Znn3bq.jpeg
²é¿´: 4965  |  »Ø¸´: 58
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

qianzhongying

гæ (СÓÐÃûÆø)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
Õâ¸öIMAGES²ÎÊýÎÒûÓÃÓùý£¬ÊǸö²»³£ÓõIJÎÊý¡£Îª´ËÎÒÕÒÁËÒ»ÏÂ˵Ã÷Ê飬¸öÈ˸оõÄã¶ÔÕâ¸ö²ÎÊýµÄÀí½âºÃÏñÓеãÎÊÌ⣬¸ù¾Ý˵Ã÷ÊéÉÏ3.5.16µÄ½âÊÍ£¬Õâ¸öIMGAESÊǺͲ¢ÐÐÓйصÄÒ»¸ö²ÎÊý
51Â¥2010-03-06 12:54:20
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

calos818

ľ³æ (ÖøÃûдÊÖ)

ÐÂÈ˲ËÄñ

½á¹¹ÓÅ»¯ºó ¾§¸ñ³£Êý´óÁË1 A£¬ÓôÃÆ°¡£º£º£º¸ßÊÖ°ï¿´¿´°¡

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
×ö»ù̬·´Ìú´Å¾øÔµ´ÅÐÔ²ÄÁϵĽṹÓÅ»¯£¬INCARÉèÖÃΪ
ISMEAR = 0; SIGMA = 0.1
PREC=Accurate
ISPIN=2
ISIF=3
IBRION=2
GGA=PE
NSW=80
EDIFF=1E-6;EDIFFG= -1E-5
ENCUT=400
MAGMOM=0 0  6  -6  6*0
½áÊøºócontacarÀïÃæ¾§¸ñ³£Êý´óÁËÕûÕû1A£¬ÎÒÈ¡µÄÊÇʵÑéÊý¾Ý£¬Ôõô»á´óÕâô¶à£¬¿Ï¶¨ÊÇËã´íÁË£¬´ó¼Ò°ïÎÒ·ÖÎöÏ£¬µ½µ×ÄĶù³ö´íÁË£¬ÓëÎÒµÄPOTCARÓйØÏµÃ´£¬Ð»Ð»´ó¼Ò

»¹ÓиöÎÊÌ⣬ÓÃvasp×ö½á¹¹ÓÅ»¯µÄÕýÈ··½Ê½ÊÇÄÄЩ£¬ÏëÀíÇåÏÂ˼·£¬Ð»Ð»´ó¼Ò
52Â¥2010-03-07 18:44:09
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yangfangwi

гæ (ÕýʽдÊÖ)

ÄãºÃ£¡

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÎÒÏëÖªµÀ¹ØÓÚfµç×ÓµÄÇé¿ö£¿Ã²ËÆvaspÔÚ¼ÆË㺬fµç×ÓµÄÌåϵÓб׶ˣ¿£¿²»ÖªµÀÈ·ÇÐÔ­Òò£¿£¿Ð»Ð»
53Â¥2010-03-22 10:34:08
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

1003307944

Òø³æ (СÓÐÃûÆø)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by wuchenwf at 2009-12-18 09:05:02:
ÏàÓ¦°æÖ÷ºÅÕÙ£¬ÌØÀ´¿ªÌù£¬ÎÒ¸öÈËˮƽÓÐÏÞ£¬ËùÒÔÔÚ´ËÅ×שÒýÓñ£¬±êÌâËäÊÇ´ðÒÉ£¬µ«ÊÇÎÒ¾õµÃ¸üÓ¦¸ÃÊÇÌÖÂÛ¡£´ó¼ÒÊõÒµÓÐר¹¥£¬VASPµÄÿ¸ö·½Ãæ²»¿ÉÄܶ¼ÕÆÎÕ¡£ËùÒÔ£¬ÌØ¿ª´ËÌù£¬¼ÓÇ¿½»Á÷£¬Íû¸÷λÈÏʶ²»ÈÏʶµÄÐÖµÜǰÀ´Åõ³¡£¬ ...

ÄãµÄÉèÖóöÏÖÈçÏ´íÎó£º
NSWÒ»°ãÉèÖÃΪ40-60¾Í¿ÉÒÔÁË£¬Àë×ÓÔÚ40²»³ÙÔ¥»¹Ã»ÓÐÊÕÁ²¾Í²»ÊÕÁ²ÁË
EDIFFGÉèÖõÄÌ«¸ßÁË£¬¶øÆäÄãÉèÖõÄÓÐÎó¿ÉÒÔÈçÏÂÉèÖãº
EDIFFG=-1E-3¾Í¿ÉÒÔÁË £¬-6ÍêȫûÓбØÒª¡£
¶øÇÒÄãÉèÖÃÁËLWAVE,LCHARG¶¼µÈÓÚFALSE£¬Õâ¸öÃüÁîʵ¼ÊÉÏÊDz»Êä³öWAVECAR,CHARGCARÎļþ£¬¿ÉÒÔ½ÚÊ¡¼ÆËãʱ¼ä
54Â¥2010-03-26 23:58:31
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

