±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2586  |  »Ø¸´: 14
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

lbambool

ľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
firsttaojun(½ð±Ò+5): 1-24 17:49
qasd(½ð±Ò+5):xiexie~ 1-24 18:19
Castep³ÌÐò¿ÉÒÔͨ¹ýÃüÁîÐеķ½Ê½À´ÔËÐУ¬¾ßÌåµÄ·½·¨ÊÇ£º
    1. Ê×ÏÈÔÚMaterials Studio½çÃæÏ´Ïà¹ØÄ£ÐÍ£¬²¢ÇÒÔÚCalculation¶Ô»°¿òÖнøÐÐÏà
¹ØÉèÖã»
    2. Íê³ÉÉèÖúó£¬Çë°´ÏÂCalculation¶Ô»°¿òÏ·½µÄFiles°´Å¥£¬Ñ¡ÔñSave Files£»
    3. ʹÓÃWindowsÎļþ¹ÜÀíÆ÷´ò¿ªÏàÓ¦µÄÎĵµ£¬ÔÚ¸ÃĿ¼ÏÂÄܹ»¿´µ½´øÓÐÒÔϺó׺µÄÎļþ
£º.cell¡¢.param£¬Ç뽫´ËÎļþ¿½±´µ½LinuxÏ£»
    4. ´ò¿ª.cellÎļþ£¬ÔÚ
    %BLOCK SPECIES_POT
      Al  Al_00.usp
    %ENDBLOCK SPECIES_POT
    ÖпÉÒÔ¿´µ½ËùʹÓõij¬ÈíØÍÊÆ£¬½øÈëWindowsÏ嵀 >\Data\Resources\Quantum\Castep\Potentials\Ŀ¼ÖУ¬ÕÒµ½ÕâЩØÍÊÆÎļþ£¬²¢½«Æä¿½±´
µ½LinuxÏ£»
    5. ½øÈëLinuxϵͳ£¬ÐÞ¸ÄÕâЩÎļþµÄȨÏÞΪ¿ÉÖ´ÐС¢¿É¶Áд£¬²¢ÔËÐÐÒÔÏÂÃüÁîÖ´ÐÐÏà¹Ø
¼ÆË㣺
    /bin/RunCASTEP.sh -np n seedname
    £ºCASTEP°²×°µÄ¾ø¶Ô·¾¶£¬ÀýÈç/home/msi/ms/CASTEP/
    -np n ʹÓöàCPU½øÐв¢ÐмÆË㣬Èç¹ûÊǵ¥CPU£¬Ôò²»ÓôË×¢ÊÍ£»Èç¹ûʹÓöàCPU£¬ÔòÐè
ҪʹÓã¬ÀýÈçʹÓÃË«CPU£¬ÔòΪ -np 2 £¨-npÊǹؼü´Ê£¬²»ÄÜÐ޸ģ©¡£
¦¨¸§ÇÙÄÖÊÐÍ⣬¶ÀÏÐɽˮ¼ä¦¨
11Â¥2010-01-24 09:58:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

franch

°æÖ÷ (ÖøÃûдÊÖ)

Â¥ÉÏÕý½â£¬£¬  ºÇºÇ£¬£¬
ÓöÈõÔòÈõ
12Â¥2010-02-02 22:08:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

g_xq96

Òø³æ (СÓÐÃûÆø)

ѧϰÁË£¡

ºÜºÃ£¬Ñ§Ï°Ñ§Ï°£¡
ɽ·ʮ°ËÍähttp://blog.sina.com.cn/u/1589327057
13Â¥2010-04-13 20:35:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

franch

°æÖ÷ (ÖøÃûдÊÖ)

firsttaojun(½ð±Ò+4):ллÀ²£¡ 2010-04-21 20:05


·¢ÄãÓÊÏäÁË
ÓöÈõÔòÈõ
14Â¥2010-04-21 14:48:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

g_xq96

Òø³æ (СÓÐÃûÆø)

