24小时热门版块排行榜    

Znn3bq.jpeg
查看: 781  |  回复: 10
当前主题已经存档。
【有奖交流】积极回复本帖子,参与交流,就有机会分得作者 matxiong 的 1 个金币
当前只显示满足指定条件的回帖,点击这里查看本话题的所有回帖

matxiong

木虫 (正式写手)

[交流] [求助]反铁磁计算问题请教!

我做一个铁磁计算

INCAR:
FM设置
ISPIN=2
MAGMOM=16*1 30*1 1*1 1*1

AFM设置
ISPIN=2
MAGMOM=16*1 30*1 1*1 1*-1

其中磁性原子被标记了正负号,其他原子没有标记正负号

可是AFM设置算出来的磁矩和FM设置相同

请问哪里有错误?

我的可能没有磁性超晶胞设置,因为两个铁磁原子位置没有对称性相连。有人做过类似计算没有?

[ Last edited by wuli8 on 2009-6-21 at 22:30 ]
回复此楼
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

matxiong

木虫 (正式写手)

10.7762194459285900    0.0000000000000000    0.0000000000000000
     0.0000000000000000   10.7762194459285900    0.0000000000000000
     0.0000000000000000    0.0000000000000000   10.7880087759617600
  32  30   2
Direct
  0.0179325853440254  0.0179325853440254  0.0144807092926401
  0.0179443923892418  0.0179443923892418  0.5144943146806579
  0.0009437236037932  0.4964960663016043 -0.0012297861080878
  0.0009422689305298  0.4964956809586626  0.4987684032741092
  0.4964960663016043  0.0009437236037932 -0.0012297861080878
  0.4964956809586626  0.0009422689305298  0.4987684032741092
  0.4979171405189111  0.4979171405189111  0.0004894105905524
  0.4979197557551628  0.4979197557551628  0.5004902294080691
  0.0179325853440254  0.2320674146559745  0.2355192907073600
  0.0179443923892418  0.2320556076107582  0.7355056853193421
  0.0009437236037932  0.7535039336983957  0.2512297861080878
  0.0009422689305298  0.7535043190413377  0.7512315967258905
  0.4964960663016043  0.2490562763962068  0.2512297861080878
  0.4964956809586626  0.2490577310694703  0.7512315967258905
  0.4979171405189111  0.7520828594810895  0.2495105894094476
  0.4979197557551628  0.7520802442448373  0.7495097705919310
  0.2320674146559745  0.0179325853440254  0.2355192907073600
  0.2320556076107582  0.0179443923892418  0.7355056853193421
  0.2490562763962068  0.4964960663016043  0.2512297861080878
  0.2490577310694703  0.4964956809586626  0.7512315967258905
  0.7535039336983957  0.0009437236037932  0.2512297861080878
  0.7535043190413377  0.0009422689305298  0.7512315967258905
  0.7520828594810895  0.4979171405189111  0.2495105894094476
  0.7520802442448373  0.4979197557551628  0.7495097705919310
  0.2320674146559745  0.2320674146559746  0.0144807092926401
  0.2320556076107582  0.2320556076107582  0.5144943146806579
  0.2490562763962068  0.7535039336983957 -0.0012297861080878
  0.2490577310694703  0.7535043190413377  0.4987684032741092
  0.7535039336983957  0.2490562763962068 -0.0012297861080878
  0.7535043190413377  0.2490577310694703  0.4987684032741092
  0.7520828594810895  0.7520828594810895  0.0004894105905524
  0.7520802442448373  0.7520802442448373  0.5004902294080691
  0.1250000000000000  0.6250000000000000  0.1250000000000000
  0.1250000000000000  0.6250000000000000  0.6250000000000000
  0.6250000000000000  0.1250000000000000  0.1250000000000000
  0.6250000000000000  0.1250000000000000  0.6250000000000000
  0.6250000000000000  0.6250000000000000  0.1250000000000000
  0.6250000000000000  0.6250000000000000  0.6250000000000000
  0.3705845954778504  0.3705845954778504  0.1233039916326623
  0.3705857583589943  0.3705857583589943  0.6233024059111214
3楼2008-09-23 10:56:49
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 11 个回答

mermaid1128

木虫 (著名写手)

