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最后发表
[
热点
]
266调剂
daya sun
2026-04-08
刚刚
[
Vasp&Me
]
[已完结]
怎么分辨频率是IR的还是Raman的?
(1ST强帖+1)
(9/2455)
lufly89
2011-11-28
2012-10-07 13:24:09
by
hakuna
[
MS
]
[已完结]
大神们看看可不可能收敛 怎么调节参数 有图有真相
(5/1116)
leachmond
2012-10-06
2012-10-07 10:04:12
by
飞行鸟
[
Siesta&
]
[已完结]
siesta-3.1 计算石墨烯条带不收敛,不知是不是我的输入有问题。
(
1
2
3
)
(24/2564)
小木虫于
2012-09-17
2012-10-07 08:43:23
by
小木虫于
[
Abinit
]
[已完结]
如何加电场
(1/672)
maomaotu9315
2012-10-05
2012-10-06 09:36:03
by
tangosnow
[
其他
]
[已完结]
各位兄台, 请问什么是 rigid ion model?
(1/420)
lzl8181
2012-10-05
2012-10-06 09:11:33
by
future_wl
[
Vasp&Me
]
[已完结]
求助:VASP 总态密度可以由两个自旋DOS绝对值相加不?
(
1
2
)
(10/2304)
fangyongxinxi
2012-06-05
2012-10-06 05:22:41
by
to_Landau
[
Vasp&Me
]
[已完结]
vasp做md计算
(1/1369)
liu108
2012-09-19
2012-10-05 12:29:32
by
chinamanner1
[
Vasp&Me
]
[已完结]
带电缺陷的相关问题
(4/1396)
wydzyx2003
2012-09-28
2012-10-05 08:44:48
by
enola
[
Vasp&Me
]
[已完结]
VASP购买问题
(1/503)
zeroentropy
2012-10-02
2012-10-05 07:37:52
by
bluewhale
[
其他
]
[已完结]
拓扑绝缘体 计算参数
(0/466)
ZHC_Y
2012-10-04
2012-10-04 19:26:26
by
ZHC_Y
[
MS
]
[已完结]
请问混合物的扩散系数怎么计算?
(2/1207)
lorna639
2012-09-29
2012-10-04 11:32:56
by
digghost
[
Vasp&Me
]
[已完结]
vasp 过渡态计算 线性插值方法。
(8/3390)
fangyongxinxi
2011-05-28
2012-10-04 07:42:00
by
xx4751
[
MS
]
[已完结]
关于self-interaction correction(SIC)---LDA
(0/240)
yguangrui
2012-10-04
2012-10-04 00:43:02
by
yguangrui
[
Vasp&Me
]
[已完结]
能带小问题求助
(1/315)
yxz476440843
2012-09-27
2012-10-03 21:19:21
by
maliangcai
[
MS
]
[已完结]
materials studio 安装 求助...
(4/813)
与狼共舞701
2012-10-01
2012-10-03 20:39:07
by
与狼共舞701
[
Siesta&
]
[已完结]
kgrid_Monkhorst_Pack的参数设置
(4/1863)
冻冻2007
2012-09-22
2012-10-03 16:24:08
by
yangxuezhang
[
Siesta&
]
[已完结]
siesta测试赝势
(1/557)
yangxuezhang
2012-09-20
2012-10-03 08:47:23
by
tic2009
[
其他
]
[已完结]
pade泛函的物理意义?
(3/699)
jianying8996
2012-02-22
2012-10-03 07:11:37
by
jianying8996
[
MS
]
[已完结]
焓值与形成焓的关系?
(1/1178)
hwceng0816
2012-10-01
2012-10-02 13:41:28
by
飞行鸟
[
Vasp&Me
]
[专家]
[已完结]
现在vasp能算一些静态的电学性质吗?