1003307944

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by wuchenwf at 2009-12-18 09:05:02:
ÏàÓ¦°æÖ÷ºÅÕÙ£¬ÌØÀ´¿ªÌù£¬ÎÒ¸öÈËˮƽÓÐÏÞ£¬ËùÒÔÔÚ´ËÅ×שÒýÓñ£¬±êÌâËäÊÇ´ðÒÉ£¬µ«ÊÇÎÒ¾õµÃ¸üÓ¦¸ÃÊÇÌÖÂÛ¡£´ó¼ÒÊõÒµÓÐר¹¥£¬VASPµÄÿ¸ö·½Ãæ²»¿ÉÄܶ¼ÕÆÎÕ¡£ËùÒÔ£¬ÌØ¿ª´ËÌù£¬¼ÓÇ¿½»Á÷£¬Íû¸÷λÈÏʶ²»ÈÏʶµÄÐÖµÜǰÀ´Åõ³¡£¬ ...

NSWÒ»°ãÉèÖÃΪ40-60¾Í¿ÉÒÔÁË£¬Àë×ÓÔÚ40²»³ÙÔ¥»¹Ã»ÓÐÊÕÁ²¾Í²»ÊÕÁ²
55Â¥2010-03-26 23:59:13
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

1003307944

Òø³æ (СÓÐÃûÆø)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by qianzhongying at 2010-03-06 12:54:20:
Õâ¸öIMAGES²ÎÊýÎÒûÓÃÓùý£¬ÊǸö²»³£ÓõIJÎÊý¡£Îª´ËÎÒÕÒÁËÒ»ÏÂ˵Ã÷Ê飬¸öÈ˸оõÄã¶ÔÕâ¸ö²ÎÊýµÄÀí½âºÃÏñÓеãÎÊÌ⣬¸ù¾Ý˵Ã÷ÊéÉÏ3.5.16µÄ½âÊÍ£¬Õâ¸öIMGAESÊǺͲ¢ÐÐÓйصÄÒ»¸ö²ÎÊý

²»ÖªµÀÄãµÄPOSCAR ÖеIJÎÊýÔõôÉèÖã¬INCARÖÐÊÕÁ²±ê×¼ÉèÖÃ̫СÁË¡£¿ÉÒÔÉè´óµã
56Â¥2010-03-27 00:00:58
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

kgdu

½ð³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
´ó¼ÒÓÐûÓÐÓÃvasp×ö¹ýSTMÄ£ÄâÄØ£¬ÏÖÔÚÕýÒªÓã¬Ô­ÀíÒ²²»ÖªµÀ£¬Ö»ÖªµÀÏÈËãpartial charge£¬ÔÙ»­Í¼£¬µ«ÊDz»ÖªµÀÔõô»­¡£Çë´ó¼Ò°ï°ï棡£¡£¡
57Â¥2010-04-01 08:42:17
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gavinliu7390

ľ³æ (ÖøÃûдÊÖ)

Ò¶ÂäÓ¥·É

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
aylayl08(½ð±Ò+1):ллָµã 2010-04-05 22:35
ÒýÓûØÌû:
Originally posted by wo8165827 at 2009-12-21 21:00:56:
ÄãºÃ£¬ÎÒÏëÎÊÏ£¬ÎªÊ²Ã´ÎÒËã×ÜÄܵÄʱºò£¬µÚÒ»²½ËãÁËΪ¸ºµÄ£¬¿ÉÊǵڶþ²½Ëã³öµÄÀ´×ÜÄÜȴΪÕý£¬±ä»¯Öµ»¹ºÜ´ó¡£ÕâÑùµÄ½á¹û¿ÉÒÔÓÃÂð£¿Ð»Ð»À²¡£

˵Ã÷ÄãµÄ½á¹¹Ã¿¸öÀë×Ó²½ºó±ä»¯ºÜ´ó¡£
ÕæÀíÊÇÒ»µãµã½Ó½üµÄ£¡
58Â¥2010-04-02 19:06:45
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gavinliu7390

ľ³æ (ÖøÃûдÊÖ)

Ò¶ÂäÓ¥·É

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
aylayl08(½ð±Ò+2):ллָµã£¬ÀÏÐÖ¿É·ñÖØÐ¿ª¸öVASP´ðÒÉÌûÄØ£¿wu°æÒªÍËÐÝÁË 2010-04-05 22:36
ÒýÓûØÌû:
Originally posted by yangfangwi at 2010-03-22 10:34:08:
ÎÒÏëÖªµÀ¹ØÓÚfµç×ÓµÄÇé¿ö£¿Ã²ËÆvaspÔÚ¼ÆË㺬fµç×ÓµÄÌåϵÓб׶ˣ¿£¿²»ÖªµÀÈ·ÇÐÔ­Òò£¿£¿Ð»Ð»

