24СʱÈÈÃŰæ¿éÅÅÐаñ    

²é¿´: 3371  |  »Ø¸´: 3
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

150341229

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] kinetic energy error for atom= 0.0021 (will be added to EATOM!!) ÈçºÎ½â¾ö

ÈçÌ⣬ÔÙ×ö¾²Ì¬¼ÆËãʱ³öÏÖenergy of atom  1       EATOM= -103.3076
kinetic energy error for atom=    0.0021 (will be added to EATOM!!)
Õâ¸öÊÇʲôÒâ˼ѽ£¿ÊDz»ÊÇÔÚÌá¸ßINCARÖÐENCUTµÄֵѽ£¿Ìá¸ß¶àÉÙ£¿Âé·³¸ßÊÖ°ïÎÒ½â´ðÏ£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

ÇàÇðÊý

гæ (³õÈëÎÄ̳)

Ç×£¬ÎÒÊÇÔڽṹÓÅ»¯³öÏÖµÄÕâ¸öÎÊÌ⣬¾ÍÊÇÒ»Ö±²»ÊÕÁ²£¬¶øÇÒOUTCARÖÐÒ²ÓÐÕâÑùµÄÇé¿ö£¬Õâ¸öÔõô°ìÄØ
4Â¥2019-12-26 21:54:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 4 ¸ö»Ø´ð

saikun

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
ellsaking(½ð±Ò+2): ¸Ðл½»Á÷ 2011-04-26 14:56:46
150341229(½ð±Ò+10): »Ø´ðµÃºÜºÃ£¬Ïȸø10¸ö½ð±Ò£¬Ð»Ð»£¡ 2011-04-26 21:30:31
ÕâÊÇØÍÊÆµÄRRKJ¶¯ÄÜÐÞÕý£¬¼Ó´óENCUTËü¾Í±äСÁË¡£µ«Èç¹û×ÜÄÜÁ¿µÄÊÕÁ²£¨¶ÔENCUTÀ´Ëµ£©ÄãÒѾ­ÂúÒ⣬¿É²»¹ÜËüµÄ¡£Ëü²»ÊÇerrorÀ´µÄ¡£

ÓÐʱ²âÊÔENCUTʱ£¬ENCUT¼Ó´ó×ÜÄÜÁ¿·´¶øÉÏÉýÒ²ÊÇÒòΪÕâÐÞÕý¡£
2Â¥2011-04-26 14:38:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

150341229

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by saikun at 2011-04-26 14:38:03:
ÕâÊÇØÍÊÆµÄRRKJ¶¯ÄÜÐÞÕý£¬¼Ó´óENCUTËü¾Í±äСÁË¡£µ«Èç¹û×ÜÄÜÁ¿µÄÊÕÁ²£¨¶ÔENCUTÀ´Ëµ£©ÄãÒѾ­ÂúÒ⣬¿É²»¹ÜËüµÄ¡£Ëü²»ÊÇerrorÀ´µÄ¡£

ÓÐʱ²âÊÔENCUTʱ£¬ENCUT¼Ó´ó×ÜÄÜÁ¿·´¶øÉÏÉýÒ²ÊÇÒòΪÕâÐÞÕý¡£

ÎÊÌâÊÇDOSÖÐû½á¹û£¬RRKJ¶¯ÄÜÐÞÕýÊÇʲô£¿Âé·³ÔÙ½â´ðÏ£¡
ÎÒÀ´ÁË
3Â¥2011-04-26 21:32:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸Öйúº£Ñó´óѧ£¬ÉúÎïѧ£¬301·Ö£¬Çóµ÷¼Á +5 1ËïÎò¿Õ 2026-03-17 6/300 2026-03-19 23:46 by zcl123
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏѧ˶321Çóµ÷¼Á +8 Ymlll 2026-03-18 11/550 2026-03-19 23:23 by fmesaito
[¿¼ÑÐ] ÉúÎïѧµ÷¼ÁÕÐÈË£¡£¡£¡ +3 ɽº£Ììá° 2026-03-17 4/200 2026-03-19 21:34 by ÔõôÊÍ»³
[¿¼ÑÐ] Ò»Ö¾Ô¸Ìì½ò´óѧ»¯Ñ§¹¤ÒÕרҵ£¨081702£©315·ÖÇóµ÷¼Á +11 yangfz 2026-03-17 11/550 2026-03-19 15:06 by houyaoxu
[¿¼ÑÐ] 304Çóµ÷¼Á +3 ÂüÊâ2266 2026-03-18 3/150 2026-03-19 14:42 by peike
[¿¼ÑÐ] 317Çóµ÷¼Á +3 Éê×ÓÉêÉê 2026-03-19 6/300 2026-03-19 14:16 by Éê×ÓÉêÉê
[¿¼ÑÐ] »¯Ñ§Çóµ÷¼Á +3 ÁÙÔó¾³llllll 2026-03-17 4/200 2026-03-19 13:59 by houyaoxu
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á£¬Çó¸÷λÀÏʦÊÕÁô +10 ÇïÓÐľ±± 2026-03-14 10/500 2026-03-19 05:52 by anny19840123
[¿¼ÑÐ] ¡¾Í¬¼ÃÈí¼þ¡¿Èí¼þ£¨085405£©¿¼ÑÐÇóµ÷¼Á +3 2026eternal 2026-03-18 3/150 2026-03-18 19:09 by ²«»÷518
[¿¼ÑÐ] »¯Ñ§¹¤³Ì321·ÖÇóµ÷¼Á +15 ´óÃ×·¹£¡ 2026-03-15 18/900 2026-03-18 14:52 by haxia
[¿¼ÑÐ] 085601ר˶£¬×Ü·Ö342Çóµ÷¼Á£¬µØÇø²»ÏÞ +5 share_joy 2026-03-16 5/250 2026-03-18 14:48 by haxia
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤Ò»Ö¾Ô¸Äϲý´óѧ327Çóµ÷¼ÁÍÆ¼ö +8 Ncdx123456 2026-03-13 9/450 2026-03-18 14:40 by haxia
[¿¼ÑÐ] 302Çóµ÷¼Á +10 ºôºôºô¡£¡£¡£¡£ 2026-03-17 10/500 2026-03-18 12:45 by Linda Hu
[¿¼ÑÐ] 268Çóµ÷¼Á +6 ¼òµ¥µã0 2026-03-17 6/300 2026-03-18 09:04 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼ÑÐ] ¿¼Ñл¯Ñ§Ñ§Ë¶µ÷¼Á£¬Ò»Ö¾Ô¸985 +4 ÕÅvvvv 2026-03-15 6/300 2026-03-17 17:15 by ruiyingmiao
[¿¼ÑÐ] 275Çóµ÷¼Á +4 Ì«Ñô»¨ÌìÌ쿪ÐÄ 2026-03-16 4/200 2026-03-17 10:53 by ¹¦·ò·è¿ñ
[¿¼ÑÐ] 333Çóµ÷¼Á +3 ÎÄ˼¿Í 2026-03-16 7/350 2026-03-16 18:21 by ÎÄ˼¿Í
[¿¼ÑÐ] 297Ò»Ö¾Ô¸ÉϽ»085600Çóµ÷¼Á +5 Ö¸¼â°ËǧÀï 2026-03-14 5/250 2026-03-14 17:26 by a²»Ò×
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +3 ºôºô£¿~+123456 2026-03-14 3/150 2026-03-14 16:53 by WTUChen
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û