(
1
2
)
(15/2037)
dxcharlary
2012-01-07
2012-10-02 12:41:05
by
future_wl
[
Siesta&
]
[已完结]
siesta-3.1结构优化问题
(1/754)
小木虫于
2012-09-22
2012-10-01 23:14:59
by
tic2009
[
Vasp&Me
]
[已完结]
py,pz,px,dxy,dyz,dz2,dxz,dx2
(7/2400)
fjfuzhou
2012-09-29
2012-10-01 21:03:15
by
魔鬼中的天使
[
MS
]
[已完结]
如何通过模拟计算比较甲酸、苯甲酸、乙酸的酸性大小
(
1
2
)
(14/2789)
qiangwxr
2012-08-18
2012-10-01 20:14:30
by
c25968
[
MS
]
[已完结]
单机上(双CPU),Materials Studio 6.0 单核可以计算,但是无法并行计算,啥问题呀
(2/1431)
lindlar0078
2012-09-29
2012-10-01 19:03:40
by
lindlar0078
[
MS
]
[已完结]
ms 单机计算在win7上 gateway 启动不了
(9/1542)
hanyanxiao89
2012-09-26
2012-10-01 15:24:32
by
漂泊四方
[
Vasp&Me
]
[已完结]
怎样把CONTCAR拷贝成下一次计算的POTCAR文件再进行计算
(6/1637)
zxgxbh2008
2011-07-13
2012-10-01 13:14:30
by
wanglikun08
[
Vasp&Me
]
[已完结]
运行vasp cpu效率低
(2/1153)
niuxiaoqi721
2012-09-30
2012-10-01 08:11:23
by
niuxiaoqi721
[
MS
]
[已完结]
castep计算中C盘内存越来越小,一个发现!
(0/260)
浩之轻扬
2012-09-30
2012-09-30 16:46:22
by
浩之轻扬
[
Siesta&
]
[已完结]
请大家帮忙看看siesta输入文件有哪些错误
(8/2154)
yangxuezhang
2012-09-22
2012-09-30 15:16:24
by
yangxuezhang
[
Siesta&
]
[已完结]
[关贴]
计算隧穿谱出问题
(0/325)
forestwolf9291
2012-09-29
2012-09-29 22:09:27
by
forestwolf9291
[
Siesta&
]
[已完结]
siesta里面的LatticeVectors的设置
(0/610)
yangxuezhang
2012-09-29
2012-09-29 16:25:40
by
yangxuezhang
[
QE(Pwsc
]
[已完结]
求专家解惑:pwscf并行计算cpu分配问题
(3/1067)
cj4566
2012-09-10
2012-09-29 14:02:32
by
digghost
[
QE(Pwsc
]
[已完结]
pwscf中average.x的使用
(0/1611)
cj4566
2012-09-29
2012-09-29 13:38:22
by
cj4566
[
QE(Pwsc
]
[已完结]
关于表面模型中间层的DOS计算
(0/283)
cj4566
2012-09-29
2012-09-29 13:18:16
by
cj4566
[
MS
]
[已完结]
计算晶体能带结构
(6/1450)
王晓萌
2012-09-28
2012-09-29 11:05:49
by
王晓萌
[
MS
]
[已完结]
求助:Castep优化乙苯在表面的吸附,乙苯变得很扭曲
(
1
2
)
(11/1581)
fanhongxiang
2012-09-23
2012-09-29 09:00:40
by
fanhongxiang
[
Vasp&Me
]
[已完结]
CL_NEB方法搜索过渡态 怎么准确获得saddle-point 的几何及相应的振动频率?
(5/1933)
liupeitao20
2012-09-24
2012-09-29 08:57:59
by
zhangfan2192
[
MS
]
[已完结]
如何在MS的模型中的晶胞一个棱上(只有一个原子)掺杂替代这个原子
(
1
2
)
(13/3371)
guojing1986
2012-05-16
2012-09-29 08:15:58
by
digghost
[
Vasp&Me
]
[已完结]
DOS问题
(2/389)
aibude163
2012-09-27
2012-09-28 23:47:29
by
uuv2010
[
MS
]
[已完结]
共价性强弱与磁矩大小的关系是什么?
