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[
热点
]
请问大佬b0816评完了吗
市民华南虎
2026-05-15
刚刚
[
其他
]
【求助】pwgui和xcrysden都不能用键盘输入
(1/286)
改王之王
2011-03-09
2011-03-09 16:02:33
by
改王之王
[
其他
]
【分享】第三届计算纳米科学与新能源材料研讨会第一轮通知
(
1
2
)
(评阅+3)
(16/2539)
nanomd
2010-05-18
2011-03-09 15:48:11
by
lixiao85
[
MS
]
【求助】计算时能量震荡怎么办
(1/431)
yshl7237
2011-03-09
2011-03-09 15:02:18
by
jiewei
[
MS
]
【求助】CCDC程序有何作用
(0/476)
mountwar
2011-03-09
2011-03-09 10:22:14
by
mountwar
[
Vasp&Me
]
【求助】非立方施加压力的结构优化!
(7/1613)
shxincui518
2009-01-14
2011-03-09 10:17:39
by
calos818
[
MS
]
【求助】MS5.0并行安装出错了
(5/1439)
pingfan2010
2010-11-19
2011-03-09 09:40:13
by
galiha
[
Vasp&Me
]
【求助】关于发表文章
(1/270)
chiqiong
2011-03-08
2011-03-08 23:38:30
by
sunyang1988
[
Vasp&Me
]
【求助】关于表面的计算
(4/669)
gtssongchi
2011-03-08
2011-03-08 21:00:05
by
gtssongchi
[
MS
]
【求助】CASTEP计算立方晶胞弹性性质,结果剪切模量以及杨氏模量随着压力的增大而减小
(3/2471)
meimeidyh
2011-02-23
2011-03-08 20:49:42
by
babaleo
[
Siesta&
]
【求助】siesta关于金属计算的参数设置
(5/1488)
hitchar514
2011-03-06
2011-03-08 19:02:08
by
minmin_0082003
[
MS
]
【求助】请问在MS的AC模块中怎么调用Dreiding.off力场,AC只识别.frc为后缀的力场。谢
(0/919)
zhangyu08
2011-03-08
2011-03-08 18:27:33
by
zhangyu08
[
MS
]
[关贴]
【求助】紧急求助
(1/236)
convenient
2011-03-08
2011-03-08 14:14:29
by
sunyang1988
[
Siesta&
]
【求助】ATK中求电导出错。
(4/785)
luckyheizi
2011-03-06
2011-03-08 11:48:34
by
zhangguangping
[
MS
]
【求助】Warning in parameters_read+优化不能收敛!!
(3/464)
qiudong1009
2011-03-08
2011-03-08 10:15:55
by
fzx2008
[
Siesta&
]
【求助】运行transiesta时候出现的一个问题
(4/931)
yashumimi
2011-03-07
2011-03-08 09:42:11
by
zhangguangping
[
MS
]
【求助】很急!!!请各位高手帮忙解决一下!
(3/579)
05111034
2010-07-16
2011-03-08 09:33:11
by
qiudong1009
[
QE(Pwsc
]
【求助】vc-relax得到的晶格常数偏小
(7/1931)
skyscorpioa
2011-01-30
2011-03-08 09:22:30
by
souledge
[
MS
]
【求助】一个Alq3晶体结构
(0/333)
nww346
2011-03-08
2011-03-08 09:06:34
by
nww346
[
MS
]
【求助】l联络错误
(0/895)
zhenfeili
2011-03-08
2011-03-08 08:50:57
by
zhenfeili
[
Vasp&Me
]
【求助】对晶体结构驰豫优化,dE出现波动,正常吗?
(0/220)
xiaowu787
2011-03-08
2011-03-08 08:42:30
by
xiaowu787
[
MS
]
【求助】core level spectroscopy 是什么
(1/727)
Excaliburn
2011-03-07
2011-03-07 21:09:44
by
identation
【讨论】dangling bond 与 gap states 讨论
(评阅+2)
(7/2056)
dead_soul
2009-01-08
2011-03-07 17:16:13
by
fswjch
[
MS
]
【求助】MS怎么看能带在是空间的投影?
(0/267)
贺仪
2011-03-07
2011-03-07 17:08:41
by
贺仪
[
MS
]
【求助】为什么用outmol中数据画出的能带和从能带图中输出数据得到的结果不同??
