版块导航
正在加载中...
客户端APP下载
论文辅导
申博辅导
登录
注册
帖子
帖子
用户
本版
24小时热门版块排行榜
>
虫友互识
(96)
>
休闲灌水
(37)
>
导师招生
(21)
>
硕博家园
(11)
>
考博
(9)
>
文献求助
(9)
>
教师之家
(7)
>
公派出国
(7)
>
论文投稿
(7)
>
博后之家
(6)
>
论文道贺祈福
(4)
>
找工作
(4)
>
考研
(4)
>
基金申请
(3)
>
招聘信息布告栏
(1)
>
留学生活
(1)
申请当版主
|
存档区
|
应助排行
|
1ST强帖排行
小木虫论坛-学术科研互动平台
»
计算模拟区
»
第一性原理
»
MS
订阅
管理团队
(金币库
94062.1
充值
)
主管区长:
月只蓝
小红豆
主管版主:
漫天飘雪
蛋蛋小童鞋
franch
杰出贡献者
专家顾问:
souledge
卡开发发
dxcharlary
jpchou
荣誉版主:
spur
zdhlover
wuchenwf
wuli8
aylayl08
zxzj05
nono2009
fegg7502
youzhizhe
zzy870720z
uuv2010
御剑江湖
yjcmwgk
liliangfang
ben_ladeng
cenwanglai
fzx2008
ljw4010
荣誉成员:
ym23
yjmaxpayne
xirainbow
watermall
ice_rain
study163
minmin_0082003
ylli
pro_junjie
ellsaking
mazuju028
zjuer
stractor
gzqdyouxia
zhang668
WDD880227
y1ding
15017
75/151
首页
上一页
73
74
75
76
77
78
下一页
全部
热点前沿问题讨论
MS
Vasp&MedeA
Wien2k&FLAPW&ELK
Abinit
Siesta&Smeagol&Atk
QE(Pwscf)
资源
其他
版务
回帖排序
发表排序
刷新页面
|
交流
|
求助
|
资源
精华区
作者
最后发表
[
热点
]
酰胺脱乙酰基
chibby
2026-02-08
刚刚
[
MS
]
[已完结]
看李明宪MS教程中提到关于 CO 分子的極性的问题,求助哪位大神解释一下!
(0/552)
Water_0423
2014-05-04
2014-05-04 22:26:10
by
Water_0423
[
MS
]
[已完结]
用dmol3计算石墨烯能带,取单胞,优化后计算
(1/1121)
zhangsaihua
2014-05-04
2014-05-04 22:12:45
by
mywai520
[
MS
]
[已完结]
加自旋几何优化晶格常数偏差较大
(6/1392)
一刀胡
2014-04-29
2014-05-04 12:37:07
by
一刀胡
[
MS
]
[已完结]
帮忙看看带隙几何
(0/224)
qlsy
2014-05-04
2014-05-04 10:39:48
by
qlsy
[
MS
]
表面能计算的困惑
(27/2157)
TiaoTiA0
2013-10-25
2014-05-04 10:17:02
by
sungjen
[
MS
]
[已完结]
计算有效质量时,对k点数的设置问题
(6/1915)
一川烟草
2014-04-30
2014-05-04 09:52:26
by
贺仪
[
MS
]
【求助】能带图形
(4/830)
limin2007
2010-09-28
2014-05-04 06:48:40
by
cuiting0228
[
MS
]
[已完结]
MS掺杂计算出错,求高手解答!
(
1
2
)
(12/2158)
zhongmuchun
2013-11-18
2014-05-04 05:30:17
by
LuPeng5366
[
MS
]
【求助】ms计算失败原因
(7/1315)
wydzyx2003
2010-12-11
2014-05-04 05:24:47
by
xingzhewozhi
[
MS
]
求解释,constraints和restraints的不同
(0/974)
或许可以
2014-05-03
2014-05-03 20:10:44
by
或许可以
[
MS
]
为什么 每次算性质结束时 出现communicatetion failure
(1/547)
一刀胡
2014-05-02
2014-05-02 22:44:35
by
mywai520
[
MS
]
[已完结]
CASTEP计算总出错,求助
(7/1062)
DANNY.SUE
2014-04-29
2014-05-02 22:05:27
by
mywai520
[
MS
]
[已完结]
审稿意见如何理解?