(7/2031)
jiaopeng8253
2012-09-26
2012-09-28 23:42:33
by
uuv2010
[
MS
]
[已完结]
请问各位,MS-6.0-DMol3 能不能画出某一条能带对应的原子的空间分布。
(0/191)
vasp001
2012-09-28
2012-09-28 15:36:02
by
vasp001
[
MS
]
[已完结]
CASTEP计算弹性常数难题之一
(2/520)
hwceng0816
2012-09-27
2012-09-28 14:50:35
by
hwceng0816
[
MS
]
[已完结]
哪位有层状MoS2结构的.cif文件啊?
(1/1133)
一木一木
2012-09-27
2012-09-28 13:30:36
by
css8170
[
Siesta&
]
[已完结]
为什么我在atk中把金电极换成是Pt后电极就变成这么多层了?
(0/382)
majiejili
2012-09-28
2012-09-28 11:00:36
by
majiejili
[
MS
]
[已完结]
MS中晶面切割问题
(0/1991)
apollosun9283
2012-09-28
2012-09-28 10:15:48
by
apollosun9283
[
Vasp&Me
]
[已完结]
态密度问题求助
(1/606)
yxz476440843
2012-08-27
2012-09-27 22:29:13
by
yxz476440843
[
热点前沿
]
[已完结]
求会计算MPB的高手
(1/614)
qqxiwuzhiren
2012-09-27
2012-09-27 21:57:25
by
iamikaruk
[
Siesta&
]
[已完结]
siesta里的supercell参数设置
(0/420)
yangxuezhang
2012-09-27
2012-09-27 20:18:22
by
yangxuezhang
[
QE(Pwsc
]
[已完结]
QE中PBE0怎么使用
(1/1199)
handsome_yj
2012-09-27
2012-09-27 19:29:15
by
goldenfisher
[
MS
]
[已完结]
关于跑动力学的问题
(0/659)
liangjun44
2012-09-27
2012-09-27 19:16:20
by
liangjun44
[
MS
]
[已完结]
CASTEP做晶体几何优化的问题
(3/1818)
apollosun9283
2012-09-26
2012-09-27 17:00:47
by
casjxm
[
其他
]
[已完结]
请教一个关于画晶格声子模态矢量的问题
(0/263)
phoenix.zluo
2012-09-27
2012-09-27 14:49:16
by
phoenix.zluo
[
MS
]
[已完结]
求问用ms建碳酸钙的模型
(
1
2
)
(13/2352)
flymice
2012-02-27
2012-09-27 13:10:01
by
zhangzhikun
[
MS
]
[已完结]
大家看看我这个castep优化出什么问题了
(
1
2
)
(11/2554)
dxiao1028
2012-09-24
2012-09-27 11:44:02
by
xiaopowan
[
QE(Pwsc
]
[已完结]
pwscf 对于反铁磁性物质参数设置?
(2/916)
ling0ling
2011-11-13
2012-09-27 11:31:57
by
joshie
[
MS
]
[已完结]
castep几何优化问题
(0/379)
hermit0308
2012-09-27
2012-09-27 11:28:10
by
hermit0308
[
QE(Pwsc
]
[已完结]
magnetization 是什么
(3/895)
meng303
2011-12-06
2012-09-27 11:26:10
by
joshie
[
Vasp&Me
]
[已完结]
ZnO块体优化时考虑自旋,但是结果出错信息奇怪,请各位看一下是咋回事?贴出了INCAR
(5/727)
qzz502
2012-09-25
2012-09-27 10:07:10
by
qzz502
[
MS
]
[已完结]
纳米氢化物体系如何建模?