(1/439)
ddang100
2011-03-04
2011-03-07 16:30:01
by
ddang100
[
MS
]
【其他】自由能变化计算
(4/737)
5858797
2010-11-23
2011-03-07 15:46:33
by
liujuan8704
[
Siesta&
]
【求助】H2 Binding Energy@SIESTA
(
1
2
)
(13/2168)
leila3409
2011-02-28
2011-03-07 12:40:12
by
leila3409
[
Siesta&
]
【原创】ATK已经发布了11.2的最新版本
(评阅+3)
(1/782)
lxmn
2011-03-07
2011-03-07 11:57:19
by
zzy870720z
[
Abinit
]
【求助】关于对称群的问题?
(2/571)
hbnuwangshuling
2011-03-06
2011-03-07 11:17:27
by
hbnuwangshuling
[
MS
]
【求助】MS老是出现不明错误?高手帮帮忙吧。。。
(1/394)
freshman8185
2011-03-07
2011-03-07 10:07:28
by
zzy870720z
[
其他
]
【分享】“第四届计算纳米科学与新能源材料国际研讨会”会议通知
(评阅+2)
(3/1304)
顺水
2011-03-06
2011-03-07 10:02:47
by
zzy870720z
[
MS
]
【求助】DMol3的说明给了两种TS的方法,有什么区别
(1/557)
xiaojivan
2011-01-23
2011-03-07 08:40:11
by
liancsh
[
MS
]
[关贴]
【分享】请问Casetep中内参数u是直接看到的还是算出来的,如果是算出来的,怎么算?
(评阅-2)
(0/192)
jhniu8233
2011-03-06
2011-03-06 21:19:15
by
jhniu8233
[
MS
]
【求助】spilling parameter如何翻译?
(4/436)
Hector8275
2011-01-10
2011-03-06 11:28:40
by
D调幻想
[
MS
]
【求助】关于Dielectric function的计算与实际测量的介电频谱的关系
(7/2010)
Hector8275
2011-03-01
2011-03-06 11:27:53
by
D调幻想
[
MS
]
【求助】MS 只能安装在系统盘吗
(5/706)
Excaliburn
2011-03-05
2011-03-06 11:13:13
by
liancsh
[
MS
]
【求助】求论文《應用第一原理密度泛函理論研究鍍在過渡金屬上的單層石墨烯的能帶結構
(0/352)
daybreak916
2011-03-05
2011-03-05 23:16:39
by
daybreak916
[
热点前沿
]
【求助】非共线磁化的计算很难收敛么?
(0/381)
identation
2011-03-05
2011-03-05 23:03:27
by
identation
[
MS
]
【求助】MS软件对显卡要求高吗?服务器需要再配显卡吗?
(6/1587)
avast2009
2011-03-04
2011-03-05 22:26:25
by
dxcharlary
[
Vasp&Me
]
【求助】vasp 算态密度的一个疑惑
(3/1017)
txf8378
2011-03-04
2011-03-05 21:57:56
by
sunyang1988
[
MS
]
【求助】审稿人的意见是什么意思,怎么解决?
(18/1851)
iamkz
2011-03-02
2011-03-05 19:47:38
by
feass2
[
MS
]
【求助】CASTEP-dynamic任务忽然失败,请帮忙分析下原因!
(0/614)
houfeifan
2011-03-05
2011-03-05 19:14:49
by
houfeifan
[
MS
]
【求助】文献中这样构筑晶体是怎么操作的?(附图)
(
1
2
)
(12/1543)
proton00
2011-02-28
2011-03-05 12:11:56
by
fineren
[
MS
]
【求助】materials studio 能做锂电池放电平台预测吗?
(3/984)
dingwei8108
2011-01-08
2011-03-05 10:45:50
by
hello8128
[
Siesta&
]
【求助】能带图横坐标中为什么总有特殊的K点?
(8/2363)
zcntydyd
2011-03-02
2011-03-05 10:44:46
by
zcntydyd
[
Vasp&Me
]
【求助】求USPP-LDA赝势文件potcar(VASP)
(0/559)
liushaking
2011-03-05
2011-03-05 10:38:05
by
liushaking
[
MS
]
【求助】计算层错能
(3/1012)
stonesu
2010-06-22
2011-03-05 10:13:18
by
gaods101@163
[
Vasp&Me
]
【求助】如何计算层错能?
(1/3070)
dyc_2008
2010-12-27
2011-03-05 10:11:05
by
gaods101@163
[
QE(Pwsc
]
【求助】怎样看出体系Gamma点的每个频率对应的原子振动方向呢?
(11/2261)
xinqing98
2011-02-26
2011-03-05 08:42:54
by
xinqing98
[
MS
]
【求助】大基组和小基组是如何区分的?
