±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 3142  |  »Ø¸´: 20

jpchou

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

???????:
10?: Originally posted by identation at 2013-11-04 10:30:13
??????§á?????????????????????????????????????????
???????????????????????f????????...

??
????????@??
?????????
??????????
??? identation ????
??F??????????
??]????@????y
11Â¥2013-11-04 16:52:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

identation

½ð³æ (ÖøÃûдÊÖ)

¡ï ¡ï
franch: ½ð±Ò+2, лл»ØÌû½»Á÷ 2013-11-11 22:56:17
???????:
11?: Originally posted by jpchou at 2013-11-04 16:52:13
??
????????@??
?????????
??????????
??? identation ????
??F??????????
??]????@????y...

vasp?????????????????????????+3????????Sm3+;?????????????gga??Sm_3?????PAW????f???????§à??
12Â¥2013-11-04 19:40:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

losenq

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
10Â¥: Originally posted by identation at 2013-11-04 10:30:13
Õâ¸öÊÇÓпÉÄܵģ¬ÎÒ»³ÒÉÄãµÄÌåϵÀïÓÐÏ¡ÍÁÔªËØ£¬²»ÖªÊDz»ÊÇÕâÑù£¿
Ï¡ÍÁÔªËØÌåϵÊÕÁ²²»ÈÝÒ×£¬ÒòΪfµç×ӵĴæÔÚ...

ÄÄÀïÓÐɶ×ÓÏ¡ÍÁÔªËØÅ¶£¬¾ÍÊÇC,H,O,NÕâËÄÖÖÔªËØÅ¶¡£Ã»µÃÏ¡ÍÁÔªËØ¡£¡£¡£¡£¡£¡£Ò²²»Óÿ¼ÂÇ4F,5Fµç×ӰɺǺǡ£¡£¡£¡£
13Â¥2013-11-04 20:42:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

losenq

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
9Â¥: Originally posted by identation at 2013-11-04 10:29:08
Õâ¸öºÍÎÞ»úÓлúû¹ØÏµ Èç¹ûº¬ÓдÅÐÔÀë×Ó£¬¾ÍÐèÒª¿¼ÂÇÁË...

Ö»ÓÐC,H,O,N£¬²»ÊÇ´ÅÐÔÀë×Ó°É¡£¡£¡£¡£¡£
14Â¥2013-11-04 20:45:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liusj0228

Òø³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï
losenq: ½ð±Ò+2, ¡ïÓаïÖú 2013-11-04 22:16:07
identation: ½ð±Ò+1, лл½»Á÷ 2013-11-11 16:34:30
Ó¦¸ÃÊÇ×ÜÄÜÁ¿³ýÒÔÔ­×ÓÊý£¬Ò²¾ÍÊÇÿ¸öÔ­×ÓµÄÄÜÁ¿²îÊÕÁ²µ½1meV
Çë¸÷λ¸ßÊÖ²»ÁߴͽÌ
15Â¥2013-11-04 21:38:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

losenq

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
15Â¥: Originally posted by liusj0228 at 2013-11-04 21:38:39
Ó¦¸ÃÊÇ×ÜÄÜÁ¿³ýÒÔÔ­×ÓÊý£¬Ò²¾ÍÊÇÿ¸öÔ­×ÓµÄÄÜÁ¿²îÊÕÁ²µ½1meV

ÊÖ²áÉÏдµÄÊÇ×ÜÄÜ£¬²»ÊÇ1meV/atom
16Â¥2013-11-04 22:16:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

kelly612

Òø³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
identation: ½ð±Ò+1, лл½»Á÷ 2013-11-11 16:34:42
ÎÒµÄÌåϵҲÊdzöÏÖÕâÑùµÄÎÊÌ⣬¥Ö÷ÏÖÔÚ½â¾öÁËô£¿  Èç¹ûû½â¾öµÄ»°  ¿ÉÒÔ¿´¿´ÓÃÓÅ»¯ºÃµÄ½á¹¹ À´×ö²âÊÔ£¬ ¿´¿´Çé¿öÔõôÑù
17Â¥2013-11-11 14:56:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