Äܲ»ÄÜ·¢ÎÒÓÊÏ䣡

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÎÒµÄQQ£º705357207¡£
ÎÒµÄÓÊÏ䣺g_xq96@163.com
ɽ·ʮ°ËÍähttp://blog.sina.com.cn/u/1589327057
15Â¥2010-04-21 20:08:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ firsttaojun µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 0703µ÷¼Á£¬Ò»Ö¾Ô¸Ìì½ò´óѧ319·Ö +13 haaaabcd 2026-04-05 13/650 2026-04-06 13:18 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 0703»¯Ñ§ +18 ÄÝÄÝninicgb 2026-04-04 19/950 2026-04-06 12:51 by zllcz
[¿¼ÑÐ] ÉúÎïѧѧ˶Çóµ÷¼Á£º351·ÖÒ»Ö¾Ô¸ÄϾ©Ê¦·¶´óѧÉúÎïѧרҵ +4 ¡­¡«¡¢Íõ¡­¡« 2026-04-06 5/250 2026-04-06 10:45 by ´óÁ¦Ë®ÊÖÁ¦´óÎÞÇ
[¿¼ÑÐ] Ò»Ö¾Ô¸ ½­ÄÏ´óѧ 085602 »¯¹¤×¨Ë¶ 338·ÖÇóµ÷¼Á +15 ·³ÕСç÷ 2026-04-05 15/750 2026-04-06 09:27 by cql1109
[¿¼ÑÐ] 302·Ö 085601Çóµ÷¼ÁÍÆ¼ö +11 zyxÉϰ¶£¡ 2026-04-05 11/550 2026-04-05 22:13 by dongzh2009
[¿¼ÑÐ] Ò»Ö¾Ô¸ËÕÖÝ´óѧ²ÄÁϹ¤³Ì£¨085601£©×¨Ë¶ÓпÆÑо­ÀúÈýÏî¹ú½±Á½¸öʵÓÃÐÍרÀûÒ»ÏîÊ¡¼¶Á¢Ïî +10 ´ó»ðɽС»ðɽ 2026-04-05 10/500 2026-04-05 19:58 by СÎÏţСÎÏÅ£
[¿¼ÑÐ] 080200ѧ˶£¬277·Ö£¬ÊýÒ»104£¬Çó´ø×ߣ¡ +7 Æ¿×ÓPZ 2026-03-31 7/350 2026-04-05 17:49 by liucky
[¿¼ÑÐ] 304Çóµ÷¼Á£¨085602£¬¹ýËļ¶£¬Ò»Ö¾Ô¸985£© +15 »¯¹¤ÈË999 2026-04-04 15/750 2026-04-05 16:25 by ÎÒÊǵç·çÉÈr
[¿¼ÑÐ] 081700ѧ˶£¬323·Ö£¬Ò»Ö¾Ô¸Öйúº£Ñó´óѧÇóµ÷¼ÁѧУ +16 ÅûÐÇºÓ 2026-04-04 16/800 2026-04-05 11:27 by Öí»á·É
[¿¼ÑÐ] 283Çóµ÷¼Á +10 A child 2026-04-04 10/500 2026-04-05 08:22 by qlm5820
[¿¼ÑÐ] 085602µ÷¼Á ³õÊÔ×Ü·Ö335 +12 19123253302 2026-04-04 12/600 2026-04-05 08:08 by 544594351
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª±±µçÁ¦´óѧ£¨±±¾©£©£¬²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶265£¬Çóµ÷¼Á +11 yelck 2026-04-03 12/600 2026-04-04 19:52 by dongzh2009
[¿¼ÑÐ] µ÷¼Á +4 ÊÇ¿ÉÀÖ²»ÊÇ¿ÉÀÖ 2026-04-04 4/200 2026-04-04 19:41 by ÌÆãå¶ù
[¿¼ÑÐ] ר˶085601Çóµ÷¼Á +7 suyifei 2026-04-03 8/400 2026-04-03 14:00 by ÐÀϲ777
[¿¼ÑÐ] 309Çóµ÷¼Á +14 ´ô¹½²»ÊÇ´÷·ò 2026-04-02 14/700 2026-04-03 09:42 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¿Æ¼¼´óѧ085601²ÄÁϹ¤³ÌÓ¢Ò»Êý¶þ³õÊÔ×Ü·Ö335Çóµ÷¼Á +8 Ë«ÂíβƦÀϰå2 2026-04-02 9/450 2026-04-02 14:45 by 5896
[¿¼ÑÐ] 0856³õÊÔ324·ÖÇóµ÷¼Á +6 ÏëÉÏѧÇóµ÷ 2026-04-01 6/300 2026-04-02 11:42 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸ÄϾ©Ê¦·¶´óѧ¼ÆËã»úר˶£¬³õÊÔ373£¬Áù¼¶Í¨¹ý£¬ +3 ¼ÆËã»ú×·ÃÎÈË 2026-04-01 3/150 2026-04-02 07:57 by fxue1114
[¿¼ÑÐ] 318Çóµ÷¼Á +8 ÆßÒä77 2026-04-01 8/400 2026-04-01 10:37 by Jaylen.
[¿¼ÑÐ] Ò»Ö¾Ô¸ ÄϾ©º½¿Õº½Ìì´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +10 @taotao 2026-03-31 11/550 2026-04-01 09:43 by xiayizhi
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û