²é¿´: 5385  |  »Ø¸´: 3
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

zjucy

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] VASP ³ÚÔ¥¼ÆËãºóCONTCARÄÚÈÝΪ¿Õ£¬Çëǰ±²Ö¸½ÌÔ­Òò ÒÑÓÐ1È˲ÎÓë

ATT. ÏÖÔÚÔÚ×ö³ÛÔ¥¼ÆË㣬µ«¼ÆËãÍê³ÉºóÉú³ÉµÄCONTCARÎļþÖÐûÓÐÄÚÈÝ¡£ËùÒÔÎÞ·¨½øÐÐÏÂÒ»²½¼ÆËã¡£²»Öª¸÷λǰ±²ÓÐûÓÐÓöµ½¹ýÕâÖÖÇé¿ö£¬¿ÉÄÜÊÇʲôԭÒòÒýÆðµÄÄØ£¿Íû´Í½Ì¡£ÏÈл¹ý¸÷λÁË!
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

zjucy

½ð³æ (СÓÐÃûÆø)

Ëͺ컨һ¶ä
ÒýÓûØÌû:
2Â¥: Originally posted by emilyoyang at 2014-03-03 12:44:30
ºÜ¿ÉÄÜûÓмÆËãÍ꣬ÄãÈ·¶¨Äã¿´µ½reached required accuracy - stopping structural energy minimisationÕâ¾ä»°ÁË£¿

OUTCAR×îºóÊÇÕâÑùµÄ

------------------------ aborting loop because EDIFF is reached ----------------------------------------

È»ºó¾Í²»ÔÙ¼ÆËãÁË

¸Õ²Å¼ì²éÁËÒ»ÏÂINCAR  ¿ÉÄÜÊÇÒòΪÎÒ°ÑEDIFFÉèÖÃΪ1E-4£¬¶øEDIFFGÉèÖÃΪ-0.03
Õâ¸öÖµÉèÖõÄÌ«¸ßÁË¡£µ¼ÖÂûÓмÆËãÍê¡£

·Ç³£¸ÐлÄú£¡
3Â¥2014-03-04 14:10:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 4 ¸ö»Ø´ð

emilyoyang

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
zjucy: ½ð±Ò+20, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸, ·Ç³£¸ÐлÄú 2014-03-04 14:10:31
ºÜ¿ÉÄÜûÓмÆËãÍ꣬ÄãÈ·¶¨Äã¿´µ½reached required accuracy - stopping structural energy minimisationÕâ¾ä»°ÁË£¿

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

2Â¥2014-03-03 12:44:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÄäÃû

±¾Ìû½öÂ¥Ö÷¿É¼û
4Â¥2018-02-28 20:46:40
ÒÑÔÄ   ÉêÇë1STÇ¿Ìû   »Ø¸´´ËÂ¥   ±à¼­   ²é¿´ÎÒµÄÖ÷Ò³
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏѧ˶321Çóµ÷¼Á +4 Ymlll 2026-03-18 6/300 2026-03-18 22:15 by li123456789.
[¿¼ÑÐ] 26µ÷¼Á/²ÄÁÏ/Ó¢Ò»Êý¶þ/×Ü·Ö289/ÒѹýAÇøÏß +7 ²½´¨¿á×Ï123 2026-03-13 7/350 2026-03-18 17:12 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] 286Çóµ÷¼Á +6 lemonzzn 2026-03-16 9/450 2026-03-18 15:31 by vgtyfty
[¿¼ÑÐ] 085601ר˶£¬×Ü·Ö342Çóµ÷¼Á£¬µØÇø²»ÏÞ +5 share_joy 2026-03-16 5/250 2026-03-18 14:48 by haxia
[¿¼ÑÐ] 304Çóµ÷¼Á +12 СÐÜjoy 2026-03-14 13/650 2026-03-18 12:34 by Linda Hu
[¿¼ÑÐ] 299Çóµ÷¼Á +5 ¡÷С͸Ã÷* 2026-03-17 5/250 2026-03-18 11:49 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] ²ÄÁÏ£¬·ÄÖ¯£¬ÉúÎ0856¡¢0710£©£¬»¯Ñ§ÕÐÉúÀ² +3 Eember. 2026-03-17 9/450 2026-03-18 10:28 by Eember.
[¿¼ÑÐ] 278Çóµ÷¼Á +5 ÑÌ»ðÏÈÓÚ´º 2026-03-17 5/250 2026-03-18 08:43 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] ²ÄÁϹ¤³Ìר˶274Ò»Ö¾Ô¸211Çóµ÷¼Á +6 Ñ¦ÔÆÅô 2026-03-15 6/300 2026-03-17 11:05 by ѧԱh26Tkc
[¿¼ÑÐ] Ò»Ö¾Ô¸£¬¸£ÖÝ´óѧ²ÄÁÏר˶339·ÖÇóµ÷¼Á +3 ľ×ÓmomoÇàÕù 2026-03-15 3/150 2026-03-17 07:52 by laoshidan
[¿¼ÑÐ] 274Çóµ÷¼Á +5 ʱ¼äµã 2026-03-13 5/250 2026-03-17 07:34 by ÈÈÇéɳĮ
[¿¼ÑÐ] ҩѧ383 Çóµ÷¼Á +3 ҩѧchy 2026-03-15 4/200 2026-03-16 20:51 by Ôª×Ó^0^
[¿¼ÑÐ] 326Çóµ÷¼Á +4 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 7/350 2026-03-16 17:11 by ŵ±´¶û»¯Ñ§½±êéê
[¿¼ÑÐ] Ò»Ö¾Ô¸211 0703·½Ïò310·ÖÇóµ÷¼Á +3 ŬÁ¦·Ü¶·112 2026-03-15 3/150 2026-03-16 16:44 by houyaoxu
[¿¼ÑÐ] 266Çóµ÷¼Á +4 ѧԱ97LZgn 2026-03-13 4/200 2026-03-14 08:37 by zhukairuo
[¿¼ÑÐ] 0856²ÄÁÏÓ뻯¹¤301Çóµ÷¼Á +5 ÞÈÊø¹â 2026-03-13 5/250 2026-03-13 22:00 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 274Çóµ÷¼Á +3 S.H1 2026-03-12 3/150 2026-03-13 15:15 by JourneyLucky
[¿¼ÑÐ] 308Çóµ÷¼Á +3 ÊÇLupa°¡ 2026-03-12 3/150 2026-03-13 14:30 by Çóµ÷¼Ázz
[ÂÛÎÄͶ¸å] Ͷ¸åÎÊÌâ 5+4 Ðǹâ²ÓÀÃxt 2026-03-12 6/300 2026-03-13 14:17 by god_tian
[¿¼ÑÐ] 290Çóµ÷¼Á +3 ADT 2026-03-13 3/150 2026-03-13 10:19 by peike
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û