±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2212  |  »Ø¸´: 36

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

²»ºÃÒâ˼£¬ÎÒËæ±ãËãÁ˸öFeµÄÔ­°û£¨Ö»ÓÐÒ»¸öÔ­×Ó£©£¬Ni=36%£¬Fe=64%£¬ÏÖÔÚËãµÄºÃºÃµÄ¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
21Â¥2014-07-28 17:27:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ljyang320

ľ³æ (ÕýʽдÊÖ)

СÊ鳿°®³ÔÌÇ

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ÒýÓûØÌû:
9Â¥: Originally posted by xzy401633 at 2014-07-28 17:05:18
ÎÒ¿´ÁËÕâ¸ö¡£¹Ø¼üÊÇÎÒÔËÐÐ×ܳö´í°¡¡£...

½¨ÒéÄã°Ñ³ö´íÐÅÏ¢·¢²¼³öÀ´£¬ÕâÑù´ó¼ÒºÃÓÑÕý¶ÔÐÔµÄÀ´½²Õâ¸öÎÊÌâÀ´·ÖÎö´íÎóµÄÔ­Òò¡£
µ«Ê¹ËêÔ¾²ºÃ£¬ÏÖÊÀ°²ÎÈ£¡
22Â¥2014-07-28 17:56:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xzy401633

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
18Â¥: Originally posted by ¿¨¿ª·¢·¢ at 2014-07-28 17:17:11
Äã°ÑÌáʾ³ö´íµÄÐÅÏ¢·¢À´£¬ÕâÑùƾ¿ÕÎÒÒ²¿´²»³öʲô¡£...

Info: number of up-spin electrons is equal to the
       number of down-spins and spin_polarized=true
     - consider setting spin_polarized=false.
Error in parameters file: cannot have fractional number of electrons and FIX_OCCUPANCY=TRUE
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0


×îºóµÄÊä³öÎļþ×îºóÊÇÕâÑùµÄ
ѧϰ
23Â¥2014-07-28 18:47:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xzy401633

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
20Â¥: Originally posted by ¿¨¿ª·¢·¢ at 2014-07-28 17:21:23
Èç¹ûÕûÌåµÄ±ÈÀý¶¼ÊÇÕâÑùµÄ»°£¬ÄÇôÿһ¸ö¸ÃÀàÐÍÔ­×Ó¶¼ÒªÌæ»»¡£...

ÎÒ¸ÄÒ»¸öÔ­×Ó¡£ÆäËûÔ­×ÓÒ²¶¼¸ÄÁË¡£ËüÃÇÊǶԳƵÄ
ѧϰ
24Â¥2014-07-28 18:49:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xzy401633

½ð³æ (СÓÐÃûÆø)

ÄÚÈÝÒÑɾ³ý
ѧϰ
25Â¥2014-07-28 18:49:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

ÒýÓûØÌû:
25Â¥: Originally posted by xzy401633 at 2014-07-28 18:49:42
Äãmake p1ÁËû£¿...

ûmake p1,¡£°ÑscfÑ¡ÏµÄFix OccupÈ¥µô£¬¸øÓèÒ»¶¨¿Õ´øÊý¼°Õ¹¿í¡£È»ºóÈóÌÐò×Ô¶¯ÓÅ»¯×ÔÐý¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
26Â¥2014-07-28 19:12:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xzy401633

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
26Â¥: Originally posted by ¿¨¿ª·¢·¢ at 2014-07-28 19:12:40
ûmake p1,¡£°ÑscfÑ¡ÏµÄFix OccupÈ¥µô£¬¸øÓèÒ»¶¨¿Õ´øÊý¼°Õ¹¿í¡£È»ºóÈóÌÐò×Ô¶¯ÓÅ»¯×ÔÐý¡£...

֮ǰû¿´´íÎóÌáʾ£¬ÏÖÔÚÖªµÀÁË Ð»Ð»°¡
ѧϰ
27Â¥2014-07-28 19:59:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¿¨¿ª·¢·¢

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

Ab Initio Amateur

ÒýÓûØÌû:
27Â¥: Originally posted by xzy401633 at 2014-07-28 19:59:30
֮ǰû¿´´íÎóÌáʾ£¬ÏÖÔÚÖªµÀÁË Ð»Ð»°¡...

Õ¹¿í¼ÇµÃÒª²âÊÔ¡£
²»Ò»¶¨¹ÒÔÚÂÛ̳£¬¼ÆËãÎÊÌâÎÊÌâ»¶Ó­ÁôÑÔ¡£
28Â¥2014-07-28 20:01:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xzy401633

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
22Â¥: Originally posted by ljyang320 at 2014-07-28 17:56:16
½¨ÒéÄã°Ñ³ö´íÐÅÏ¢·¢²¼³öÀ´£¬ÕâÑù´ó¼ÒºÃÓÑÕý¶ÔÐÔµÄÀ´½²Õâ¸öÎÊÌâÀ´·ÖÎö´íÎóµÄÔ­Òò¡£...

