²é¿´: 4187  |  »Ø¸´: 11

sciencejoy

гæ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by ddll_slsl at 2013-05-13 10:44:58
À´ÕâÀïÊÇÌÖÂÛѧÊõÎÊÌ⣬ ²»ÊǽÌѧ¡£ ÉíΪ¸ã¿ÆÑе쬵±È»ÏÈÒª×ö×ãÁ˹¦¿Î£¬ ÓÐÎÊÌâÁËÀ´ÕâÀï½»Á÷¡£ºÜ¶àÎÊÌ⣬ÊÖ²áÀï¶¼Óд𰸣¬ µ±È»ÒªÄã×Ô¼ºÈ¥Ñо¿¡£
ÏñÄãÕâÑù£¬ Òª±ðÈËÌṩÄãÏêϸµÄÃüÁîÐУ¬ ÊÇÒª±ðÈ˰ïÄãÒåÎñÀͶ¯Â𣿠...

ÕâÄêÍ·´ó¼Ò¶¼ÀÁ¶¼¸¡Ô꣬»¹ÊDz»ÒªÀíÕâÑùµÄÎÊÌâµÃºÃ
11Â¥2013-08-16 08:56:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hasisjc

гæ (³õÈëÎÄ̳)

Ëͺ컨һ¶ä
ÒýÓûØÌû:
9Â¥: Originally posted by ÀîÀ×öª at 2013-08-14 19:16:18
NaCl²»ÊÇfcc½á¹¹£¬ÊÇÌØÓеÄNaCl½á¹¹¡£ÃüÁîÈçÏ£º
ÃüÁî³ö×Ô£ºhttp://blog.sina.com.cn/s/blog_5f3365780100x9eh.html
lattice                 custom $x a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 &
   ...

ºÃ¾ÃûÓеǽ£¬Íü¼Ç»ØÌûÆÀ·ÖÁË£¬ ²»ºÃÒâ˼°¡~~~
ÎÒ×î½üÏëÒª¼ÆËã»ìºÏÎïµÄÌåϵ£¬±ÈÈç˵LiCl-NaCl»ìºÏÌåϵ£¬ÕâÑùµÄ½á¹¹Ó¦¸ÃÔõô¹¹½¨ÄØ
ÎÒÏëÓÃÏÂÃæµÄÓï¾äʵÏÖ£º
lattice        custom 5.63 basis 0.0 0.0 0.0  basis 0.5 0.5 0.0 basis 0.5 0.0 0.5 basis 0.0 0.5 0.5 basis 0.5 0.5 0.5 &
               basis 0.0 0.0 0.5 basis 0.0 0.5 0.0 basis 0.5 0.0 0.0
region                   regbox block 0 4 0 4 0 4 units lattice
create_box           3 regbox
create_atoms        3 box  basis 5 2 basis 6 2 basis 7 1 basis 8 1 basis 1 3 basis 2 3 basis 3 3 basis 4 3
set            type 1 charge 1.0
set            type 2 charge 1.0
set            type 3 charge -1.0
mass           1 6.9
mass                      2 23.0
mass           3 35.5
group          Li  type 1
group          Na  type 2
group          Cl  type 3

µ«ÊÇʧ°ÜÁË£¬ÎÒrun 0 Éú³ÉÁËÒ»¸öcfgÎļþ£¬ÀïÃæ¶¼ÊÇnull¡£ÈçÏ£º
Number of particles = 512
A = 1 Angstrom (basic length-scale)
H0(1,1) = 22.52 A
H0(1,2) = 0 A
H0(1,3) = 0 A
H0(2,1) = 0 A
H0(2,2) = 22.52 A
H0(2,3) = 0 A
H0(3,1) = 0 A
H0(3,2) = 0 A
H0(3,3) = 22.52 A
.NO_VELOCITY.
entry_count = 8
auxiliary[0] = vx
auxiliary[1] = vy
auxiliary[2] = vz
auxiliary[3] = type
auxiliary[4] = element
6.9
Li
0.125 0.125 0.125 0 0 0 1 (null)
0 0 0.125 0 0 0 1 (null)

