Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 1527  |  »Ø¸´: 8
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

zxgxbh2008

Í­³æ (СÓÐÃûÆø)

[ÇóÖú] ¾²Ì¬¼ÆËã

ÎÒÔÚ×ö±íÃæÎÊÌâʱ£¬ÎªÊ²Ã´¶Ô¹è³¬Ô­°û½á¹¹ÓÅ»¯Ê±ÊÕÁ²ÁË£¬µ«¾²Ì¬¼ÆËãʱÔõô²»ÊÕÁ²ÄØ£¬ÒÔÏÂÊÇÎÒµÄINCARÎļþ£¬Ï£Íû¸÷λ°ïÎÒ¿´¿´ÊÇʲôÎÊÌ⣬ллÁË
# SCF input for VASP
# Note that VASP uses the FIRST occurence of a keyword
# Extra input added by hand
#RWIGS=1.11
LREAL=Auto
NPAR=1
NELM=200
# End of extra input

SYSTEM = (Si)64  (P1) ~ 265 minimized: (Pearson #1817142)_1 1 0 0  surface (#1)_2x4x1_1 (VASP)

    PREC = Normal
   ENCUT = 400
  IBRION = -1
     NSW = 0
    ALGO = Normal (blocked Davidson)
    NELM = 60
  NELMIN = 2
   EDIFF = 1e-4
  EDIFFG = -0.02
VOSKOWN = 1
  NBLOCK = 1
   ISPIN = 1
  INIWAV = 1
  ISTART = 0
  ICHARG = 2
   LWAVE = .TRUE.
  LCHARG = .TRUE.
ADDGRID = .FALSE.
  ISMEAR = -5
   SIGMA = 0.2
   LREAL = .FALSE.
RWIGS = 1.11
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

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

zxgxbh2008

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by maomao7910 at 2011-07-20 09:46:27:
ÎÒÕÒµ½Ò»¸ö·½·¨£¬°ÑÇ°ÃæÓÅ»¯Ê±×îºóÊÕÁ²ÄDz½µÄwavecarÎļþ¿¼µ½¾²Ì¬¼ÆËãÎļþ¼ÐÖУ¬istartÓÃĬÈÏ¡£ÕâÑùÄܺܿìÊÕÁ²¡£

ÕÒµ½wavecarÎļþÁË£¬Ôõô¿¼µ½¾²Ì¬¼ÆËãµÄÎļþÖÐÄØ£¬¾ßÌåÔõÃ´ÅªÄØ£¬Ð»Ð»ÁË
5Â¥2011-07-20 11:06:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð

maomao7910

½ð³æ (СÓÐÃûÆø)

°¥£¬ÎÒÒ²Óöµ½£¬ÓÅ»¯Ê±£¬µÚÒ»¸öÀë×Ó²½ÅÜ27²¿µç×ÓÊÕÁ²£¬ºóÃæµÄÀë×Ó²½7£¬8²½¾ÍÊÕÁ²¡£×ö¾²Ì¬ismear£½ £­5¾Í60²½Ò²²»ÊÕÁ²£¬dEÔÚ E£­01ºÍE£­02Ö®¼äÕðµ´¡£ºóÃæµÄdfpt»¹×Ô¼ºËãÄØ¡£»»ÁËismearÓÐʲôºÃµÄ·½·¨ÊÕÁ²ÄØ£¿
2Â¥2011-07-19 19:56:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

maomao7910

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

zxgxbh2008(½ð±Ò+8): 2011-07-20 11:03:00
ÎÒÕÒµ½Ò»¸ö·½·¨£¬°ÑÇ°ÃæÓÅ»¯Ê±×îºóÊÕÁ²ÄDz½µÄwavecarÎļþ¿¼µ½¾²Ì¬¼ÆËãÎļþ¼ÐÖУ¬istartÓÃĬÈÏ¡£ÕâÑùÄܺܿìÊÕÁ²¡£
3Â¥2011-07-20 09:46:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zxgxbh2008

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by maomao7910 at 2011-07-20 09:46:27:
ÎÒÕÒµ½Ò»¸ö·½·¨£¬°ÑÇ°ÃæÓÅ»¯Ê±×îºóÊÕÁ²ÄDz½µÄwavecarÎļþ¿¼µ½¾²Ì¬¼ÆËãÎļþ¼ÐÖУ¬istartÓÃĬÈÏ¡£ÕâÑùÄܺܿìÊÕÁ²¡£

