24小时热门版块排行榜    

查看: 12295  |  回复: 21
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

busstop

禁虫 (小有名气)

本帖内容被屏蔽

» 本帖已获得的红花(最新10朵)

» 猜你喜欢

» 本主题相关价值贴推荐,对您同样有帮助:

» 抢金币啦!回帖就可以得到:

查看全部散金贴

已阅   关注TA 给TA发消息 送TA红花 TA的回帖

rlafite

至尊木虫 (正式写手)



小木虫: 金币+0.5, 给个红包,谢谢回帖
引用回帖:
17楼: Originally posted by liubohua10 at 2014-10-01 19:31:41
嗯 我一直在用。我想问问你会用AkaiKKR设置原子磁矩吗?谢谢。你有什么问题咱们也可以一起交流。谢谢

In AkaiKKR (machikaneyama), if you run a go calculation with magtype set to mag, the stable ferromagnetic state will be calculated automatically (if a ferromagnetic solution exists). For example, if you run a calculation for iron with a body-centered cubic structure, the spin moment M = 2.17 μ B is automatically obtained.

In contrast, a calculation method that specifies the spin moment is called a fixed spn moment (fsm) calculation. Looking at the AkaiKKR source code and Installing and Running AKAIKKR (PDF) , it seemed possible to perform fsm calculations. If the calculational mode is set to fsm (ids = 5) then the value for the fixed spin has to be given at the end of the input file.

For example:
c----------------------Fe------------------------------------
fsm data/fefsm
c----------------------------------------------------------------
c brvtyp ac/ab/a alpha beta gamma
bcc 5.27 , , , , , ,
c-------------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 sra mjw mag 2nd
c--------------------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 200 0.035
c-------------------------------------------------------------------
c ntyp
1
c----------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Fe 1 1 0.0 2
26 100
c------------------------------------------------------------------
c natm
1
c------------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0 0 0 Fe
c------------------------------------------------------------------
c moment
2.2
c---------------------------------------------------------------
22楼2026-01-09 01:33:37
已阅   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 22 个回答

busstop(金币+1): 谢谢参与
有程序吗?我想求一个,去年申请没成功。
2楼2014-09-25 16:52:53
已阅   关注TA 给TA发消息 送TA红花 TA的回帖

busstop

禁虫 (小有名气)

本帖内容被屏蔽

» 本帖已获得的红花(最新10朵)

6楼2014-09-25 17:00:21
已阅   关注TA 给TA发消息 送TA红花 TA的回帖

busstop

禁虫 (小有名气)

本帖内容被屏蔽

7楼2014-09-25 17:00:51
已阅   关注TA 给TA发消息 送TA红花 TA的回帖
简单回复
2014-09-25 17:04  
送红花一朵
引用回帖:
6楼: Originally posted by busstop at 2014-09-25 17:00:21 留邮箱...

THX
busstop10楼
2014-09-25 17:07  
引用回帖:
8楼: Originally posted by 卡开发发 at 2014-09-25 17:02:46 ok,我私下发给你,我先研究几天然后做些讨论如何?...

ok
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[博后之家] 售SCI一区T0P文章,我:8.O.55.1.O54,科目全,可伽急 +3 DpSrDtM079iu 2026-08-22 5/250 2026-08-23 04:07 by OEbVnUOu01ol
[论文投稿] 售SCI一区文章,我:8O5.5.1.O5.4,科目全,可伽急 +3 2JOx3r2CYEgw 2026-08-22 4/200 2026-08-23 04:04 by OEbVnUOu01ol
[论文投稿] 售一区SCI文章T0P,我:8O.551.O54,科目全,可十急 +3 2JOx3r2CYEgw 2026-08-22 5/250 2026-08-23 03:52 by OEbVnUOu01ol
[论文投稿] 售SCI一区T0P文章,我:8O.55.1.O.5.4,科目齐全,可+急 +3 2JOx3r2CYEgw 2026-08-22 6/300 2026-08-23 03:40 by OEbVnUOu01ol
[考博] 售SCI文章,我:8O.5.5.1O.54,科目全,可十急 +3 DpSrDtM079iu 2026-08-22 3/150 2026-08-23 00:55 by OEbVnUOu01ol
[基金申请] 2026国自然函评费到账 +11 羊腰板 2026-08-21 11/550 2026-08-22 22:03 by lsbin3733
[基金申请] 范进中举一文的中心思想 +3 zjuhero 2026-08-22 4/200 2026-08-22 20:02 by mycsru
[基金申请] 什么时候开奖? +7 CrisMessi 2026-08-18 8/400 2026-08-22 18:29 by 淀粉搬运工
[基金申请] 只有每年这种时候来逛逛小木虫 +24 yaoyewhu2008 2026-08-20 26/1300 2026-08-22 17:43 by kammury
[基金申请] filecode,4个jtjc了 +13 ziyangfang 2026-08-19 16/800 2026-08-22 17:08 by WH3796
[教师之家] 售一区SCI文章T0P,我:8O.551.O54,科目全,可十急 +4 2JOx3r2CYEgw 2026-08-21 4/200 2026-08-22 16:52 by sunzitan
[基金申请] 人气不行了 +8 fansofjerry 2026-08-21 8/400 2026-08-22 16:30 by zyqchem
[基金申请] 建议基金发布提前给出明确的时间点 +10 kulium 2026-08-21 13/650 2026-08-21 21:58 by alongwaytogo
[基金申请] 科研孤儿太难了 +17 我4大白菜 2026-08-20 18/900 2026-08-21 20:57 by zhangev
[基金申请] 看来今天不会放榜了? +8 chengyan1220 2026-08-21 11/550 2026-08-21 17:52 by dcqxinyang
[基金申请] 今天放榜没戏了吧 +9 yuleib84 2026-08-19 11/550 2026-08-21 10:06 by gltch
[基金申请] 今天系统多次维护,明天很可能放榜! +10 zju2000 2026-08-16 11/550 2026-08-20 20:02 by cl479861084
[基金申请] 今天放榜吗? +14 布布和一二 2026-08-19 15/750 2026-08-19 18:07 by gltch
[基金申请] 朋友圈看到的 +6 wangzilk 2026-08-18 8/400 2026-08-19 10:55 by Haru815
[基金申请] 明天放榜? +5 Shxjjxjkx 2026-08-18 5/250 2026-08-18 18:14 by -大大大大大-
信息提示
请填处理意见