(2/811)
freshman8185
2011-03-04
2011-03-04 22:51:18
by
stractor
[
MS
]
【求助】Mulliken电荷分布总和不为0是什么原因
(7/2320)
liuhuan2017
2010-04-08
2011-03-04 20:31:05
by
liujuan8704
[
MS
]
【求助】向各位大侠请教个MS操作的问题?
(0/168)
zh060702012
2011-03-04
2011-03-04 19:17:29
by
zh060702012
[
Vasp&Me
]
【求助】使用Phonopy结合Vasp计算声子,对于六角格子(R-3m)如何建立超晶胞
(0/496)
sagiterszk
2011-03-04
2011-03-04 16:41:52
by
sagiterszk
[
MS
]
【求助】请教合金的建模问题
(0/472)
shxincui518
2011-03-04
2011-03-04 15:47:44
by
shxincui518
[
MS
]
【求助】DFT计算问题
(3/471)
mountwar
2011-03-04
2011-03-04 14:41:11
by
zzy870720z
[
Vasp&Me
]
【求助】结构优化之后的静态自洽计算
(
1
2
)
(12/3840)
缺心眼桌
2011-02-28
2011-03-04 11:08:38
by
bingmou
[
MS
]
【求助】MS,Forcite里面有个pressture
(2/469)
5858797
2011-03-04
2011-03-04 10:23:29
by
wp2178337
[
QE(Pwsc
]
【求助】PWSCF非共线自旋怎么设定呀?
(评阅+2)
(3/949)
identation
2010-09-07
2011-03-04 10:15:42
by
feng.ustc
[
其他
]
【其他】爷们儿转正了
(
1
2
)
(79/2575)
gzqdyouxia
2011-01-17
2011-03-04 09:42:42
by
hntc2000
[
MS
]
【求助】如何分析HOMO和LUMO
(0/2257)
lacyfxq
2011-03-04
2011-03-04 08:11:26
by
lacyfxq
[
Vasp&Me
]
【求助】能带结构和态密度不对应为什么?
(3/1108)
ddang100
2011-03-03
2011-03-03 22:21:16
by
bingmou
[
MS
]
【求助】Linux下MS的安装过程
(5/776)
sss3012
2010-11-25
2011-03-03 21:21:56
by
youzhizhe
[
MS
]
【求助】ms中amorphous cell的设置问题
(1/986)
bluecmy
2011-03-03
2011-03-03 19:44:31
by
qasd
[
MS
]
【求助】不同掺杂浓度的碳管比较 总能量有意义吗?
(9/1077)
zhanglx8632
2011-03-02
2011-03-03 19:36:16
by
天之骄兔
[
MS
]
【求助】三种元素形成的化合物能计算弹性模量吗?
(0/287)
niexiaowu
2011-03-03
2011-03-03 19:01:43
by
niexiaowu
[
Siesta&
]
【求助】怎样用siesta实现TDDFT 计算?
(3/1651)
caqhero
2011-03-03
2011-03-03 18:34:16
by
zhangguangping
[
热点前沿
]
【求助】LDA优化石墨层间距
(0/326)
tongji888
2011-03-03
2011-03-03 17:03:48
by
tongji888
[
MS
]
【求助】不小心删除了MS的任务文件,服务器上还在算
(0/384)
xianggui7895
2011-03-03
2011-03-03 16:48:48
by
xianggui7895
[
MS
]
[专家]
【求助】vector velocity是什么东西?
(0/646)
dxcharlary
2011-03-03
2011-03-03 10:49:30
by
dxcharlary
[
MS
]
【求助】Linux系统下MS4.4
(2/525)
sss3012
2011-03-02
2011-03-03 10:28:33
by
youzhizhe
[
MS
]
【求助】Mulliken charge 与formal ionic charge
(2/471)
Hector8275
2011-03-02
2011-03-03 10:07:50
by
lzl8181
[
Vasp&Me
]
【求助】K-S 方程的迭代解法
(10/1795)
ss_kampf
2011-03-02
2011-03-03 09:00:19
by
bingmou
[
MS
]
【求助】求固态P和P2O5的晶格常数和原子坐标
(3/826)
kangli8165
2011-02-22
2011-03-02 22:08:32
by
kangli8165
[
MS
]
【求助】突然出现程序消失但依然占据CPU的情况?