(1/279)
benzscu
2012-09-25
2012-09-27 09:30:06
by
liuyf1110
[
MS
]
[已完结]
怎么用得到E-V曲线和漂亮的电荷密度图
(0/425)
416726641
2012-09-27
2012-09-27 09:15:49
by
416726641
[
MS
]
[已完结]
急高人指点ms不连网能不能计算?
(
1
2
)
(10/1338)
yushengbest
2012-09-26
2012-09-27 08:25:54
by
zhuzhudgyg
[
QE(Pwsc
]
[已完结]
怎么计算和分析电荷转移量
(
1
2
)
(11/5813)
frank_zhan
2012-07-18
2012-09-27 07:25:38
by
joshie
[
QE(Pwsc
]
[已完结]
怎样得到HOMO和LUMO轨道,并把它显示出来?
(
1
2
)
(13/2328)
frank_zhan
2012-07-24
2012-09-27 07:11:45
by
joshie
[
Siesta&
]
[已完结]
如何固定晶胞形状进行优化
(0/451)
yangzhaodi1978
2012-09-27
2012-09-27 01:21:50
by
yangzhaodi1978
[
Siesta&
]
[已完结]
siesta中AtomMass中desired mass是怎么定义的?
(4/565)
yangxuezhang
2012-09-24
2012-09-26 18:57:45
by
yangxuezhang
[
Vasp&Me
]
[已完结]
如何用VASP计算CoO的生成焓还有晶体结构,谢谢!
(2/1681)
may-sucess
2012-09-25
2012-09-26 18:31:07
by
casjxm
[
Vasp&Me
]
[已完结]
请问 vasp 势能 算法
(0/344)
nodding
2012-09-26
2012-09-26 17:44:51
by
nodding
[
MS
]
[已完结]
MS的软件安装不了
(6/1512)
未来5885
2012-09-25
2012-09-26 15:22:41
by
wenmingwmwmw
[
Vasp&Me
]
[已完结]
partial band有什么含义
(0/218)
lyylyy1
2012-09-26
2012-09-26 15:16:17
by
lyylyy1
[
MS
]
[已完结]
观察电荷密度的时候如何增大slice?
(1/435)
yourne
2012-09-26
2012-09-26 10:27:43
by
yourne
[
Vasp&Me
]
[已完结]
紧急求助vasp5.2怎样计算3阶光学极化率?
(0/262)
学员2eZz12
2012-09-26
2012-09-26 10:20:10
by
yzzzwei
[
MS
]
[已完结]
castep优化收敛问题
(
1
2
)
(15/911)
菲顶顶
2012-09-19
2012-09-26 09:53:49
by
菲顶顶
[
Vasp&Me
]
[已完结]
请问vasp怎样就算安装完成
(2/738)
lzlgcdc
2012-09-12
2012-09-26 09:33:59
by
lzlgcdc
[
MS
]
[已完结]
聚酰亚胺计算模型?
(4/851)
lzn_t
2012-07-24
2012-09-26 09:27:00
by
lzn_t
[
其他
]
[已完结]
翻译
(1/335)
mengchouchou
2012-09-25
2012-09-26 08:51:48
by
xiaopowan
[
其他
]
[已完结]
请问如何从格林函数求密度矩阵
(0/427)
scpchaos
2012-09-26
2012-09-26 02:16:13
by
scpchaos
[
Vasp&Me
]
[已完结]
计算YTiO3的能带图,顶上有很大的震荡?why?
(1/400)
yayanoba
2012-09-25
2012-09-25 22:32:11
by
mousekingadv
[
QE(Pwsc
]
[已完结]
请问QE如何加不同方向的压力
(2/855)
oxox6085
2012-09-06
2012-09-25 20:07:19
by
gemucai
[
Abinit
]
[已完结]
tunnel splitting
(1/395)
z6242948
2012-09-25
2012-09-25 17:14:31
by
mywtfmp3
[
Wien2k&
]
[已完结]
wien2k初始化出现的问题
(3/1234)
yh3166
2012-09-25
2012-09-25 16:03:08
by
fzx2008
[
Vasp&Me
]
[已完结]
[关贴]
金属氧化物簇是否需要加氢饱和边界?