(3/500)
kuner
2014-05-01
2014-05-02 20:56:33
by
kuner
[
MS
]
有关掺杂稀土元素的MS计算问题
(3/1696)
lx123ppp
2014-04-30
2014-05-02 13:24:10
by
卡开发发
[
MS
]
[已完结]
请帮忙看看掺杂后的带隙
(5/867)
qlsy
2014-05-01
2014-05-02 11:21:21
by
mywai520
[
MS
]
[已完结]
如何构建imogolite晶体
(1/384)
小虫_sang
2014-04-09
2014-05-01 20:57:46
by
测井_14
[
MS
]
{112}<111>Cu|| {112}<110>Nb谁见过这种表达,什么意思?
(
1
2
)
(14/2086)
lx123ppp
2014-04-28
2014-05-01 19:19:28
by
qshuang21
[
MS
]
[已完结]
态密度图中超过0的部分,属于价带还是导带啊,谢谢
(9/4975)
jingjing1023
2014-04-27
2014-05-01 16:25:39
by
甲斐之虎
[
MS
]
[已完结]
想请教一下Castep软件怎么计算晶体XRD的
(
1
2
)
(13/2944)
apple183
2012-05-02
2014-04-30 19:15:42
by
iamikaruk
[
MS
]
关于做二次差分电荷密度图
(4/1655)
lilanvlinwei
2011-09-26
2014-04-30 17:56:05
by
lx123ppp
[
MS
]
界面问题,为什么选(100)(111)(110)等这种面,就不能选(245)这种吗?
(
1
2
)
(14/2006)
lx123ppp
2014-04-28
2014-04-30 15:39:39
by
wyding
[
MS
]
[已完结]
如何设置gateway问题求助
(1/543)
一二三吗
2014-04-30
2014-04-30 13:56:36
by
mywai520
[
MS
]
[已完结]
MS计算用电脑
(1/693)
283208234
2014-04-30
2014-04-30 13:48:47
by
mywai520
[
MS
]
【求助成功】MS安装gateway问题
(
1
2
)
(11/2929)
suny2005
2009-06-02
2014-04-30 07:02:06
by
一二三吗
[
MS
]
[已完结]
关于周期性纳米管结构优化的问题
(1/427)
小虫_sang
2014-04-29
2014-04-29 22:28:01
by
mywai520
[
MS
]
[已完结]
MS6 中build菜单中crystal没有激活,怎么回事?
(7/1207)
lywbanner
2014-04-29
2014-04-29 22:07:59
by
mywai520
[
MS
]
[已完结]
薄膜实验与理论计算
(7/1075)
shixiuyang
2014-04-28
2014-04-29 11:35:31
by
mywai520
[
MS
]
[已完结]
纳米管优化时真空层的问题
(6/1556)
小虫_sang
2014-04-28
2014-04-29 10:24:04
by
小虫_sang
[
MS
]
[已完结]
用Dmol3 LST/QST 计算过渡态的高手进来!
(7/2924)
小小鑫000
2014-04-26
2014-04-28 23:22:28
by
mywai520
[
MS
]
[已完结]
利用MS建立特定密度下CO2体系模型的方法
(6/1194)
横刀
2014-04-28
2014-04-28 23:02:40
by
横刀
[
MS
]
【求助】CASTEP & 碳纳米管计算的模型问题
(
1
2
)
(15/2737)
zhanglx8632
2010-11-07
2014-04-28 17:47:22
by
小虫_sang
[
MS
]
[已完结]
Dmol3优化结构时能量出现周期性变化,不是一直降低怎么回事
(5/1356)
小虫_sang
2014-04-28
2014-04-28 17:05:27
by
mywai520
[
MS
]
[已完结]
MS某天开始变得狂占内存,计算速度变慢,原来不是这样的啊
(
1
2
)
(13/1778)
starrywang
2014-04-24
2014-04-28 16:48:58
by
starrywang
[
MS
]
[已完结]
最近在学习分子动力学模拟,不知道castep跑分子动力学效果如何呢?
