ¸ø³öµÄ·ÑÃ×Äܼ¶ÊDz»ÊÇĬÈϵÄÊǼ۴ø¶¥µÄÖµ°¡£¬Ò²¾ÍÊÇ·ÑÃ×Äܼ¶Ef=0eV
8Â¥2011-04-01 11:54:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wangth08

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by fengshiquan at 2011-04-01 11:54:07:
ÔÚ´ø½á¹¹µÄÊä³öÎļþÀïÃæ¸ø³öµÄ·ÑÃ×Äܼ¶ÊDz»ÊÇĬÈϵÄÊǼ۴ø¶¥µÄÖµ°¡£¬Ò²¾ÍÊÇ·ÑÃ×Äܼ¶Ef=0eV

·ÑÃ×Äܼ¶²»ÊÇÁã
9Â¥2011-04-01 19:00:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wangth08

½ð³æ (ÕýʽдÊÖ)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
gzqdyouxia(½ð±Ò+1): ллÌáʾ 2011-04-01 21:32:54
ÒýÓûØÌû:
Originally posted by fengshiquan at 2011-04-01 11:54:07:
ÔÚ´ø½á¹¹µÄÊä³öÎļþÀïÃæ¸ø³öµÄ·ÑÃ×Äܼ¶ÊDz»ÊÇĬÈϵÄÊǼ۴ø¶¥µÄÖµ°¡£¬Ò²¾ÍÊÇ·ÑÃ×Äܼ¶Ef=0eV

ÄǸö²»ÊÇ·ÑÃ×Äܼ¶µÄÈ·¶¨Öµ£¬ÔÚËãÍêÐÔÖÊÖ®ºó£¬»áÓиöÊä³öÎļþ »òÕßÄãËãµÃ_bandStr.dmol´ò¿ªÖ®ºó£¬ËÑË÷Ò»ÏÂfermi energy.

»òÕßÄãÒªÊÇÓÃCastepËãµÄ»°_Dos.castep»òÕß_bandStr.castepÀïÃæÓÐ

[ Last edited by wangth08 on 2011-4-1 at 20:12 ]
10Â¥2011-04-01 19:06:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ freshman8185 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 3/150 2026-03-15 17:32 by СÎïÀí»¯Ñ§
[¿¼ÑÐ] 0856ר˶279Çóµ÷¼Á +5 ¼ÓÓͼÓÓÍ£¡? 2026-03-15 5/250 2026-03-15 11:58 by 2020015
[¿¼ÑÐ] 22408×Ü·Ö284Çóµ÷¼Á +3 InAspic 2026-03-13 3/150 2026-03-15 11:10 by zhq0425
[¿¼ÑÐ] Öпƴó²ÄÁÏר˶319Çóµ÷¼Á +3 ÃÏöβÄÁÏ 2026-03-13 3/150 2026-03-14 18:10 by houyaoxu
[¿¼ÑÐ] 255Çóµ÷¼Á +3 Àî¼Î»Û£¬ 2026-03-12 4/200 2026-03-14 16:58 by ÓÐÖ»ÀêÅ«
[¿¼ÑÐ] 301Çóµ÷¼Á +3 ¹éÁãlbm 2026-03-09 3/150 2026-03-14 02:20 by JourneyLucky
[¿¼ÑÐ] 328£¬0703¿¼ÉúÇóµ÷¼Á£¬Ò»Ö¾Ô¸Îª¶«±±Ê¦·¶´óѧ +4 ¹ÛËØÂÉ 2026-03-09 5/250 2026-03-14 01:24 by JourneyLucky
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +9 Copy267 2026-03-10 9/450 2026-03-13 23:45 by userper
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤304ÇóBÇøµ÷¼Á +5 Çñgl 2026-03-11 6/300 2026-03-13 22:37 by JourneyLucky
[¿¼ÑÐ] 308Çóµ÷¼Á +5 ÊÇLupa°¡ 2026-03-11 5/250 2026-03-13 22:13 by JourneyLucky
[¿¼ÑÐ] ËÄ´¨´óѧ085601²ÄÁϹ¤³Ìר˶ ³õÊÔ294Çóµ÷¼Á +4 ×£ÎÒÃǺÃÔÚ¶¬Ìì 2026-03-11 4/200 2026-03-13 21:39 by peike
[¿¼ÑÐ] ¹¤¿Æ£¬Çóµ÷¼Á +3 ÎÒ887 2026-03-11 3/150 2026-03-13 21:39 by JourneyLucky
[¿¼ÑÐ] 281Çóµ÷¼Á +9 Koxui 2026-03-12 11/550 2026-03-13 20:50 by Koxui
[¿¼ÑÐ] 307Çóµ÷¼Á +5 ³¬¼¶ÒÁ°º´óÍõ 2026-03-12 5/250 2026-03-13 15:56 by °ô°ôÇòÊÖ
[¿¼ÑÐ] 328»¯¹¤×¨Ë¶Çóµ÷¼Á +4 ¡££¬¡££¬¡££¬¡£i 2026-03-12 4/200 2026-03-13 14:44 by JourneyLucky
[¿¼ÑÐ] »¯¹¤Ñ§Ë¶306Çóµ÷¼Á +9 42838695 2026-03-12 9/450 2026-03-13 10:16 by houyaoxu
[¿¼ÑÐ] Ò»Ö¾Ô¸½­ÄÏ´óѧ085701»·¾³¹¤³Ìר˶×Ü·Ö287Çóµ÷¼Á +5 18266118446 2026-03-09 5/250 2026-03-11 16:51 by 2020015
[¿¼ÑÐ] 0856²ÄÁÏÓ뻯¹¤353·ÖÇóµ÷¼Á +11 NIFFFfff 2026-03-09 11/550 2026-03-10 18:36 by suyuanhai
[¿¼ÑÐ] 085602»¯¹¤Çóµ÷¼Á +7 ¶­boxing 2026-03-10 7/350 2026-03-10 17:07 by BruceLiu320
[¿¼ÑÐ] 327·ÖÇóµ÷¼Á086 +4 Î÷ºìÊÁ?С˧ 2026-03-09 7/350 2026-03-10 14:47 by ruiyingmiao
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û