ÓÉÓÚfµç×Ó´¦ÓÚÉîÄܼ¶£¬ÊôÓÚÕ­´øµç×Ó¡£¶øvaspµÄDFTÀíÂÛÊÇ»ùÓÚÄÜ´øÄ£ÐÍ¡£ÓÐʱºò´¦ÀíÆðÀ´ÓÐÎÊÌâ¡£
vaspµÄ½â¾ö°ì·¨ÊÇLDA+U£¬»òÕßGGA+U.
ÕæÀíÊÇÒ»µãµã½Ó½üµÄ£¡
59Â¥2010-04-02 19:15:06
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ wuchenwf µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 265Çóµ÷¼Á +12 ·ç˵ËýÔçÍüÁË 2026-04-10 13/650 2026-04-10 18:56 by chemisry
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£©×ö¹ý·Ö×ÓʵÑé +7 ÏàÐűػá¹ââÍòÕ 2026-04-07 8/400 2026-04-10 16:53 by wrnwrn
[¿¼ÑÐ] Ò»Ö¾Ô¸211£¬»¯Ñ§Ñ§Ë¶£¬310·Ö£¬±¾¿ÆÖصãË«·Ç£¬Çóµ÷¼Á +19 ŬÁ¦·Ü¶·112 2026-04-04 20/1000 2026-04-10 12:15 by pengliang8036
[¿¼ÑÐ] Ò»Ö¾Ô¸211£¬»¯Ñ§Ñ§Ë¶£¬310·Ö£¬±¾¿ÆÖصãË«·Ç£¬Çóµ÷¼Á +16 ŬÁ¦·Ü¶·112 2026-04-06 18/900 2026-04-10 10:06 by may_ÐÂÓî
[¿¼ÑÐ] ²ÄÁÏר˶(0856) 339·ÖÇóµ÷¼Á +11 ¹þ¹þ¹þ¶ì¹þ¹þ¹þ 2026-04-04 11/550 2026-04-10 09:37 by 690616278
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤£¬Çóµ÷¼Á +11 won_qii 2026-04-07 11/550 2026-04-09 17:03 by luoyongfeng
[ÂÛÎÄͶ¸å] ÇóÖúÎÄÏ×Ô­ÎÄ 10+3 18500821399 2026-04-08 3/150 2026-04-09 16:56 by ±±¾©À³ÒðÈóÉ«
[¿¼ÑÐ] 085501»úеר˶ 302·Ö ²»ÌôרҵÇóµ÷¼Á +5 Íôij. 2026-04-09 5/250 2026-04-09 15:38 by ½¯ð©Óí
[¿¼ÑÐ] 265Çóµ÷¼Á +4 ·ç˵ËýÔçÍüÁË 2026-04-07 4/200 2026-04-09 13:59 by onlyÖÜ
[¿¼ÑÐ] һ־Ը³¶«´óѧ071000ÉúÎïѧѧ˶³õÊÔ·ÖÊý276Çóµ÷¼Á +3 Ľ¾øcc 2026-04-09 3/150 2026-04-09 09:57 by liuhuiying09
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄÏ´óѧÉúÎïѧѧ˶344 ÇóÉúÎïѧÏà¹Øµ÷¼Á/ÉúÎïÓëÒ½Ò© +7 ³¬È˲»»á·É@ 2026-04-08 7/350 2026-04-09 09:35 by gong120082
[¿¼²©] ²ÄÁÏ·½Ïò¿¼²©£¬ÇóÍÆ¼ö +3 ÑÔÓïaaa 2026-04-05 4/200 2026-04-08 22:22 by nxgogo
[¿¼ÑÐ] 265Çóµ÷¼Á +19 Сľ³æ085600 2026-04-06 21/1050 2026-04-08 10:38 by ÄæË®³Ë·ç
[¿¼ÑÐ] ±¾¿ÆÉúÎïÐÅϢѧ£¬×Ü·Ö362 Çó07 08µ÷¼Á +6 qСٻ1210 2026-04-06 6/300 2026-04-07 19:40 by macy2011
[¿¼ÑÐ] 22408 µ÷¼Á²ÄÁÏ +7 ÎÒ½Ðez 2026-04-06 8/400 2026-04-07 17:12 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Çóµ÷¼Á +4 µçÆøÐ¡Éñͯ 2026-04-04 6/300 2026-04-07 00:14 by guanxin1001
[¿¼ÑÐ] ר˶304ÕÒµ÷¼Á£¬Ò»Ïß³ÇÊÐ×îºÃ +3 ÀîlslÀî 2026-04-05 3/150 2026-04-06 12:16 by ffffjjjj
[¿¼ÑÐ] 324Çóµ÷¼Á +3 k¿ÉÀÖ 2026-04-05 4/200 2026-04-06 09:54 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +8 ÏàÐűػá¹ââÍòÕ 2026-04-05 10/500 2026-04-05 12:19 by Hdyxbekcb
[¿¼ÑÐ] ²ÄÁÏ383Çóµ÷¼Á +5 ¹ùÑôÑôÑô³É 2026-04-04 5/250 2026-04-04 19:06 by dongzh2009
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û