(
1
2
)
(12/3738)
purplesdd
2014-04-26
2014-04-28 15:13:13
by
purplesdd
[
MS
]
[已完结]
cleave suface求助。
(7/1015)
fyzhuhui
2014-04-27
2014-04-28 14:12:22
by
fyzhuhui
[
MS
]
[已完结]
CASTEP建模问题(与Findit显示模型不匹配)
(2/654)
Tonisam
2014-04-27
2014-04-28 10:24:08
by
益达木糖醇
[
MS
]
[已完结]
请问出现如下提示需要做怎样的修改,怎么修改,谢谢
(3/700)
Cherike
2014-04-18
2014-04-28 09:44:23
by
manoozoro
[
MS
]
看了篇文献,看不懂啊
(0/157)
lx123ppp
2014-04-27
2014-04-27 21:27:18
by
lx123ppp
[
MS
]
[已完结]
Dmol3 做分子动力学模拟报错
(1/1580)
vasp001
2014-04-27
2014-04-27 20:58:28
by
mywai520
[
MS
]
[已完结]
Dmol3 做分子动力学模拟报错
(1/1411)
vasp001
2014-04-27
2014-04-27 17:03:42
by
焦卫红
[
MS
]
[已完结]
掺杂Ni的ZnO
(3/513)
小二丫
2014-04-27
2014-04-27 15:48:48
by
小二丫
[
MS
]
[已完结]
收敛性测试能否用小体系表示大体系?
(1/391)
浔荆
2014-04-26
2014-04-26 23:44:01
by
mywai520
[
MS
]
[已完结]
怎么利用Materials Studio判断晶胞属于哪个晶系???
(2/1385)
827260864
2014-04-25
2014-04-26 16:48:14
by
益达木糖醇
[
MS
]
[已完结]
使用dmol计算表面,加入分子后,下层的底层原子消失
(1/532)
frankdove
2014-04-25
2014-04-25 21:48:05
by
mywai520
[
MS
]
[已完结]
成键态和反键态
(1/4188)
dreamdlh
2014-04-25
2014-04-25 21:44:30
by
mywai520
[
MS
]
forcite的nvt弛豫到底是oK弛豫还是在需要模拟的温度下进行弛豫?
(5/971)
ansysabaqus
2014-04-25
2014-04-25 17:00:00
by
怕哦哦哦
[
MS
]
[已完结]
castep关于能量收敛测试
(
1
2
)
(13/2250)
cholmon
2014-04-22
2014-04-25 13:17:44
by
cholmon
[
MS
]
[已完结]
forcite模块里为什么restart,有时候能选择初始速度current,有时候只能默认random呢
(2/371)
ansysabaqus
2014-04-25
2014-04-25 11:44:36
by
ansysabaqus
[
MS
]
[已完结]
indirect band dap 和 direct gap 怎么理解?谢谢
(9/1782)
jingjing1023
2014-04-21
2014-04-25 10:13:55
by
jingjing1023
[
MS
]
[已完结]
四核八线程,超线程已经关了,在run的时候还是提醒有八个核心怎么办?
(3/1204)
ansysabaqus
2014-04-23
2014-04-24 23:59:26
by
晓默
[
MS
]
【求助】构建周期性非晶态单元
(3/434)
elics
2011-04-07
2014-04-24 18:26:46
by
牛排小黑娇
[
MS
]
forcite模块模拟氢气往TC4里扩散能得到什么?除了扩散系数
(0/309)
ansysabaqus
2014-04-24
2014-04-24 17:32:58
by
ansysabaqus
[
MS
]
[已完结]
自旋极化和LDA+U的U值应该在计算的什么阶段来设置 新手请指教
(7/2304)
yangyangwlhx
2013-11-13
2014-04-24 14:22:55
by
yangyangwlhx
[
MS
]
[已完结]
用CASTEP计算态密度无法收敛,求方法!!!!