½â¾öÁË£¬Ð»Ð»
ѧϰ
29Â¥2014-07-28 20:04:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xzy401633

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
28Â¥: Originally posted by ¿¨¿ª·¢·¢ at 2014-07-28 20:01:04
Õ¹¿í¼ÇµÃÒª²âÊÔ¡£...

Õ¹¿íÔõô²âÊÔ°¡¡£Ö®Ç° ¶¼Ã»²âÊÔ¹ý
ѧϰ
30Â¥2014-07-28 20:05:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ xzy401633 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ¹¤¿Æ277·ÖÇóµ÷¼Á²ÄÁÏ +8 ÉÏÁËÉÏÁËÉÏŶ 2026-04-05 9/450 2026-04-05 13:05 by wwytracy
[¿¼ÑÐ] 313Çóµ÷¼Á +3 º£ÈÕº£ÈÕ 2026-04-04 3/150 2026-04-05 07:57 by 544594351
[¿¼ÑÐ] 306·Ö²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +6 Àè°ÉÀ²À²ÄãºÜÓÐà 2026-04-03 6/300 2026-04-04 23:59 by ¹û¶³´óÍõ
[¿¼ÑÐ] ¿¼Ñе÷¼Á +6 15615482637 2026-04-04 6/300 2026-04-04 22:43 by yu221
[¿¼ÑÐ] 309Çóµ÷¼Á +4 ¿ìÀÖµÄС°×¸ë 2026-04-04 5/250 2026-04-04 15:55 by cql1109
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤µ÷¼Á +26 kikiki7 2026-03-30 27/1350 2026-04-04 09:18 by qlm5820
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸±±¾©ÖÐÒ½Ò©´óѧ +3 СС´ï²»Áï 2026-04-02 3/150 2026-04-03 22:55 by ³åʸêÄÐÇÍÅ
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖØÇì´óѧ085404£¬×Ü·Ö314·Ö£¬Çóµ÷¼Á +4 zf83hn 2026-04-03 4/200 2026-04-03 21:25 by à£à£à£0119
[¿¼ÑÐ] 070300Ò»Ö¾Ô¸211£¬312·ÖÇóµ÷¼ÁԺУ +16 С»ÆÑ¼±¦ 2026-03-30 16/800 2026-04-03 19:53 by lijunpoly
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤µ÷¼ÁÒ»Ö¾Ô¸´óÁ¬º£ÊÂ085600£¬349 +11 ³ÔµÄ²»ÉÙ 2026-03-30 11/550 2026-04-03 18:05 by Jimmyandyou
[¿¼ÑÐ] 320Çóµ÷¼Á +5 Õñ¡ªTZ 2026-04-02 5/250 2026-04-03 14:42 by fxue1114
[¿¼ÑÐ] 338Çóµ÷¼Á£¬Ò»Ö¾Ô¸ÄÜÔ´¶¯Á¦£¬ÍâÓïÊÇÈÕÓï203 +5 zzz£¬£¬r 2026-04-02 5/250 2026-04-03 09:45 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 366Çóµ÷¼ÁÒ»Ö¾Ô¸¶«±±´óѧ +8 ÔËÆøÀ´µÃÈôÓÐËÆÎ 2026-04-02 8/400 2026-04-02 21:39 by dongzh2009
[¿¼ÑÐ] ÍÁľ304Çóµ÷¼Á +4 ÍÃͻͻͻ£¬ 2026-04-02 5/250 2026-04-02 21:16 by ÍÃͻͻͻ£¬
[¿¼ÑÐ] 318Çóµ÷¼Á£¬¼ÆËã²ÄÁÏ·½Ïò +10 Îüß÷Óк¦óÏÃü 2026-04-01 11/550 2026-04-02 16:29 by oooqiao
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +10 Eujd1 2026-03-31 11/550 2026-04-01 11:23 by ivanqyq
[¿¼ÑÐ] 085601Ó¢¶þÊý¶þÇóµ÷¼Á ×Ü·Ö325 +4 Óຽº½ 2026-03-31 4/200 2026-03-31 17:38 by ÌÆãå¶ù
[¿¼ÑÐ] 318Çóµ÷¼Á +10 ³Â³¿79 2026-03-30 10/500 2026-03-31 17:37 by 544594351
[¿¼ÑÐ] һ־ԸʳƷ¿ÆÑ§Ó빤³Ì083200Çóµ÷¼Á +4 XQTJZ 2026-03-30 4/200 2026-03-31 04:10 by fmesaito
[¿¼ÑÐ] 085602 »¯Ñ§¹¤³Ìר˶ 340·ÖÇóµ÷¼Á +4 qianbai11 2026-03-29 4/200 2026-03-30 11:34 by ÌÆãå¶ù
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û