Znn3bq.jpeg
²é¿´: 1114  |  »Ø¸´: 5
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

bjmaowei25

Í­³æ (СÓÐÃûÆø)

[ÇóÖú] ÈçºÎ²é¿´ timestep µÄ ÊýÁ¿ ºÍ ÄÜÁ¿µÄ¹ØÏµ

ÇëÎÊ´ó¼Ò£¬ÔÚvasp ÖÐ×öMDʱ£¬ÈçºÎ²é¿´ timestep µÄnumber?
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

fzx2008

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷

´óÔÞdxfµÄ»ØÌû·ç¸ñ£¡
ÐÁ¿àÐÁ¿à
5Â¥2012-05-03 18:57:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 6 ¸ö»Ø´ð
3Â¥2012-05-01 12:10:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

dxf_dxf_dxf

Òø³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ʲô½Ðtimestep£¿ÊÇ˵×îÍâ²ãÑ­»·Ö´ÐеĴÎÊýô£¿
CODE:
grep ¡°Iteration¡± OUTCAR

µÃµ½ÀàËÆ
ÒýÓûØÌû:
Iteration    1(   3)

µÄ½á¹û£¬ÆäÖÐ1±íʾion step£¨Íâ²ãÑ­»·£©ÐòºÅ£¬3±íʾelectron step£¨ÖвãÑ­»·£©ÐòºÅ¡£
4Â¥2012-05-03 18:34:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

dxf_dxf_dxf

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
5Â¥: Originally posted by fzx2008 at 2012-05-03 18:57:51:
´óÔÞdxfµÄ»ØÌû·ç¸ñ£¡
ÐÁ¿àÐÁ¿à

²»Òª¿äÎÒ ¿äÎÒÎÒ·¸2µÄ¡£¡£
6Â¥2012-05-03 19:15:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[½Ìʦ֮¼Ò] ɽ¶«Ë«·ÇԺУ¿¼ºË³¬¼¶ÎÞµ×Ïߣ¬Áìµ¼ÐÒÔÖÀÖ»ö£¬½ÌʦÔâÑê¿Ö +4 qut2026 2026-04-11 8/400 2026-04-17 16:10 by »á·ÉµÄÖí157
[¿¼ÑÐ] 294Çóµ÷¼Á +6 µ­È»654321 2026-04-17 7/350 2026-04-17 13:32 by ѧԱJpLReM
[¿¼ÑÐ] 271Çóµ÷¼Á +37 2261744733 2026-04-11 39/1950 2026-04-17 10:11 by ºÚ¿Æ¼¼¿óÒµ
[¿¼ÑÐ] 22ר˶Çóµ÷¼Á +10 haoyunÉϰ¶ 2026-04-11 12/600 2026-04-16 22:21 by Öí»á·É
[¿¼ÑÐ] ¼±Ðèµ÷¼Á +7 ¾ø²»·ÅÆú22 2026-04-15 7/350 2026-04-16 22:09 by SUSE_CL
[¿¼ÑÐ] 307ÖÐÒ½¿¼Ñе÷¼Á +6 ÓÚÒÔ²ÉÞÀ 2026-04-14 6/300 2026-04-16 16:20 by qingfeng258
[¿¼ÑÐ] 085404 22408 309·ÖÇóµ÷¼Á +9 lzmk 2026-04-14 10/500 2026-04-15 20:02 by ѧԱJpLReM
[¿¼ÑÐ] 085801µçÆø×¨Ë¶272Çóµ÷¼Á +19 µçÆøÀî 2026-04-13 21/1050 2026-04-15 13:37 by ºÚ¿Æ¼¼¿óÒµ
[¿¼ÑÐ] µ÷¼ÁÇóÊÕÁô +34 ¹ûÈ»ÓÐÎÒ 2026-04-10 35/1750 2026-04-15 13:05 by Î÷±±Íû¡ª·çɳ
[¿¼ÑÐ] ҩѧ305Çóµ÷¼Á +10 Â꿨°Í¿¨boom 2026-04-10 10/500 2026-04-14 15:55 by zs92450
[¿¼ÑÐ] ¿¼Ñе÷¼Á +13 ³¤¹­°Á 2026-04-13 14/700 2026-04-14 14:44 by zs92450
[¿¼ÑÐ] ¿¼ÑÐÇóµ÷¼Á +6 ban°àСÆß 2026-04-11 6/300 2026-04-14 14:06 by ¶ßÀ²AÃÎÖ»ÊǸöÃÎ
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤329·ÖÇóµ÷¼Á +24 Ò¶zilin 2026-04-13 25/1250 2026-04-14 09:20 by ÊÔ¹ÜÆÆÁÑ
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖÐÄÏ´óѧ 0855 »úе 286 Çóµ÷¼Á +11 ²»»á³ÔÈâ 2026-04-12 11/550 2026-04-13 21:59 by bljnqdcc
[¿¼ÑÐ] 293Çóµ÷¼Á +16 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 18/900 2026-04-13 21:47 by ѧԱJpLReM
[¿¼ÑÐ] 290Çóµ÷¼Á +18 ¿Â»´È» 2026-04-12 20/1000 2026-04-13 12:56 by cyh¡ª315
[¿¼ÑÐ] 339Çóµ÷¼Á +4 hanwudada 2026-04-12 4/200 2026-04-13 12:03 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸Õã´óÉúÎï325·ÖÇóµ÷¼Á +9 zysheng 2026-04-12 9/450 2026-04-12 22:31 by yuyin1233
[¿¼ÑÐ] 283Çóµ÷¼Á 086004¿¼Ó¢¶þÊý¶þ +17 ÄǸöàà×Ó 2026-04-10 18/900 2026-04-11 16:27 by Ã÷Ô´ËʱÓÐ
[¿¼ÑÐ] 263ÄÜÔ´¶¯Á¦×¨Ë¶Çóµ÷¼Á +4 ¼Ó´óºÅ·¹ºÐ´ü 2026-04-10 4/200 2026-04-10 20:52 by gong120082
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û