(7/2028)
niuxiaoqi721
2014-04-21
2014-04-23 19:32:10
by
lq6865387
[
MS
]
[已完结]
优化后晶格常数变化很大原因
(
1
2
)
(10/3486)
shixiuyang
2014-04-17
2014-04-23 17:37:25
by
mywai520
[
MS
]
[已完结]
关于MS7中构建电极的问题看法
(3/710)
348666588
2014-04-23
2014-04-23 12:09:55
by
mywai520
[
MS
]
Materials Studio 奖学金计划!!!
(2/994)
创腾科技
2014-04-22
2014-04-23 00:15:29
by
mywai520
[
MS
]
[已完结]
MS中合金模型能做到无序掺杂吗
(2/554)
sheep916628
2014-04-19
2014-04-22 21:41:22
by
sheep916628
[
MS
]
[已完结]
石墨烯的计算
(2/498)
winxuan
2014-04-21
2014-04-22 21:07:26
by
winxuan
[
MS
]
[已完结]
吸附公式求助
(3/533)
王凯0370
2014-01-14
2014-04-22 20:12:05
by
卡开发发
[
MS
]
[已完结]
MS中用dmol3计算时各项参数的设置
(2/717)
西门yi夏
2013-03-18
2014-04-22 19:37:07
by
ms宝宝
[
MS
]
[已完结]
关于计算时间问题
(6/1101)
shixiuyang
2014-04-18
2014-04-22 16:43:40
by
零下1℃
[
MS
]
【求助】纳米线MS建模
(
1
2
3
)
(20/3445)
shucuicui
2010-04-22
2014-04-22 13:31:23
by
yangjian911x
[
MS
]
[已完结]
求助Co3Si的晶体结构模型!!!
(4/1303)
1306256567
2014-03-10
2014-04-22 10:46:53
by
1306256567
[
MS
]
[已完结]
求助:MS模拟磁性,关于加U的问题
(
1
2
)
(13/2098)
bobo1212
2014-03-26
2014-04-22 07:51:02
by
mywai520
[
MS
]
[已完结]
悬挂键加氢钝化
(9/4245)
狗狗529
2012-06-11
2014-04-22 05:28:17
by
wuli8
[
MS
]
[已完结]
请教第一性原理计算弹性模量的一些基础问题
(1/1747)
默默3283
2014-04-21
2014-04-22 00:40:49
by
mywai520
[
MS
]
[已完结]
优化晶体缺陷时参数如何设置?
(4/1232)
jiangyanxue
2014-04-18
2014-04-21 23:23:33
by
franch
[
MS
]
[已完结]
CASTEP 能带计算的路径问题
(6/2588)
zpawl
2014-04-20
2014-04-21 22:06:16
by
嗨王and娜娜
[
MS
]
[已完结]
结构优化计算不收敛,是怎么回事?求帮助
(6/1931)
DANNY.SUE
2014-04-18
2014-04-21 21:11:54
by
DANNY.SUE
[
MS
]
【分享】Materials studio V4.4 for Windows Licenses
(
1
2
3
4
)
(评阅+1)
(30/3919)
aray1577
2009-12-31
2014-04-21 20:33:39
by
鄙视鄙视你
[
MS
]
[已完结]
吸附能与解离能关系???
(1/2442)
画心
2014-04-21
2014-04-21 18:34:59
by
mywai520
[
MS
]
[已完结]
什么方法可以模拟晶体的抗辐射能力?
(0/291)
段建霞
2014-04-21
2014-04-21 15:06:50
by
段建霞
[
MS
]
[已完结]
什么方法可以模拟特定掺杂比例所需要的温度和压力?
(0/261)
段建霞
2014-04-21
2014-04-21 14:59:14
by
段建霞
[
MS
]
[已完结]
求晶体的晶格参数
(
1
2
)
(10/1175)
434451168
2014-04-20
2014-04-21 14:54:37
by
434451168
[
MS
]
[已完结]
关于纳米线在MS中的建模
(3/1099)
xiaoyouzhi
2012-12-07
2014-04-21 14:12:15
by
daba2016
[
MS
]
[已完结]
求尖晶石型锰酸锂的晶格参数
(2/1009)
xmc2014
2014-04-21
2014-04-21 10:59:09
by
xmc2014
[
MS
]
[已完结]
求助MS如何模拟不同的相对湿度下的平衡问题?
