²é¿´: 2256  |  »Ø¸´: 14

Ìì®ÐÇ

ľ³æ (ÖøÃûдÊÖ)

[ÇóÖú] ÄÜ´øÍ¼¼ÆËã³öÀ´»­µÄ²»¶Ô¾¢£¬ÔõÃ´ÆÆ£¿ ÒÑÓÐ2È˲ÎÓë

ÓÃVASP¼ÆËã¸ÆîÑ¿óµÄÄÜ´ø½á¹¹Í¼£¬¼ÆËãÍêÓÃ×÷ͼÈí¼þ»­³öÄÜ´ø½á¹¹Í¼£¬·¢ÏÖÄÜ´øÍ¼¶à³öÀ´ÁËÒ»¶Î£¬ÈçͼÖкìÉ«±ê×¢µÄ£¬ÇëÎÊÕâÊÇʲôԭÒòÔì³ÉµÄÄØ£¿KµãÊÖ¶¯ÉèÖõÄÏßÐÔģʽ¡£
INCARÈçÏ£º
SYSTEM  = perovskite
ENCUT   = 500
ISTART  = 1
ICHARG  = 11
IBRION  = -1
NSW  = 0
LUSE_VDW = .TRUE.
AGGAC = 0.000
GGA = RE
ISPIN   = 2
ISMEAR  = 0
SIGMA = 0.05
EDIFF   = 1E-5
EDIFFG  = 1E-4
PREC    = A
Çë¸÷·´óÉñÖ¸µãһϣ¬Ð»Ð»£¡

ÄÜ´øÍ¼¼ÆËã³öÀ´»­µÄ²»¶Ô¾¢£¬ÔõÃ´ÆÆ£¿
4[YL_F8KAZQIL2LAM(L%((V.png
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ֻΪ³É¹¦Ñ°ÀíÓÉ£¬²»ÎªÊ§°ÜÕÒ½è¿Ú
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
»ØÌûÖ§³Ö ( ÏÔʾ֧³Ö¶È×î¸ßµÄǰ 50 Ãû )

MR.L.413

гæ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
Ìì®ÐÇ: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2015-10-19 14:27:56
¸Ð¾õÄãµÄINCARÉèÖÃÓÐÎÊÌ⣬ÊÕÁ²ÅоÝ×îºÃÓÃÁ¦µÄ±ê×¼£¬¶øÇÒÄãµÄÄÜÁ¿Åоݾ«¶ÈÌ«µÍ£¬Ò»°ãÓÃ-0.01eV/AµÄÊÕÁ²ÅоݱȽÏÈÃÈËÐÅ·þ

·¢×ÔСľ³æIOS¿Í»§¶Ë
2Â¥2015-10-19 11:42:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

³åÌì·ÉÁú

ľ³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
Ìì®ÐÇ: ½ð±Ò+2 2015-10-20 08:51:42
ÒýÓûØÌû:
8Â¥: Originally posted by Ìì®ÐÇ at 2015-10-19 22:51:53
ûÓаɣ¬ÎÒÉèÖÃKPOINTSʱÊÇLineģʽ£¬Ñ¡Á˼¸¸ö¸ß¶Ô³ÆµãÁ¬½ÓÆðÀ´µÄ£¬²»ÖªµÀÓÐûÓжà³öÀ´µÄÄÇÒ»¶Î...

ÄãÕâÊÇÓÃp4vasp¿´½á¹ûÔÙתÈëµ½origin»­Í¼Â𣿿´ÆðÀ´ÏñתµÄʱºòÊý¾Ý´íÐÐʲôµÄ

·¢×ÔСľ³æIOS¿Í»§¶Ë
9Â¥2015-10-20 00:04:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÆÕͨ»ØÌû

gentaigongbo

Ìú³æ (³õÈëÎÄ̳)

ÎÞÄÜΪÁ¦
3Â¥2015-10-19 13:10:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ìì®ÐÇ

