²é¿´: 1347  |  »Ø¸´: 5

ÕæÇéÎÞ¼Û108

ľ³æ (СÓÐÃûÆø)

[ÇóÖú] vaspÔËÐб¨´í¡£¡£¡£ÇóÖú°¡

Error reading item 'MAGMOM' from file INCAR.
Error code was IERR=0 ... . Found N=  422 data.¡±   
¸ÕÓö¼û±¨ÁËÕâô¸ö´í£¬¾Ý˵ÊÇÒòΪmagmomÖ»Ö§³Ö256×Ö·ûÒÔϵÄÊäÈë
ÔÚvasp.5.2.libÖеÄdrdatab.FÎļþÖÐ
CHARACTER*(*)   FNAM,WHAT,STR
      CHARACTER*1     PCHAR,CCHAR,SCHAR,TYPE,BS
      CHARACTER*2     HIDDEN
      CHARACTER*255   KEY
#ifdef LONGCHAR
#define LONGCHAR
      CHARACTER*32767 BUFLIN
      CHARACTER*32767 WORK,WPARSE
#else
      CHARACTER*255   BUFLIN
      CHARACTER*255   WORK,WPARSE
#endif
ÎÒÊÔÁËһϣ¬»¹ÊDZ¨Í¬ÑùµÄ´íÎó
#define LONGCHAR
#ifdef LONGCHAR ÎÒÒ²ÊÔ¹ýÁË
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

171713294

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÕæÇéÎÞ¼Û108: ½ð±Ò+1 2013-04-28 15:11:20
MAGMOM±êÇ©ÉèÖÃÓÐÎÊÌâ°É£¬°ÑÄãµÄincarÌù³öÀ´¿´¿´
¼á³Ö£¬²»·ÅÆú
2Â¥2013-04-28 10:48:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÕæÇéÎÞ¼Û108

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by 171713294 at 2013-04-28 10:48:26
MAGMOM±êÇ©ÉèÖÃÓÐÎÊÌâ°É£¬°ÑÄãµÄincarÌù³öÀ´¿´¿´

SYSTEM = fe
ENCUT = 420
ISTART = 1
ICHARG = 1
ISMEAR = 0
SIGMA = 0.01
LNONCOLLINEAR=.TRUE.
ISPIN = 2
MAGMOM = 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9 0 0.5 2.9 0.5 0 2.9
LREAL = .FALSE.
PREC = Accurate
POTIM = 0.2
IBRION = -1
ADDRGRID = .TRUE.
3Â¥2013-04-28 15:11:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

171713294

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

MAGMOM±êÇ©ÉèÖÃ߯³¤À²
¼á³Ö£¬²»·ÅÆú
4Â¥2013-04-28 17:43:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÕæÇéÎÞ¼Û108

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by 171713294 at 2013-04-28 17:43:49
MAGMOM±êÇ©ÉèÖÃ߯³¤À²

¿ªÆô·Ç¹²ÏßÒÔºó±ØÐë°´Èý¸ö×ø±êÖáÊäÈë´Å¾Ø¡£¡£ÕýÒòΪmagmom×Ö·ûÌ«¶àËùÒԲű¨µÄ´í¡£¡£ÄãÓÐûÓа취¸ø°ïæԼ»°ÒÔÏ£¿
5Â¥2013-04-28 20:24:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÁõÊ˳¿

ľ³æ (ÕýʽдÊÖ)