ÇëÎÊÕâÊÇÔõôһ»ØÊ°¡£¬ÎÒ¸ÃÔõô½â¾öÄØ£¿
12Â¥2014-04-11 20:44:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ hasisjc µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ɽ¶«Ê¡ÃæÉÏÏîÄ¿ÏÞ¶îÆÀÉó +4 ʯÈð0426 2026-03-19 4/200 2026-03-22 08:50 by Wei_ren
[¿¼ÑÐ] »¯Ñ§¹¤³Ì321·ÖÇóµ÷¼Á +18 ´óÃ×·¹£¡ 2026-03-15 22/1100 2026-03-21 20:20 by HHÁìÐä
[¿¼ÑÐ] 326Çóµ÷¼Á +5 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 8/400 2026-03-21 19:33 by ColorlessPI
[¿¼ÑÐ] Çóµ÷¼Á +5 Ê®Èý¼ÓÓÍ 2026-03-21 5/250 2026-03-21 18:48 by ѧԱ8dgXkO
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +4 ÄÝÄÝninicgb 2026-03-21 4/200 2026-03-21 18:39 by ѧԱ8dgXkO
[¿¼ÑÐ] 317Çóµ÷¼Á +9 Éê×ÓÉêÉê 2026-03-19 15/750 2026-03-21 17:31 by ѧԱ8dgXkO
[¿¼ÑÐ] 330Çóµ÷¼Á0854 +3 assdll 2026-03-21 3/150 2026-03-21 13:01 by ²«»÷518
[¿¼ÑÐ] 332Çóµ÷¼Á +3 ·ï»ËÔº¶¡Õæ 2026-03-20 3/150 2026-03-21 10:27 by luoyongfeng
[¿¼ÑÐ] 085700×ÊÔ´Óë»·¾³308Çóµ÷¼Á +12 īīĮ 2026-03-18 13/650 2026-03-21 01:42 by JourneyLucky
[¿¼ÑÐ] 324·Ö 085600²ÄÁÏ»¯¹¤Çóµ÷¼Á +4 llllkkkhh 2026-03-18 4/200 2026-03-21 01:24 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄϽ»´ó£¬Çóµ÷¼Á +5 ²Ä»¯ÖðÃÎÈË 2026-03-18 5/250 2026-03-21 00:26 by JourneyLucky
[¿¼ÑÐ] 274Çóµ÷¼Á +10 S.H1 2026-03-18 10/500 2026-03-20 23:51 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏר˶ӢһÊý¶þ306 +7 z1z2z3879 2026-03-18 7/350 2026-03-20 23:48 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏѧÇóµ÷¼Á +4 Stella_Yao 2026-03-20 4/200 2026-03-20 20:28 by ms629
[¿¼ÑÐ] Ò»Ö¾Ô¸ ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +5 @taotao 2026-03-20 5/250 2026-03-20 20:16 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏѧ˶318Çóµ÷¼Á +5 February_Feb 2026-03-19 5/250 2026-03-19 23:51 by 23Postgrad
[¿¼ÑÐ] ¡¾Í¬¼ÃÈí¼þ¡¿Èí¼þ£¨085405£©¿¼ÑÐÇóµ÷¼Á +3 2026eternal 2026-03-18 3/150 2026-03-18 19:09 by ²«»÷518
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +3 ÄÝÄÝninicgb 2026-03-17 3/150 2026-03-18 10:29 by macy2011
[¿¼ÑÐ] 301Çóµ÷¼Á +4 A_JiXing 2026-03-16 4/200 2026-03-17 17:32 by ruiyingmiao
[¿¼ÑÐ] 326Çóµ÷¼Á +5 Éϰ¶µÄСÆÏ 2026-03-15 6/300 2026-03-17 17:26 by ruiyingmiao
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û