(3/411)
freshman8185
2011-03-02
2011-03-02 21:08:28
by
zzy870720z
[
MS
]
【求助】安装后的MS不能计算是怎么回事
(2/433)
qi-cheng
2011-03-02
2011-03-02 20:41:27
by
mayim2008
[
版务
]
[关贴]
【其他】二零一一年二月份版主值日报道帖
(
1
2
)
(18/909)
zzy870720z
2011-02-13
2011-03-02 20:31:42
by
bingmou
[
Siesta&
]
【求助】两个概念的解释
(1/339)
kaypu
2011-02-24
2011-03-02 19:34:24
by
kaypu
[
MS
]
【求助】ms5在win7系统上怎么安装
(1/295)
wuyan070987
2011-02-28
2011-03-02 19:29:16
by
hw_zhong
[
Vasp&Me
]
【求助】用第一原理可以计算晶粒尺寸与强度的定量关系吗?
(1/181)
zhanganping
2011-03-01
2011-03-02 17:19:50
by
wutianhuan
[
其他
]
[关贴]
【原创】计算与实验科学工程国际会议ICCES2011
(0/285)
dreamtrace
2011-03-02
2011-03-02 15:37:46
by
dreamtrace
[
Vasp&Me
]
【求助】怎么用晶胞和原子坐标等信息写POSCAR
(
1
2
3
4
)
(38/2905)
zugulitang
2011-02-25
2011-03-02 14:26:59
by
feng.ustc
[
MS
]
【求助】如何Create the asymmetric unit cell?
(0/238)
mountwar
2011-03-02
2011-03-02 14:23:41
by
mountwar
[
MS
]
【求助】dmol结果中轨道能级的零参考点是真空能级吗?
(0/534)
shengfengyu
2011-03-02
2011-03-02 10:12:21
by
shengfengyu
[
Vasp&Me
]
【求助】为什么运行vasp机器卡的厉害
(10/1934)
gaods101@163
2011-02-28
2011-03-02 08:42:58
by
gaods101@163
[
MS
]
【求助】如何计算比较相同分子两种构象的稳定性
(3/2001)
mountwar
2011-03-01
2011-03-02 08:15:19
by
cortny
[
MS
]
【求助】BN纳米片超晶格中的磁性!
(1/345)
lacyfxq
2011-02-27
2011-03-01 22:25:41
by
漂浮的萸
[
MS
]
【求助】求ms建立正确石墨烯模型的能带图
(2/648)
442175020
2011-02-27
2011-03-01 20:39:02
by
442175020
[
MS
]
【求助】请教固态磷P的笛卡尔坐标
(0/204)
kangli8165
2011-03-01
2011-03-01 20:27:45
by
kangli8165
[
其他
]
【求助】写毕业论文计算理论这部分怎么办
(4/1930)
linldq
2011-02-28
2011-03-01 19:12:49
by
linldq
[
MS
]
【求助】normal-conserving prseudopetential
(2/393)
zhanglx8632
2011-03-01
2011-03-01 16:13:16
by
zhanglx8632
[
MS
]
【求助】如何引用MS帮助文件中的公式
(1/259)
shengfengyu
2011-03-01
2011-03-01 15:52:04
by
zzy870720z
[
MS
]
【求助】如何从DOS中看出形成的是西格玛键还是派键?
(1/742)
xiaojivan
2011-02-27
2011-03-01 15:33:27
by
syongui
[
Siesta&
]
【求助】.psf 的格式
(2/1182)
leila3409
2011-03-01
2011-03-01 14:41:39
by
leila3409
[
MS
]
【求助】计算失败和下载失败
(3/701)
gengw07
2011-03-01
2011-03-01 11:47:15
by
zyxme
[
MS
]
【求助】关于径向分布的做法
(0/320)
mmily418
2011-03-01
2011-03-01 10:52:27
by
mmily418
[
MS
]
【求助】谁有AgO、AgO2、ZnF2的结构数据不?
(金币≥10)
(1/20)
wanqixin1982
2011-03-01
2011-03-01 09:37:41
by
anin
[
MS
]
【求助】分子几何结构优化
(5/985)
mountwar
2011-02-28
2011-02-28 23:13:57
by
mountwar
[
Abinit
]
【求助】Ni的声子计算
(0/782)
hhwj340
2011-02-28
2011-02-28 23:02:06
by
hhwj340
[
MS
]
【求助】求material studio中help里的一个经典例子
(0/1071)
freshman8185
2011-02-28
2011-02-28 17:01:49
by
freshman8185
[
MS
]
【求助】分子ESPD atomic charges计算
(0/409)
mountwar
2011-02-28
2011-02-28 16:36:43
by
mountwar
[
Vasp&Me
]
【求助】问大伙一个名词
(1/239)
wanglei200
2011-02-28
2011-02-28 16:33:53
by
putian
12807
89/129
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