ÎÒ×î½ü×ö·Ç¹²Ïß¼ÆËãÒ²Óöµ½ÁËÕâÑùµÄÎÊÌ⣬ºóÀ´Ö»ÄÜËõС×Ö·ûÊý£¬Ìý˵¿ÉÒÔ±àÒë½â¾ö£¬²»ÖªµÀÒªÐÞ¸ÄÄÄÀïÔÙ±àÒ룬ÇóÖ¸½Ì£¬Ð»Ð»
6Â¥2014-03-24 13:06:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ÕæÇéÎÞ¼Û108 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 290Çóµ÷¼Á +10 ADT 2026-03-11 10/500 2026-03-18 11:00 by ŶŶ123
[¿¼ÑÐ] ÉúÎïѧ071000 329·ÖÇóµ÷¼Á +3 ÎÒ°®ÉúÎïÉúÎﰮΠ2026-03-17 3/150 2026-03-18 10:12 by macy2011
[¿¼ÑÐ] 268Çóµ÷¼Á +6 ¼òµ¥µã0 2026-03-17 6/300 2026-03-18 09:04 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 085601ר˶£¬×Ü·Ö342Çóµ÷¼Á£¬µØÇø²»ÏÞ +4 share_joy 2026-03-16 4/200 2026-03-17 21:32 by hmn_wj
[¿¼ÑÐ] 268Çóµ÷¼Á +7 ºÃÔËÁ¬Ã಻¾ø 2026-03-12 8/400 2026-03-17 20:28 by xilongliang
[¿¼ÑÐ] ²ÄÁϹ¤³Ìר˶µ÷¼Á +5 204818@lcx 2026-03-17 5/250 2026-03-17 17:27 by Little-xue
[¿¼ÑÐ] 293Çóµ÷¼Á +6 ÊÀ½çÊ׸» 2026-03-11 6/300 2026-03-17 17:04 by ruiyingmiao
[¿¼ÑÐ] Áº³ÉΰÀÏʦ¿ÎÌâ×é»¶Ó­ÄãµÄ¼ÓÈë +8 һѼѼӴ 2026-03-14 10/500 2026-03-17 15:07 by һѼѼӴ
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ +4 °²È«Éϰ¶£¡ 2026-03-16 4/200 2026-03-17 14:02 by Ó¸ÒÌ«¼àÍõ¹«¹«
[¿¼ÑÐ] 211±¾£¬11408Ò»Ö¾Ô¸ÖпÆÔº277·Ö£¬ÔøÔÚÖпÆÔº×Ô¶¯»¯Ëùʵϰ +6 Losir 2026-03-12 7/350 2026-03-17 12:09 by danranxie
[¿¼ÑÐ] ²ÄÁÏר˶274Ò»Ö¾Ô¸ÉÂÎ÷ʦ·¶´óѧÇóµ÷¼Á +5 Ñ¦ÔÆÅô 2026-03-13 5/250 2026-03-17 10:15 by Sammy2
[¿¼ÑÐ] 321Çóµ÷¼Á +5 ´óÃ×·¹£¡ 2026-03-15 5/250 2026-03-16 16:33 by houyaoxu
[¿¼ÑÐ] ÖпÆÔº²ÄÁÏ273Çóµ÷¼Á +4 yzydy 2026-03-15 4/200 2026-03-16 15:59 by Gaodh_82
[¿¼ÑÐ] 085601²ÄÁϹ¤³Ì315·ÖÇóµ÷¼Á +3 yang_0104 2026-03-15 3/150 2026-03-15 10:58 by peike
[¿¼ÑÐ] 265Çóµ÷¼Á +4 Íþ»¯±ý07 2026-03-12 4/200 2026-03-14 17:23 by userper
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +4 z1z2z3879 2026-03-14 5/250 2026-03-14 16:30 by JourneyLucky
[¿¼ÑÐ] 336Çóµ÷¼Á +6 Iuruoh 2026-03-11 6/300 2026-03-13 22:06 by JourneyLucky
[¿¼ÑÐ] 304Çóµ÷¼Á +7 7712b 2026-03-13 7/350 2026-03-13 21:42 by peike
[¿¼ÑÐ] 0703»¯Ñ§Ò»Ö¾Ô¸211 ×Ü·Ö320Çóµ÷¼Á +5 Â꿨°Í¿¨°¡¹þ 2026-03-11 5/250 2026-03-13 21:40 by JourneyLucky
[¿¼ÑÐ] 290Çóµ÷¼Á +7 ADT 2026-03-12 7/350 2026-03-13 15:17 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û