wavecarÎļþÊÇÄǸöѽ£¬ÎÒÓõĽçÃæÊÇMedeaµÄ£¬ÎÒ²»ÖªµÀwavecarÎļþÄØ
4Â¥2011-07-20 11:04:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 290µ÷¼ÁÉúÎï0860 +29 ÍÛ¹þ¹þ£¬¡£ 2026-04-11 32/1600 2026-04-14 13:49 by ³ÂƤƤ
[¿¼ÑÐ] ¸÷λÀÏʦºÃ£¬Çóµ÷¼Á£¬±¾¿Æ211£¬Ò»Ö¾Ô¸Ìì½ò´óѧÉúÎïÓëҽҩѧ˶£¬²îÁ½Ãû¼ȡ¡£ +10 ·ÁùÁùjjj 2026-04-13 10/500 2026-04-14 07:08 by babysonlkd
[¿¼ÑÐ] Çóµ÷¼Á +3 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 3/150 2026-04-14 01:00 by Íõ¬Bè±
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£©×ö¹ý·Ö×ÓʵÑé +9 ÏàÐűػá¹ââÍòÕ 2026-04-07 10/500 2026-04-13 10:20 by ¿Éµ­²»¿ÉÍü
[¿¼ÑÐ] 305Çóµ÷¼Á +6 77Qi 2026-04-07 6/300 2026-04-12 02:30 by Çï¶¹²ËÑ¿
[¿¼ÑÐ] 11408¡£358Çóµ÷¼Á +3 TMYzds 2026-04-07 3/150 2026-04-11 17:10 by µªÆøÆøÆø
[¿¼ÑÐ] 296Çóµ÷¼Á +6 Íô£¡£¿£¡ 2026-04-09 6/300 2026-04-11 11:25 by zhq0425
[¿¼ÑÐ] 298Çóµ÷¼Á +5 ²ÐºÉÐÂÁø 2026-04-07 5/250 2026-04-11 11:02 by ×ÏêØ×ÏÆå
[¿¼ÑÐ] ũѧ0904 312Çóµ÷¼Á +6 Say Never 2026-04-10 6/300 2026-04-11 10:33 by wwj2530616
[¿¼ÑÐ] 085402ͨÐŹ¤³Ìµ÷¼Á£¬ÓÐ4Ïîѧ¿Æ¾ºÈü¹ú½±£¨µçÈü¹ú¶þ£©£¬Ë¶Ê¿Ñо¿Éúµ÷¼Á×Ô¼öÐÅ¡£ +5 mÓÀo²»vÑÔoÆúm 2026-04-09 5/250 2026-04-11 09:33 by zhq0425
[¿¼ÑÐ] 342µç×ÓÐÅϢר˶Çóµ÷¼Á +9 ÄãÈÃÎÒÔõôÀóÖ¦ 2026-04-10 10/500 2026-04-11 08:33 by zhq0425
[¿¼ÑÐ] µ÷¼Á +19 СÕÅZA 2026-04-10 20/1000 2026-04-10 22:08 by Öí»á·É
[¿¼ÑÐ] ¼ª´ó¼ÆËã»ú¼¼Êõ331·Ö£¬Ó¢ÓïÁù¼¶£¬Çóµ÷¼Á +3 ·å·å021116 2026-04-09 3/150 2026-04-10 20:01 by chemisry
[¿¼ÑÐ] ¼ÆËã»úÀàÇóµ÷¼Á£¬22408-274·Ö +7 Éϰ¶deС³æ 2026-04-09 8/400 2026-04-10 19:56 by fxue1114
[¿¼ÑÐ] Ò»Ö¾Ô¸¾©Çø985£¬085401µç×ÓÐÅÏ¢£¬±¾¿Æµç×ÓÐÅÏ¢ +3 Ñô¹â¿ªÀʵÄÄк¢ 2026-04-10 3/150 2026-04-10 16:29 by sophia_93
[¿¼ÑÐ] 293µ÷¼Á +25 yj1221 2026-04-08 26/1300 2026-04-10 15:02 by ²ñС°×
[¿¼ÑÐ] µ÷¼ÁÉêÇë086000Ò»Ö¾Ô¸Î÷±±Å©ÁֿƼ¼´óѧÉúÎïÓëÒ½Ò©320·Ö-±¾¿ÆÆë³¹¤Òµ´óѧ +3 ÃÀÃÀŮʿ 2026-04-09 3/150 2026-04-10 10:31 by liuhuiying09
[¿¼ÑÐ] Çóµ÷¼Á +11 ôæôæÒ»ÊéÉú 2026-04-09 13/650 2026-04-10 10:27 by liuhuiying09
[¿¼ÑÐ] 085601³õÊÔ330·ÖÕÒµ÷¼Á +10 Á÷ÐÄÄ̻ưül 2026-04-09 10/500 2026-04-10 08:14 by Sammy2
[¿¼ÑÐ] 286Çóµ÷¼Á +19 Faune 2026-04-08 20/1000 2026-04-09 08:36 by ŶŶ123
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û