²é¿´: 2424  |  »Ø¸´: 21
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

lucyyyh

гæ (СÓÐÃûÆø)

[ÇóÖú] ÈçºÎÔÚUspex¼ÆËãÖÐ É趨ѹÁ¦ºÍζÈ

ÈçÌâµÄÎÊÌâ

»¹ÓÐ
1.ÈçºÎÈ·¶¨numbers of ions each type
2.ÈçºÎÈ·¶¨¾§°ûÖÐÀë×ӵľàÀë
»¶Ó­uspexºÍcalypsoµÄѧÐÖºÍѧ½ãÌÖÂÛÖ¸µã
»Ø¸´´ËÂ¥

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

hedaors

½û³æ (ÕýʽдÊÖ)

ÒþÇåÌÃÖ÷

ÒýÓûØÌû:
3Â¥: Originally posted by lucyyyh at 2012-07-30 20:00:47
ÈçºÎÉ趨²úÉúµÄζȺÍѹÁ¦ÄØ

ζÈÉèÖò»ÁË¡£
ѹÁ¦ÔÚ VASP µÄ INCAR ÀïÃæÉèÖá£
4Â¥2012-07-31 08:57:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 22 ¸ö»Ø´ð

gavinliu7390

ľ³æ (ÖøÃûдÊÖ)

Ò¶ÂäÓ¥·É

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
fzx2008: ½ð±Ò+2, ллָ½Ì£¡ 2012-07-30 08:56:37
lucyyyh: ½ð±Ò+2, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2012-07-30 21:01:42
1. Õâ¸öʵ¼ÊÊÇÎïÖʵÄ×é·Ý¡£ÈçBi2Te3 ¾ÍÓ¦¸ÃÊÇ 2£¬3.
2. Õâ¸öÊÇ×î¶Ì¾àÀ룬ÈçBi2Te3µÄ³É¼ü¾àÀëÊÇ2.0£¬ÄÇô¸ø¸ö1.5×óÓҾͿÉÒÔ¡£»»¾ä»°Ëµ³É¼üСÓÚ1.5µÄ½á¹¹²»»á²úÉú¡£
ÕæÀíÊÇÒ»µãµã½Ó½üµÄ£¡
2Â¥2012-07-30 08:32:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lucyyyh

гæ (СÓÐÃûÆø)

ËÍÏÊ»¨Ò»¶ä
ÈçºÎÉ趨²úÉúµÄζȺÍѹÁ¦ÄØ
3Â¥2012-07-30 20:00:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lucyyyh

гæ (СÓÐÃûÆø)

ÈçÔÚT10ÖеÄspecificµÄincar1ÖÐ

SYSTEM = Si
PREC = LOW
EDIFF = 3e-3
IBRION = 2
ISIF = 4
NSW = 35
ISMEAR = 1 ; SIGMA = 0.10
POTIM = 0.020
ISTART = 0
#Target Pressure
PSTRESS = 0.00010
#Crude optimisation
EDIFFG = -2e-1

¸Ä±äPSTRESS=£¿ ÏÖÔÚÕâÀïÃæÕâ¸öÖµµÄµ¥Î»ÊÇ£¿  
Èç200GPa£¬ pstress=£¿
5Â¥2012-07-31 11:17:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 263Çóµ÷¼Á +4 yqdszhdap£­ 2026-03-22 4/200 2026-03-22 21:20 by 1144970272
[¿¼ÑÐ] 307Çóµ÷¼Á +11 ÀäóÏ123 2026-03-17 11/550 2026-03-22 20:16 by edmund7
[¿¼ÑÐ] 269ר˶Çóµ÷¼Á +6 ½ð¶÷±´ 2026-03-21 6/300 2026-03-22 14:31 by ColorlessPI
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©»¯¹¤´óѧ070300 ѧ˶336Çóµ÷¼Á +5 vvÃÔ 2026-03-21 8/400 2026-03-22 14:20 by ColorlessPI
[¿¼ÑÐ] Çóµ÷¼Á +5 Zhangbod 2026-03-21 7/350 2026-03-22 13:13 by Zhangbod
[¿¼ÑÐ] ×ÊÔ´Óë»·¾³ µ÷¼ÁÉêÇë(333·Ö) +5 holy J 2026-03-21 5/250 2026-03-21 22:42 by Catalysis25
[¿¼ÑÐ] 280Çóµ÷¼Á +11 ¹¾ààÏþÏþ 2026-03-18 12/600 2026-03-21 22:40 by ACS Nano¡ª¡ª
[¿¼ÑÐ] Ò»Ö¾Ô¸ÎäÀí²ÄÁÏ305·ÖÇóµ÷¼Á +6 ÏëÉϰ¶µÄÀðÓã 2026-03-18 7/350 2026-03-21 01:03 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤ 322Çóµ÷¼Á +4 È»11 2026-03-19 4/200 2026-03-20 22:12 by luoyongfeng
[¿¼ÑÐ] ÖÐÄÏ´óѧ»¯Ñ§Ñ§Ë¶337Çóµ÷¼Á +3 niko- 2026-03-19 6/300 2026-03-20 21:58 by luoyongfeng
[¿¼ÑÐ] Çóµ÷¼ÁÒ»Ö¾Ô¸ÄϾ©º½¿Õº½Ìì´óѧ289·Ö +3 @taotao 2026-03-19 3/150 2026-03-20 21:34 by JourneyLucky
[¿¼ÑÐ] 0817 »¯Ñ§¹¤³Ì 299·ÖÇóµ÷¼Á ÓпÆÑо­Àú ÓжþÇøÎÄÕ +22 rare12345 2026-03-18 22/1100 2026-03-20 20:39 by zhukairuo
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄÏÀí¹¤085701»·¾³302Çóµ÷¼ÁԺУ +3 ¿ûè÷ÎÀ¶Ó 2026-03-20 3/150 2026-03-20 19:28 by zhukairuo
[¿¼ÑÐ] 0856µ÷¼Á£¬ÊÇѧУ¾ÍÈ¥ +8 sllhht 2026-03-19 9/450 2026-03-20 14:25 by ÎÞи¿É»÷111
[¿¼ÑÐ] 288Çóµ÷¼Á£¬Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ071005 +5 ioodiiij 2026-03-17 5/250 2026-03-19 18:22 by zcl123
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤µ÷¼Á 324·Ö +10 llllkkkhh 2026-03-18 12/600 2026-03-19 14:33 by llllkkkhh
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +3 ÄÝÄÝninicgb 2026-03-17 3/150 2026-03-18 10:29 by macy2011
[¿¼ÑÐ] ²ÄÁÏ£¬·ÄÖ¯£¬ÉúÎ0856¡¢0710£©£¬»¯Ñ§ÕÐÉúÀ² +3 Eember. 2026-03-17 9/450 2026-03-18 10:28 by Eember.
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼²©] 26²©Ê¿ÉêÇë +3 1042136743 2026-03-17 3/150 2026-03-17 23:30 by ÇáËɲ»ÉÙËæ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û