losenq

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
17Â¥: Originally posted by kelly612 at 2013-11-11 14:56:41
ÎÒµÄÌåϵҲÊdzöÏÖÕâÑùµÄÎÊÌ⣬¥Ö÷ÏÖÔÚ½â¾öÁËô£¿  Èç¹ûû½â¾öµÄ»°  ¿ÉÒÔ¿´¿´ÓÃÓÅ»¯ºÃµÄ½á¹¹ À´×ö²âÊÔ£¬ ¿´¿´Çé¿öÔõôÑù

Õâ¸öÎÊÌâ¿ÖŽâ¾ö²»ÁË£¬ÒòΪDFT²»Äܺܺõش¦Àí·Ö×Ó¾§ÌåÀïÃæµÄ·¶µÃÍß¶û˹Á¦¡£Òò´Ë²Å»á³öÏÖÕâÑùµÄÇé¿ö£¬²»¹ÜÊÇÓÃÊ²Ã´ÊÆº¯Êý¶¼»á³öÏÖÕâÖÖ×´¿ö¡£
18Â¥2013-11-12 18:31:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jpchou

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
fzx2008: ½ð±Ò+2, ллָµ¼ 2013-11-13 09:25:53
ÒýÓûØÌû:
18Â¥: Originally posted by losenq at 2013-11-12 18:31:22
Õâ¸öÎÊÌâ¿ÖŽâ¾ö²»ÁË£¬ÒòΪDFT²»Äܺܺõش¦Àí·Ö×Ó¾§ÌåÀïÃæµÄ·¶µÃÍß¶û˹Á¦¡£Òò´Ë²Å»á³öÏÖÕâÑùµÄÇé¿ö£¬²»¹ÜÊÇÓÃÊ²Ã´ÊÆº¯Êý¶¼»á³öÏÖÕâÖÖ×´¿ö¡£...

ÎÒ²»ÓXµÃ·¶µÃÍß¶û˹Á¦
¸úÄãÓ‹Ëã²»ÊÕ”¿
ß@ƒÉÕß•þÓÐêP‚S
²»ÊÕ”¿µÄ†–î}²»•þÒòžéÄ㿼‘]·¶µÃÍß¶û˹Á¦
¶øÓÐËùŽÍÖú
Èç¹ûÄãÒªÔ‡
VASP ÊÇÓÐÖ§Ô®·¶µÃÍß¶û˹Á¦
ÓЃɷN
vdW-DF
http://cms.mpi.univie.ac.at/vasp ... undqvist_et_al.html

vdW-D2
http://cms.mpi.univie.ac.at/vasp/vasp/DFT_D2_method_Grimme.html

Ô‡¿´¿´°É
19Â¥2013-11-12 19:50:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

losenq

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
19Â¥: Originally posted by jpchou at 2013-11-12 19:50:05
ÎÒ²»ÓXµÃ·¶µÃÍß¶û˹Á¦
¸úÄãÓ‹Ëã²»ÊÕ”¿
ß@ƒÉÕß•þÓÐêP‚S
²»ÊÕ”¿µÄ†–î}²»•þÒòžéÄ㿼‘]·¶µÃÍß¶û˹Á¦
¶øÓÐËùŽÍÖú
Èç¹ûÄãÒªÔ‡
VASP ÊÇÓÐÖ§Ô®·¶µÃÍß¶û˹Á¦
ÓЃɷN
vdW-DF
http://cms.mpi.univie.ac.at/vasp/vasp ...

