²é¿´: 1135  |  »Ø¸´: 4

215215

Òø³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú¡¿¼ÆËã²ôÔÓ²ÎÊýÉèÖÃ

ÏëÓÃVASP¼ÆËãÒ»ÏÂGaN»ù°ëµ¼Ìå²ôÔÓGdÔªËØºó(ÓÃÒ»¸öGdÔ­×ÓÌæ»»µôÒ»¸öGaÔ­×Ó)µÄÄÜ´ø±ä»¯£¬¼ÆËãʱINCARÎļþÖ÷ÒªÓ¦¸ÃÉèÖÃÄÄЩ²ÎÊý°¡£¿¿¼ÂÇ×ÔÐý£¡Ñ¡È¡µÄÊÇ32¸öÔ­×ÓµÄÁù·½½á¹¹GaN  SUPERCELL (2*2*2).  Çó½â...
»¹ÓоÍÊÇÔõôȷ¶¨×î¼ÑµÄÌæ»»Î»Öã¿£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

215215

Òø³æ (СÓÐÃûÆø)


ÔõôûÈ˸øÖ¸½ÌÏÂÄØ£¿£¿
2Â¥2010-12-27 11:55:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

songdewang

½ð³æ (СÓÐÃûÆø)


¡ï ¡ï
215215(½ð±Ò+1):лл²ÎÓë
215215(½ð±Ò+20):¸ÐлÄú£¬½ð±ÒËÍÉÏ£¬Ï£Íû¶à¶à½»Á÷~~~ 2010-12-27 13:34:38
zzy870720z(½ð±Ò+1):лл·ÖÏí 2010-12-27 15:36:14
ÒýÓûØÌû:
Originally posted by 215215 at 2010-12-26 22:27:29:
ÏëÓÃVASP¼ÆËãÒ»ÏÂGaN»ù°ëµ¼Ìå²ôÔÓGdÔªËØºó(ÓÃÒ»¸öGdÔ­×ÓÌæ»»µôÒ»¸öGaÔ­×Ó)µÄÄÜ´ø±ä»¯£¬¼ÆËãʱINCARÎļþÖ÷ÒªÓ¦¸ÃÉèÖÃÄÄЩ²ÎÊý°¡£¿¿¼ÂÇ×ÔÐý£¡Ñ¡È¡µÄÊÇ32¸öÔ­×ÓµÄÁù·½½á¹¹GaN  SUPERCELL (2*2*2).  Çó½â...
»¹ÓоÍÊÇ ...

SYSTEM=GaN doping Gd
ISTART=0
ICHARG=2
ISMEAR=-5
SIGMA=0.05
EDIFF=1E-5
EDIFFG=-1E-2
PREC=Accurate
ISPIN=2
VOSKOWN=1
NSW=200
IBRION=2
POTIM=0.2
LREAL=Auto
ALGO=V

KPOINTS:
Automatic
0
Monkhorst Pack
3 3 3
0 0 0
Õâ¸öÊÇÎÒ×ö°ëµ¼Ìå´ÅÐÔ²ôÔÓµÄÎļþ£¬½ö¹©²Î¿¼

[ Last edited by songdewang on 2010-12-27 at 12:29 ]
3Â¥2010-12-27 12:25:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

215215

Òø³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by songdewang at 2010-12-27 12:25:27:

SYSTEM=GaN doping Gd
ISTART=0
ICHARG=2
ISMEAR=-5
SIGMA=0.05
EDIFF=1E-5
EDIFFG=-1E-2
PREC=Accurate
ISPIN=2
VOSKOWN=1
NSW=200
IBRION=2
POTIM=0.2
LREAL=Auto
ALGO=V

KPOINTS:
Automat ...

ÇëÎÊΪʲôEDIFFGÈ¡¸ºÖµ£¿
4Â¥2010-12-27 13:49:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

songdewang

½ð³æ (СÓÐÃûÆø)


¡ï
bingmou(½ð±Ò+1):ºÃµÄ£¬¸Ðл·ÖÏí 2010-12-27 21:02:37
ÒýÓûØÌû:
Originally posted by 215215 at 2010-12-27 13:49:15:


ÇëÎÊΪʲôEDIFFGÈ¡¸ºÖµ£¿

Õâ¸öÄã²Î¿¼ÏÂÊֲᣬȡ¸ºµÄÈÝÒ×ÊÕÁ²£¬µ±È»È¡ÕýµÄÒ²¿ÉÒÔ
5Â¥2010-12-27 20:56:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ 215215 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] »ù½ðδÖУ¬ÕâÖÖ´ð¸´ÊÇÄ£°åÂ𣿠+3 zhaosm1982 2026-08-27 3/150 2026-08-27 10:48 by iwuli
[»ù½ðÉêÇë] Ôõô¿´Çà»ùÖÐÁËûÓа¡ +5 Ò¶¾Å΢ 2026-08-26 5/250 2026-08-27 10:35 by l_zh2008
[»ù½ðÉêÇë] ¿´°åÉÏÕâô¶àÖеģ¬ÓеãÏñ50ÈËȺÀï49¸öÈ˶¼ÊÇÆ­×ÓµÄÄÇÖָоõ¡­¡­ +4 a089 2026-08-26 5/250 2026-08-27 09:24 by Howard28
[»ù½ðÉêÇë] ÎÒ²»Àí½â£¡ +15 Edward_pc 2026-08-26 23/1150 2026-08-26 20:34 by zzuzxg
[»ù½ðÉêÇë] ϵͳ²é²»µ½ +10 ¶­°Ëǧ 2026-08-26 10/500 2026-08-26 16:30 by Equinoxhua
[»ù½ðÉêÇë] Ôõô²é°¡ +5 huang1991js 2026-08-26 5/250 2026-08-26 16:09 by Equinoxhua
[»ù½ðÉêÇë] ³öÀ´ÁË +9 trojank 2026-08-26 9/450 2026-08-26 14:25 by ±¦±´³æ×Ó
[»ù½ðÉêÇë] ÏîÄ¿ÐÅÏ¢ºÍ¾­·ÑÐÅÏ¢ÔÚϵͳÀï¶¼¿ÉÒÔ¿´µ½ÁË +6 wittyboy 2026-08-26 14/700 2026-08-26 10:55 by wittyboy
[»ù½ðÉêÇë] ¹úºÏ¿É²éÁË +3 paperzjh 2026-08-26 3/150 2026-08-26 10:41 by LemmonTr
[Ö°³¡ÈËÉú] ѧÉúײ¼û¸¨µ¼Ô±ËÍÍâÂô£¬µÚ¶þÌìÈ«°à¶¼³ÁĬÁË +3 ¾¨ÓãÈÚ½ð_Õã½­_É 2026-08-22 3/150 2026-08-26 09:01 by zzuzxg
[»ù½ðÉêÇë] ¹úºÏÏÖÔڲ鲻µ½ÁËÂ𣿠+10 chengyan1220 2026-08-24 20/1000 2026-08-26 08:57 by peasantsprig
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +6 chengyan1220 2026-08-23 6/300 2026-08-25 19:45 by zfd97
[»ù½ðÉêÇë] ijЩ»ú¹¹£¬ÒÔЧÂʵÍΪÈÙ£¬ÒÔЧÂʵÍ×÷Ϊ´æÔڸР+9 yuleib84 2026-08-25 10/500 2026-08-25 17:14 by alexon
[»ù½ðÉêÇë] ÈËÆø²»ÐÐÁË +11 fansofjerry 2026-08-21 11/550 2026-08-25 11:04 by ¹Â¶ÀµÄÓ¢ÐÛ6
[»ù½ðÉêÇë] ½¨Òé»ù½ð·¢²¼Ìáǰ¸ø³öÃ÷È·µÄʱ¼äµã +13 kulium 2026-08-21 16/800 2026-08-24 16:27 by superceng
[»ù½ðÉêÇë] ʱ¼ä´Á½ñÌ죬20ºÅ±äÁË +5 archvillain 2026-08-20 5/250 2026-08-22 06:12 by hui_daxiao
[»ù½ðÉêÇë] ¿´À´½ñÌì²»»á·Å°ñÁË£¿ +8 chengyan1220 2026-08-21 11/550 2026-08-21 17:52 by dcqxinyang
[»ù½ðÉêÇë] ʱ¼ä´ÁÓÖ±äÁË +13 wuchongjun 2026-08-20 19/950 2026-08-21 17:21 by ×Ïɼ´¼
[»ù½ðÉêÇë] Ó¦¸ÃÊÇÏÂÖÜÈý26ÈÕ¹«²¼Á˰ɣ¿ +4 ¹þ¹þ¸ò£¿ 2026-08-21 4/200 2026-08-21 10:58 by Vivilian
[»ù½ðÉêÇë] »ù½ð°¡»ù½ð +4 longfie172 2026-08-20 4/200 2026-08-21 08:58 by mark mao
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û