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by MR.L.413 at 2015-10-19 11:42:58
¸Ð¾õÄãµÄINCARÉèÖÃÓÐÎÊÌ⣬ÊÕÁ²ÅоÝ×îºÃÓÃÁ¦µÄ±ê×¼£¬¶øÇÒÄãµÄÄÜÁ¿Åоݾ«¶ÈÌ«µÍ£¬Ò»°ãÓÃ-0.01eV/AµÄÊÕÁ²ÅоݱȽÏÈÃÈËÐÅ·þ

ºÃµÄ£¬ÎÒÖØÐÂÉèÖÃÒ»ÏÂINCARÊÔÊÔ£¬Ð»Ð»
ֻΪ³É¹¦Ñ°ÀíÓÉ£¬²»ÎªÊ§°ÜÕÒ½è¿Ú
4Â¥2015-10-19 14:31:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

³åÌì·ÉÁú

ľ³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÕâÊÇ»­Í¼Ê±ºò³öbugÁ˰É

·¢×ÔСľ³æIOS¿Í»§¶Ë
5Â¥2015-10-19 19:06:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ìì®ÐÇ

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
5Â¥: Originally posted by ³åÌì·ÉÁú at 2015-10-19 19:06:39
ÕâÊÇ»­Í¼Ê±ºò³öbugÁ˰É

²»Êǵ쬼ÆËã³öÀ´µÄ½á¹û¾Í²»Ì«¶Ô¾¢
ֻΪ³É¹¦Ñ°ÀíÓÉ£¬²»ÎªÊ§°ÜÕÒ½è¿Ú
6Â¥2015-10-19 19:36:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

³åÌì·ÉÁú

ľ³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï
Ìì®ÐÇ: ½ð±Ò+3 2015-10-19 22:52:01
ÒýÓûØÌû:
6Â¥: Originally posted by Ìì®ÐÇ at 2015-10-19 19:36:12
²»Êǵ쬼ÆËã³öÀ´µÄ½á¹û¾Í²»Ì«¶Ô¾¢...

ºá×Ŷà³öÀ´Ò»¶ÎµÄºá×ø±êÊÇʲô£¿ÄãÉèÖÃÄÜ´øµÄkµãʱºòÓÐÕâÒ»¶ÎÂð

·¢×ÔСľ³æIOS¿Í»§¶Ë
7Â¥2015-10-19 20:42:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ìì®ÐÇ

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
7Â¥: Originally posted by ³åÌì·ÉÁú at 2015-10-19 20:42:17
ºá×Ŷà³öÀ´Ò»¶ÎµÄºá×ø±êÊÇʲô£¿ÄãÉèÖÃÄÜ´øµÄkµãʱºòÓÐÕâÒ»¶ÎÂð
...

ûÓаɣ¬ÎÒÉèÖÃKPOINTSʱÊÇLineģʽ£¬Ñ¡Á˼¸¸ö¸ß¶Ô³ÆµãÁ¬½ÓÆðÀ´µÄ£¬²»ÖªµÀÓÐûÓжà³öÀ´µÄÄÇÒ»¶Î
ֻΪ³É¹¦Ñ°ÀíÓÉ£¬²»ÎªÊ§°ÜÕÒ½è¿Ú
8Â¥2015-10-19 22:51:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ìì®ÐÇ

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
9Â¥: Originally posted by ³åÌì·ÉÁú at 2015-10-20 00:04:20
ÄãÕâÊÇÓÃp4vasp¿´½á¹ûÔÙתÈëµ½origin»­Í¼Â𣿿´ÆðÀ´ÏñתµÄʱºòÊý¾Ý´íÐÐʲôµÄ
...