²»¹ýÕâ¸ö¶ÔVASP°æ±¾ÓÐÒªÇó£¬Îҵİ汾ºÃÏñûÕâô¸ß£¬Ïȱ£´æ×Å¡£ºÜ¸øÁ¦°¡£¡
20Â¥2013-11-13 19:23:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ losenq µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 0854Çóµ÷¼Á +4 assdll 2026-04-05 4/200 2026-04-06 12:29 by ÖзÉÔº¿Õ¹ÜѧԺÑ
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϾ©º½¿Õº½Ìì´óѧ ²ÄÁÏÓ뻯¹¤329·ÖÇóµ÷¼Á +8 Mr. Z 2026-04-05 8/400 2026-04-06 09:24 by dongzh2009
[¿¼ÑÐ] ÕÒµ÷¼Á +10 ³þÇÇÇÇ 2026-04-01 10/500 2026-04-05 22:19 by syh9288
[¿¼ÑÐ] 285Çóµ÷¼Á +4 ¶ñ·¨´ó¶þµÄÆøÎ¶ß 2026-04-05 5/250 2026-04-05 20:32 by 286640313
[¿¼ÑÐ] 080200ѧ˶£¬277·Ö£¬ÊýÒ»104£¬Çó´ø×ߣ¡ +7 Æ¿×ÓPZ 2026-03-31 7/350 2026-04-05 17:49 by liucky
[¿¼ÑÐ] 270Çóµ÷¼Á +9 С½Üpp 2026-03-31 11/550 2026-04-05 11:02 by ·çÓêÎÞÇç
[¿¼ÑÐ] Äܶ¯µ÷¼Á326ר˶ +4 wan112233 2026-04-04 4/200 2026-04-04 22:47 by yu221
[¿¼ÑÐ] µ÷¼Á +11 JLLLLLLLLLL 2026-04-03 11/550 2026-04-04 22:21 by hemengdong
[¿¼ÑÐ] Çóµ÷¼Á +3 ffyyu 2026-04-02 3/150 2026-04-04 19:03 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 0710ÉúÎïѧ336·ÖÇóµ÷¼Á +6 kiyy 2026-04-01 8/400 2026-04-04 10:10 by kiyy
[¿¼ÑÐ] 294Çóµ÷¼Á +6 Grey_Ey 2026-04-03 6/300 2026-04-03 20:46 by ÐÀϲ777
[¿¼ÑÐ] Ò»Ö¾Ô¸Äϲý´óѧ324Çóµ÷¼Á +13 hanamiko 2026-04-01 13/650 2026-04-03 18:30 by lsÁõ˧
[»ù½ðÉêÇë] esi¸ß±»ÒýÂÛÎÄÊDz»ÊÇÄܶÔÖбêÓÐËù¼Ó·ÖºÍ°ïÖúÄØ +5 redcom 2026-04-01 6/300 2026-04-03 15:15 by Howard28
[¿¼ÑÐ] 320Çóµ÷¼Á +5 Õñ¡ªTZ 2026-04-02 5/250 2026-04-03 14:42 by fxue1114
[¿¼ÑÐ] 285Çóµ÷¼Á +14 AZMK 2026-04-02 14/700 2026-04-02 15:54 by ÉϾÅÌìÀ¿Ô£¨ºÃÔ
[¿¼ÑÐ] ²ÄÁÏ»¯¹¤340Çóµ÷¼Á +5 jhx777 2026-03-30 5/250 2026-04-02 12:45 by smileboy2006
[¿¼ÑÐ] 303·Ö 0807ѧ˶Çóµ÷¼Á +3 TYC3632 2026-04-01 3/150 2026-04-01 19:24 by lwk2004
[¿¼ÑÐ] ¿¼ÑвÄÁϹ¤³Ì351·Öµ÷¼Á +5 Õû¸öºÃµÄ 2026-03-31 5/250 2026-04-01 09:36 by topgun2009
[¿¼ÑÐ] ±¾2Ò»Ö¾Ô¸C9-333·Ö£¬²ÄÁÏ¿ÆÑ§Ó빤³Ì£¬Çóµ÷¼Á +9 ÉýÉý²»½µ 2026-03-31 9/450 2026-03-31 18:01 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ¿¼Ñе÷¼ÁÇóÖú +7 13287130938 2026-03-31 7/350 2026-03-31 16:39 by 690616278
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û