(0/385)
insecret
2014-04-21
2014-04-21 08:39:32
by
insecret
[
MS
]
[已完结]
用Materials-Studio-Dmol3 做动力学模拟能不能同时把磁矩输出
(5/1320)
vasp001
2014-04-19
2014-04-21 08:21:16
by
嗨王and娜娜
[
MS
]
急求哪位大神解惑
(2/479)
Water_0423
2014-04-10
2014-04-20 19:48:39
by
Water_0423
[
MS
]
[已完结]
MS 6.0总是提示licence 无效
(3/590)
jnjnsun
2014-04-20
2014-04-20 15:07:43
by
jnjnsun
[
MS
]
[已完结]
不同掺杂原子位置稳定性判断
(
1
2
)
(12/2903)
fyh987
2012-05-07
2014-04-20 05:10:50
by
aaq2800
[
MS
]
[已完结]
氢化非晶硅建模
(1/469)
kingskyfull
2014-04-19
2014-04-19 23:22:07
by
mywai520
[
MS
]
[已完结]
程序自动关闭
(3/274)
0411caibo
2014-04-18
2014-04-19 12:51:34
by
mywai520
[
MS
]
[已完结]
透射谱 castep
(1/1214)
shixiuyang
2014-04-19
2014-04-19 12:20:47
by
mywai520
[
MS
]
[已完结]
如何从MS中将模型位置信息导出成.xyz格式?
(3/1718)
黑暗游侠
2014-04-18
2014-04-19 11:01:45
by
mywai520
[
MS
]
[已完结]
像这种ZnO晶格中,纳米线右边的空隙对计算有影响么?
(3/461)
一川烟草
2014-04-18
2014-04-18 23:50:16
by
HAN_G
[
MS
]
[已完结]
非局域函数电荷缺陷收敛问题?
(1/556)
sss3012
2014-04-18
2014-04-18 22:08:04
by
卡开发发
[
MS
]
[已完结]
6.1安装问题
(1/274)
122101948
2014-04-18
2014-04-18 11:35:10
by
mywai520
[
MS
]
CASTEP计算单原子时,K点为何选择GAMMA的理解
(0/1845)
浔荆
2014-04-18
2014-04-18 10:01:57
by
浔荆
[
MS
]
[已完结]
bcc金属锂结合能计算与文献中差别很大
(9/2082)
purplesdd
2014-04-15
2014-04-18 09:42:42
by
purplesdd
[
MS
]
【求助】MS建模替换原子
(
1
2
3
)
(24/5905)
liangping3881
2010-03-15
2014-04-18 04:54:57
by
qlsy
[
MS
]
【求助】CASTEP计算介电常数
(4/1682)
jgq880125
2011-03-25
2014-04-17 18:05:02
by
叶仙儿
[
MS
]
[已完结]
AC模块建模问题
(0/630)
安安猫
2014-04-17
2014-04-17 16:57:23
by
安安猫
[
MS
]
[已完结]
是不是用LST/QST寻找过渡态收敛性不太好?
(0/433)
ansysabaqus
2014-04-17
2014-04-17 15:29:58
by
ansysabaqus
[
MS
]
DMol3寻找过渡态有点慢啊。。。E3V2四核八线程算个18原子的,都两天了还没搞定
(7/1340)
ansysabaqus
2014-04-11
2014-04-17 15:12:53
by
ansysabaqus
[
MS
]
[已完结]
反应物之间反应能量
(1/291)
547475289
2014-04-17
2014-04-17 14:11:05
by
mywai520
[
MS
]
[已完结]
MS小白求助晶体结构优化计算过程中结构变化
(1/537)
nnccll01
2014-04-17
2014-04-17 14:09:40
by
mywai520
[
MS
]
在MS中可以改变温度计算吗?
(0/905)
xhj08
2014-04-17
2014-04-17 11:13:06
by
xhj08
15017
75/151
首页
上一页
73
74
75
76
77
78
下一页
相关版块跳转
第一性原理
量子化学
计算模拟
分子模拟
仿真模拟
程序语言
查看
最后发表
发贴时间
按降序排列
按升序排列