ÎÒÊÇÓõÄvasp¡ªbandµÄС³ÌÐò´¦ÀíµÄÄÜ´ø£¬Ö®Ç°Ëã±ðµÄÌåϵ»¹ºÜºÃ£¬×î½ü¼ÆËã×Ü»á³öÏÖÕâÖÖÇé¿ö£¬²»ÖªµÀ¾ßÌåµÄ½â¾ö°ì·¨£¬ºÜ³îÈËÄÅ£¡
ֻΪ³É¹¦Ñ°ÀíÓÉ£¬²»ÎªÊ§°ÜÕÒ½è¿Ú
10Â¥2015-10-20 08:51:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ Ìì®ÐÇ µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ¡¾¿¼Ñе÷¼Á¡¿»¯Ñ§×¨Òµ 281·Ö£¬Ò»Ö¾Ô¸ËÄ´¨´óѧ£¬³ÏÐÄÇóµ÷¼Á +14 ³Ô³Ô³Ô²ÅÓÐÒâÒå 2026-03-19 15/750 2026-03-24 17:28 by dick_runner
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á£¬Çóµ¼Ê¦ÊÕ +6 ÌìÌìºÃÔËÀ´Éϰ¶° 2026-03-24 6/300 2026-03-24 17:19 by dick_runner
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤¿¼Ñе÷¼Á +6 ‹üÈA 2026-03-22 6/300 2026-03-24 13:31 by Á¬ÑóÑóÑó
[¿¼ÑÐ] »¯Ñ§308·ÖÇóµ÷¼Á +3 ÄãºÃÃ÷ÌìÄãºÃ 2026-03-23 3/150 2026-03-23 20:11 by macy2011
[¿¼ÑÐ] ¿¼Ñл¯Ñ§308·ÖÇóµ÷¼Á +7 ÄãºÃÃ÷ÌìÄãºÃ 2026-03-23 8/400 2026-03-23 18:39 by macy2011
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϾ©Àí¹¤´óѧ085701×ÊÔ´Óë»·¾³302·ÖÇóµ÷¼Á +5 ¿ûè÷ÎÀ¶Ó 2026-03-18 7/350 2026-03-23 16:26 by lingjue
[¿¼ÑÐ] 328Çóµ÷¼Á +4 LHHL66 2026-03-23 4/200 2026-03-23 14:55 by lbsjt
[¿¼ÑÐ] 352Çóµ÷¼Á +3 ´óÃ×·¹£¡ 2026-03-22 3/150 2026-03-22 23:28 by king123£¡
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤085600£¬×Ü·Ö304£¬±¾¿ÆÓÐÁ½Æªsci²ÎÓ룬Çóµ÷¼Á +4 ÐÒÔ˵Ľ´½´ 2026-03-22 5/250 2026-03-22 20:15 by edmund7
[¿¼ÑÐ] 319Çóµ÷¼Á +4 СÁ¦Æøçæçæ 2026-03-20 4/200 2026-03-22 15:53 by ColorlessPI
[¿¼ÑÐ] 275Çóµ÷¼Á +6 shansx 2026-03-22 8/400 2026-03-22 15:27 by barlinike
[¿¼ÑÐ] 260Çóµ÷¼Á +3 ÖìÜÆÁÕ 2026-03-20 4/200 2026-03-22 15:12 by ÖìÜÆÁÕ
[¿¼ÑÐ] 286Çóµ÷¼Á +10 Faune 2026-03-21 10/500 2026-03-21 23:34 by 314126402
[¿¼ÑÐ] ¹ãÎ÷´óѧ²ÄÁϵ¼Ê¦ÍƼö +3 ÏÄÏÄÏÄСÕý 2026-03-17 5/250 2026-03-21 22:20 by ½ðê»ML
[¿¼ÑÐ] 268Çóµ÷¼Á +9 ¼òµ¥µã0 2026-03-17 9/450 2026-03-21 15:37 by lature00
[¿¼ÑÐ] Ò»Ö¾Ô¸ Î÷±±´óѧ £¬070300»¯Ñ§Ñ§Ë¶£¬×Ü·Ö287£¬Ë«·ÇÒ»±¾£¬Çóµ÷¼Á¡£ +4 ³¿»èÏßÓëÐǺ£ 2026-03-19 4/200 2026-03-20 22:15 by JourneyLucky
[¿¼ÑÐ] 295²ÄÁÏÇóµ÷¼Á£¬Ò»Ö¾Ô¸Î人Àí¹¤085601ר˶ +5 Charlieyq 2026-03-19 5/250 2026-03-20 20:35 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸ ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +5 @taotao 2026-03-20 5/250 2026-03-20 20:16 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á +3 @taotao 2026-03-20 3/150 2026-03-20 19:35 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û