把POSCAR贴出来看看

把POSCAR贴出来看看
2楼2008-09-23 10:29:31
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

matxiong

木虫 (正式写手)

呵呵,搞错了,上面的POSCAR和INCAR不对应,但都是后面2个原子考虑磁性相反
4楼2008-09-23 11:00:38
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

matxiong

木虫 (正式写手)

和上面POSCAR 对应的INCAR如下:
ENCUT=380
#ISTART=0
ISMEAR=-5
SIGMA=0.2
#IBRION=2
#NSW=100
#POTIM=0.2
#ISIF=3
#EDIFF=1E-5
#EDIFFG=-0.01
GGA=91
VOSKOWN=1
#PREC=High
LREAR=.TRUE.
ISPIN=2
MAGMOM=62*1 4 -4
NEDOS=1000
ICHARG=11
LORBIT=10
5楼2008-09-23 11:13:52
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
普通表情 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[考研] 一志愿厦大生物学332求调剂 +7 池池池池池池 2026-04-08 7/350 2026-04-09 09:48 by gong120082
[考研] 267求调剂 +3 再忙也要吃饭啊 2026-04-09 3/150 2026-04-09 09:34 by 逆水乘风
[考研] 314求调剂 +11 wakeluofu 2026-04-09 11/550 2026-04-09 09:21 by w虫虫123
[考研] 318求调剂 +13 ykyhsa 2026-04-05 15/750 2026-04-08 21:37 by wj165256
[考研] 化学0703-一志愿211-338分求调剂 +10 vants 2026-04-05 11/550 2026-04-08 16:02 by screening
[考研] 080100力学316求调剂 +3 L_Hairui 2026-04-07 3/150 2026-04-07 23:26 by JourneyLucky
[考研] 323求调剂 +3 林zlu 2026-04-07 4/200 2026-04-07 23:21 by lbsjt
[考研] 农学,求调剂,314分 +4 访客记录可爱 2026-04-04 4/200 2026-04-07 21:07 by 等岸
[考研] 生物工程求调剂 +13 喜欢还是不甘心 2026-04-05 13/650 2026-04-07 16:55 by Ecowxq666!
[硕博家园] 0856材料化工求调剂,一志愿211,初试成绩349 +4 江淮北月 2026-04-05 4/200 2026-04-06 22:44 by chenzhimin
[考研] 生物学求调剂 +5 15064154688 2026-04-03 5/250 2026-04-06 11:56 by lijunpoly
[考研] 求调剂 +7 张.1 2026-04-05 7/350 2026-04-05 20:40 by 啵啵啵0119
[考研] 一志愿9材料学硕297已过六级求调剂推荐 +11 adaie 2026-04-04 12/600 2026-04-05 19:04 by 蓝云思雨
[考研] 工科求调剂 +15 11ggg 2026-04-03 15/750 2026-04-05 16:24 by zzx2138
[考研] 083200 333求调剂 +3 十二!! 2026-04-04 3/150 2026-04-05 08:28 by barlinike
[考研] 085602调剂 初试总分335 +12 19123253302 2026-04-04 12/600 2026-04-05 08:08 by 544594351
[考研] 调剂 +11 JLLLLLLLLLL 2026-04-03 11/550 2026-04-04 22:21 by hemengdong
[考研] 工科341分调剂 +3 洛多罗 2026-04-03 3/150 2026-04-03 14:20 by 1753564080
[考研] 一志愿陕西师范大学生物学317分 +5 1563日。 2026-04-02 5/250 2026-04-03 06:58 by ilovexiaobin
[考研] 一志愿复旦材料,英一专硕,总分357调剂 +4 1050389037 2026-04-02 5/250 2026-04-02 21:40 by dongzh2009
信息提示
请填处理意见