Znn3bq.jpeg
²é¿´: 1463  |  »Ø¸´: 14
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

chiweijie

½û³æ (ÖøÃûдÊÖ)

±¾ÌûÄÚÈݱ»ÆÁ±Î

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

panyu_py

½ð³æ (ÕýʽдÊÖ)

# SCF input for VASP
# Note that VASP use the First 0ccurence of a KEYword
  SYSTEM = (Tio2)36-static

    PREC = Accurate
   ENCUT = 500
  IBRION = -1
     NSW = 0
   EDIFF = 1.0E-05
    ISIF = 2
  ISTART = 1
  ICHARG = 11
  ISMEAR = 0
   SIGMA = 0.2
   EMIN = -20.0
    EMAX = 15.0
   RWIGS = 1.47 1.33 1.11 0.75 0.32
    NPAR = 6

48  48   1   0
  0.2046513E+02  0.8801053E-09  0.8834435E-09  0.1263566E-08  0.5000000E-15
  1.000000000000000E-004
  CARE
(TiO2)36-static
ºÜ¶àʱºòÎÒÃÇÖ»ÊÇÐèÒªÒ»¸öССµÄ¹ÄÀø¾Í¿ÉÒÔÈÃ×Ô¼º±äµÃ¸üºÃ¡£
9Â¥2014-04-01 13:24:38
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 15 ¸ö»Ø´ð

chiweijie

½û³æ (ÖøÃûдÊÖ)

±¾ÌûÄÚÈݱ»ÆÁ±Î

2Â¥2014-04-01 11:16:14
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hy1987007

ľ³æ (ÖøÃûдÊÖ)

²»ÄÜÖØÐÂËãÒ»ÏÂô
3Â¥2014-04-01 11:59:42
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chiweijie

½û³æ (ÖøÃûдÊÖ)

±¾ÌûÄÚÈݱ»ÆÁ±Î

4Â¥2014-04-01 12:10:43
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷±±¹¤Òµ´óѧ289 085602 +31 yangæÃ 2026-04-10 31/1550 2026-04-11 00:19 by gong120082
[¿¼ÑÐ] 265Çóµ÷¼Á +12 ·ç˵ËýÔçÍüÁË 2026-04-10 13/650 2026-04-10 18:56 by chemisry
[¿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] 344Çóµ÷¼Á +7 ؼ·çѩҹ¹éÈËØ¼ 2026-04-09 7/350 2026-04-10 12:05 by pengliang8036
[¿¼ÑÐ] ¿¼ÑжþÂÖµ÷¼Á +8 ¹ÊÈË?? 2026-04-09 8/400 2026-04-10 09:44 by Çà÷duoduo
[¿¼ÑÐ] 312Çóµ÷¼Á +3 Àîºè·É·É 2026-04-06 3/150 2026-04-09 17:32 by wp06
[¿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] 070300»¯Ñ§Ñ§Ë¶311·ÖÇóµ÷¼Á +18 Áº¸»¹óÏÕÖÐÇó 2026-04-04 20/1000 2026-04-09 11:18 by ßÕßÕßÕßÉßÉßÉ
[¿¼ÑÐ] ÇóÖú071001µ÷¼Á£¡£¡£¡ +7 »ÆÊØËÉ 2026-04-05 8/400 2026-04-09 09:07 by ÐìÁ¼°×ü´óÏÀ
[¿¼ÑÐ] 285Çóµ÷¼Á +20 ŶßϺôo 2026-04-04 20/1000 2026-04-08 22:23 by yutian743
[¿¼ÑÐ] 287Çóµ÷¼Á +6 Fnhc 2026-04-07 6/300 2026-04-08 10:05 by xingguangj
[¿¼²©] ²©Ê¿ÉêÇë +3 IQwQl 2026-04-05 3/150 2026-04-07 20:31 by greychen00
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄÏ090202Çóµ÷¼Á +4 ÔÚÏßÇóÓÐѧÉÏ 2026-04-07 4/200 2026-04-07 19:47 by biomichael
[¿¼ÑÐ] 277Çóµ÷¼Á ÊýÒ»104·Ö +9 Æ¿×ÓPZ 2026-04-05 14/700 2026-04-07 17:52 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 22408 318·ÖÇóµ÷¼Á +4 ÇڷܵÄСÁý°ü 2026-04-06 6/300 2026-04-07 15:05 by Ö½º×555
[¿¼ÑÐ] ¿¼Ñе÷¼Á +7 15615482637 2026-04-04 7/350 2026-04-06 22:56 by chenzhimin
[¿¼ÑÐ] ¿¼Ñе÷¼Á +3 WwwwwwwÍÛ 2026-04-06 3/150 2026-04-06 20:55 by lbsjt
[¿¼ÑÐ] ¿¼Ñе÷¼Á +5 ÃÀÀöµÄyouth_ 2026-04-04 6/300 2026-04-06 06:57 by houyaoxu
[¿¼ÑÐ] Äܶ¯µ÷¼Á326ר˶ +4 wan112233 2026-04-04 4/200 2026-04-04 22:47 by yu221
[¿¼ÑÐ] 325Çóµ÷¼Á +4 ´º·ç²»½èÒâ 2026-04-04 4/200 2026-04-04 14:46 by ÏæÅ©´¢ÄܲÄÁÏ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û