(
1
2
)
(10/2230)
cenwanglai
2012-08-17
2012-09-25 15:41:44
by
farfaraway08
[
MS
]
[已完结]
金属Mn的空间群及原子占位
(1/772)
clfgirl
2011-04-19
2012-09-25 15:40:17
by
jiaonahappy
[
MS
]
[已完结]
MS右键不能旋转
(
1
2
)
(11/2528)
雪灵
2012-09-05
2012-09-25 14:38:27
by
水晶蚂蚁
[
Vasp&Me
]
[已完结]
如何在vasp中设定离子的价态
(
1
2
)
(18/5683)
gougou531
2011-10-19
2012-09-25 13:17:47
by
cr147369
[
Vasp&Me
]
[已完结]
MedeA问题
(7/483)
aibude163
2012-09-22
2012-09-25 12:05:33
by
aibude163
[
MS
]
[已完结]
MS运行问题
(7/772)
菲顶顶
2012-09-12
2012-09-25 11:20:34
by
菲顶顶
[
其他
]
[已完结]
彭桓武理论物理论坛
(0/301)
木愚
2012-09-25
2012-09-25 10:22:33
by
木愚
[
MS
]
[已完结]
MS计算Gd离子的半径
(1/787)
lilanvlinwei
2012-04-02
2012-09-25 10:18:35
by
lilanvlinwei
[
MS
]
[已完结]
如何用MS建立酸根模型?
(0/739)
gaofenglili
2012-09-25
2012-09-25 03:59:38
by
gaofenglili
[
其他
]
[已完结]
怎么实现由电荷密度求 势能?
(4/685)
nodding
2012-09-24
2012-09-24 20:20:11
by
nodding
[
Wien2k&
]
[已完结]
wien2k当K点取的比较大时带宽图出不来怎么办?
(2/483)
dianmao727
2012-07-29
2012-09-24 19:53:27
by
fzx2008
[
MS
]
[已完结]
怎么判断禁带中的杂质态是空的还是占有态?
(5/1031)
chanlv
2012-09-24
2012-09-24 19:04:40
by
飞行鸟
[
MS
]
[已完结]
关于利用CASTEP计算遇到的问题
(3/891)
444239852
2012-09-19
2012-09-24 16:46:51
by
444239852
[
MS
]
[已完结]
笼型结构,这样的HOMO-LUMO轨道图能看出哪些信息?
(6/1509)
aaq2800
2012-09-19
2012-09-24 15:17:30
by
aaq2800
[
Vasp&Me
]
[已完结]
请教VASP CI-NBE分析脚本的使用问题
(6/1522)
wzbhit
2012-09-21
2012-09-24 14:46:42
by
wzbhit
[
Vasp&Me
]
[已完结]
如何实现体系的空穴或者电子掺杂的计算?
(3/3081)
子虚乌有5388
2012-09-23
2012-09-24 13:47:54
by
子虚乌有5388
[
其他
]
[已完结]
动力学半径?&热力学半径?
(3/1056)
603942846
2011-11-28
2012-09-24 13:22:26
by
franch
[
MS
]
[已完结]
MS5.5安装求助
(0/226)
maichel
2012-09-24
2012-09-24 11:55:23
by
maichel
[
MS
]
[已完结]
在MS5.5中,哪个文件夹里能找到O或者是氧气分子的计算模型
(1/345)
凌爱波
2012-09-24
2012-09-24 11:19:45
by
langxueyin
[
Vasp&Me
]
[已完结]
GotoBLAS2 安装到text 报错,求高手支援
(0/530)
feifei36
2012-09-24
2012-09-24 11:16:04
by
feifei36
22606
183/227
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