Znn3bq.jpeg
²é¿´: 2426  |  »Ø¸´: 7

gaogh

Òø³æ (³õÈëÎÄ̳)

[½»Á÷] ¡¾ÇóÖú¡¿vaspµÄNEB¼ÆËã,Êä³öÐèÒªÄÄЩ²ÎÊý? ÒÑÓÐ2È˲ÎÓë

лл,ÎÒµÚÒ»´Î×÷Õâ¸ö,ÈÏÕæ¿´ÁËÂÛ̳ÀïÃæµÄÌû×Ó,outÎļþÏÔʾ²¢Ã»ÓмÆËã½áÊø,²»ÖªµÀ¶¼ÊÇÕâÑùµÄô?
ÔÙ01,0203Îļþ¼ÐÀïÃæÓÐһЩÉú³ÉµÄÎļþµ«ÊÇÁ¬contcar¶¼Ã»Êý¾Ý,Ó¦¸ÃÊÇûËãÍêô?
ÄÇôËãÍêÒÔºó¿´Ê²Ã´Êý¾ÝÄØ?лл
stdoutÀïÃæÄÜ»ñµÃʲôÊý¾Ý?
incar
:
SYSTEM = NEB
PREC = Normal ! standard precision

!ENMAX = 400  ! maximum of ENMAX for B and N
ALGO = Fast  ! electronic relaxation

!NELM = 40
ISMEAR = 0 ; SIGMA = 0.1  ! Gaussian smearing, -5 for tetrahedron method
! IDIPOL = 4 !full dipole correction

   !ISPIN = 2  magnetic system
   IBRION = 3
    ISIF= 2

   IMAGES = 4
   SPRING = -5

  NSW = 800

IBRION = 2
!POTIM = 0.2 default is 0.5

LREAL = Auto ! real space projection for a large system
              ! remove this for an accurate calculation
! EDIFF = 0.1E-04 1.E-04 later, electronic convergence criteria
EDIFFG = -0.04 ! later, criteria for ionic relaxation

ÎÊÌâÊǼÆËã½áÊøÒÔºó,ÄÄЩÊý¾Ý¿ÉÒÔÈÃÎÒ·ÖÎöÄØ?лл

[ Last edited by gaogh on 2009-11-12 at 09:55 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

ice_rain

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï
gaogh(½ð±Ò+1,VIP+0):лл 11-12 09:55
ÄãµÄINCAR²ÎÊýÔõôÉèÖõģ¬Ìù³öÀ´£¬ÕâÑù²ÅºÃ˵°¡
2Â¥2009-11-12 09:41:36
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ice_rain

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï
zxzj05(½ð±Ò+1,VIP+0):ÌÖÂÛ½±Àø£¡ 11-17 22:02
ÄãÉèÁ˼¸¸öimages°¡£¬Ëĸö»¹ÊÇÈý¸ö°¡
3Â¥2009-11-12 14:06:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gaogh

Òø³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
Originally posted by ice_rain at 2009-11-12 14:06:
ÄãÉèÁ˼¸¸öimages°¡£¬Ëĸö»¹ÊÇÈý¸ö°¡

4¸öÒòΪ±ØÐëºÍcpuÊýÄ¿Õû³ý,ËùÒÔÑ¡ÔñÁË4¸ö+ÉÏ00,05Ò»¹²6¸ö
4Â¥2009-11-12 19:50:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ztwang

Í­³æ (СÓÐÃûÆø)

ͬÎÊ£¬°ïÄã¶¥ÆðÀ´
5Â¥2009-11-17 11:35:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gaogh

Òø³æ (³õÈëÎÄ̳)

6Â¥2009-11-17 16:40:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

°®Ï§»¨²Ý

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
Originally posted by gaogh at 2009-11-12 19:50:48:

4¸öÒòΪ±ØÐëºÍcpuÊýÄ¿Õû³ý,ËùÒÔÑ¡ÔñÁË4¸ö+ÉÏ00,05Ò»¹²6¸ö

Ŷ£¬
Ôõôһ¸ö¾ßÌåµÄ˵·¨¡£
±ÈÈçÔÚMPIÉÏ×ö²¢ÐÐÔËË㣬
¿ÉÒÔÑ¡ÔñnodesÒÔ¼°Ã¿¸önodeÉϵĺËÊý
Õâ¸öºÍimageÊýĿҪÔõô¸öÕû³ý·¨ÄØ£¿
Ò»²½Ò»²½È¥ÊµÏÖ×Ô¼ºµÄÄ¿±ê£¬²»ÒªÈÃ×Ô¼º³ÉΪ×Ô¼ºµÄ°í½Åʯ£¬¿ËÖÆ×Ô¼º£¡
7Â¥2010-07-01 19:49:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cenwanglai

ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)

ÀϺÍɽâ«ËöÅɾŶÎ

ÓÅÐã°æÖ÷

¡ï ¡ï
hedaors(½ð±Ò+1):thanks 2010-07-01 20:33:02
zzy870720z(½ð±Ò+1):ËûÃÇ·¢Ìû²»»áÈ¥ËÑË÷µÄ£¬ºÇºÇ£¬ÐÁ¿àÁË 2010-07-01 20:34:18
ÒýÓûØÌû:
Originally posted by °®Ï§»¨²Ý at 2010-07-01 19:49:01:



Ŷ£¬
Ôõôһ¸ö¾ßÌåµÄ˵·¨¡£
±ÈÈçÔÚMPIÉÏ×ö²¢ÐÐÔËË㣬
¿ÉÒÔÑ¡ÔñnodesÒÔ¼°Ã¿¸önodeÉϵĺËÊý
Õâ¸öºÍimageÊýĿҪÔõô¸öÕû³ý·¨ÄØ£¿

Òª×öNEB?ÓиövtstoolµÄ¹úÍâÍøÕ¾ÌṩCINEBµÄ´úÂë,±àÒë½øVASPÖоͿÉÒԱȽϷ½±ãµÄËãNEBÁË.»¹Óв»ÉٺõĽű¾¿ÉÒÔÓÃ.VASPÊÖ²áÉÏÒ²ÓÐNEBµÄ˵Ã÷.ºÇºÇ.

Сľ³æÀïÓв»ÉÙ½²NEBµÄÌû×Ó,¿ÉÒԲο¼Ò»ÏÂ.
8Â¥2010-07-01 20:12:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ gaogh µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] È˹¤ÖÇÄÜ320µ÷¼Á08¹¤À໹Óлú»áÂð +11 Õñ¡ªTZ 2026-04-10 11/550 2026-04-10 21:51 by blankyung
[¿¼ÑÐ] Çóµ÷¼Á288 +6 ioodiiij 2026-04-10 8/400 2026-04-10 21:07 by zhouxiaoyu
[¿¼ÑÐ] 307Çóµ÷¼Á +8 tzq94092 2026-04-10 8/400 2026-04-10 17:33 by 286640313
[¿¼ÑÐ] 085404 298·ÖÇóµ÷¼Á +10 ºôÀ²ºôÀ²ºôºôºô 2026-04-10 11/550 2026-04-10 16:44 by wangy0907
[¿¼ÑÐ] 269Çóµ÷¼Á +10 °¡°¡ÎÒÎÒ 2026-04-07 10/500 2026-04-10 10:38 by ¸ßά´º
[¿¼ÑÐ] ¿¼ÑжþÂÖµ÷¼Á +8 ¹ÊÈË?? 2026-04-09 8/400 2026-04-10 09:44 by Çà÷duoduo
[¿¼ÑÐ] ¹¤¿Æ273µ÷¼Á +5 X1999 2026-04-09 6/300 2026-04-10 07:52 by 1753564080
[¿¼ÑÐ] 286Çóµ÷¼Á +19 Faune 2026-04-08 20/1000 2026-04-09 08:36 by ŶŶ123
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÄÏʦ·¶´óѧ0702ÎïÀíѧ305µ÷¼Á +4 Äî³£°² 2026-04-07 6/300 2026-04-08 22:53 by bljnqdcc
[¿¼ÑÐ] 331Çóµ÷¼Á +5 luoxin0706. 2026-04-08 5/250 2026-04-08 22:15 by zhouyuwinner
[¿¼ÑÐ] 265Çóµ÷¼Á +19 Сľ³æ085600 2026-04-06 21/1050 2026-04-08 10:38 by ÄæË®³Ë·ç
[¿¼ÑÐ] 388Çóµ÷¼Á +6 ËÄ´¨ÍõÌÎ 2026-04-07 8/400 2026-04-08 00:17 by JourneyLucky
[¿¼ÑÐ] 277Çóµ÷¼Á ÊýÒ»104·Ö +9 Æ¿×ÓPZ 2026-04-05 14/700 2026-04-07 17:52 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©»¯¹¤085600 310·ÖÇóµ÷¼Á +20 0856²ÄÁÏÓ뻯¹¤3 2026-04-04 22/1100 2026-04-07 15:14 by Éϰ¶¿ì¿ì
[¿¼ÑÐ] һ־Ը̫ԭÀí¹¤´óѧ¼ÆËã»ú¼¼Êõר˶348£¬Çóµ÷¼ÁÖ¸µ¼ +3 nexious 2026-04-05 3/150 2026-04-07 08:19 by jp9609
[¿¼ÑÐ] Ò»Ö¾Ô¸ËÕÖÝ´óѧ²ÄÁϹ¤³Ì£¨085601£©×¨Ë¶ÓпÆÑо­ÀúÈýÏî¹ú½±Á½¸öʵÓÃÐÍרÀûÒ»ÏîÊ¡¼¶Á¢Ïî +11 ´ó»ðɽС»ðɽ 2026-04-05 11/550 2026-04-06 22:55 by yunlongyang
[¿¼ÑÐ] ²ÄÁϹ¤³Ì310ר˶µ÷¼Á +14 ÀÌÀÌÎÒ¡­. 2026-04-04 15/750 2026-04-06 14:18 by lqwchd
[¿¼ÑÐ] 285Çóµ÷¼Á +8 AZMK 2026-04-04 11/550 2026-04-06 13:56 by BruceLiu320
[¿¼ÑÐ] ¹¤¿Æ370Çóµ÷¼Á +3 äçÐļ弦µ° 2026-04-05 3/150 2026-04-06 10:55 by ÕâÊÇÒ»¸öÎÞÁĵÄê
[¿¼ÑÐ] 302·Ö 085601Çóµ÷¼ÁÍÆ¼ö +11 zyxÉϰ¶£¡ 2026-04-05 11/550 2026-04-05 22:13 by dongzh2009
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û