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[
热点
]
博士申请都是内定的吗?
青海清
2025-12-17
刚刚
[
MS
]
【求助】银团簇结构用MS分析
(0/406)
liuzhun168
2011-01-19
2011-01-19 11:47:57
by
liuzhun168
[
Vasp&Me
]
[关贴]
【求助】自动生成VASP 计算原始文件夹
(1/381)
拓海1627
2011-01-18
2011-01-19 11:08:47
by
wo8165827
[
MS
]
【求助】大家用DMOL3算的C60分子的LUMO-HOMO带隙是多少啊?
(8/2123)
piii700
2011-01-18
2011-01-19 09:53:11
by
piii700
[
Vasp&Me
]
【求助】请问neighbors.pl如何使用?如何得到团簇原子间的平均键长?
(1/262)
piaoxue001
2011-01-18
2011-01-19 09:06:55
by
piaoxue001
[
Wien2k&
]
【求助】求助:在算电荷密度和x射线光谱遇到的问题
(6/1126)
hanyanli0475
2011-01-04
2011-01-18 22:04:59
by
lifang2009
[
QE(Pwsc
]
【求助】dos脚本求助
(5/889)
mqqzjut
2011-01-18
2011-01-18 20:41:15
by
souledge
[
Siesta&
]
【求助】利用ATK计算出的传输谱为什么有红黑两条曲线,谢谢!
(3/724)
luckyheizi
2011-01-17
2011-01-18 20:25:07
by
zhangguangping
[
MS
]
【求助】求助 MS 原子占位问题
(6/1445)
dingwei8108
2011-01-14
2011-01-18 20:05:49
by
dingwei8108
[
MS
]
【讨论】关于缺陷形成能
(5/1747)
学员H1RkcJ
2009-12-18
2011-01-18 17:00:01
by
black_leopard
[
Wien2k&
]
【求助】求助,作图时怎样将能带中两个带之间填充上颜色,如图
(5/713)
lan徉yang
2011-01-16
2011-01-18 12:38:23
by
anin
[
MS
]
【求助】磁性计算
(3/557)
aliceyu
2011-01-18
2011-01-18 12:32:44
by
aliceyu
[
MS
]
【求助】获得配位数的软件
(评阅+1)
(4/910)
mjjwhs
2010-09-07
2011-01-18 11:08:57
by
amynihao
[
MS
]
【求助成功】RDF
(5/1125)
mountwar
2011-01-17
2011-01-18 10:03:39
by
mountwar
[
Siesta&
]
【求助】请问Siesta中如何计算材料的紫外可见吸收光谱?
(0/346)
肌肉博士
2011-01-18
2011-01-18 08:37:41
by
肌肉博士
[
MS
]
【求助】如何才能成功优化表面模型??
(0/188)
clszxh02
2011-01-17
2011-01-17 23:45:06
by
clszxh02
[
MS
]
【求助】关于cell amorphous
(0/296)
mountwar
2011-01-17
2011-01-17 19:43:24
by
mountwar
[
MS
]
【求助】ms里如何修改氢键的颜色和形式(直径大小,虚实线)?
(0/1480)
tonytony823
2011-01-17
2011-01-17 16:36:40
by
tonytony823
[
MS
]
【求助】castep问题
(5/931)
Janboma
2010-09-19
2011-01-17 15:52:32
by
mjjwhs
[
MS
]
【求助】求助 B sheet and nanotube 的晶体结构
(5/405)
xiaoboy185
2011-01-07
2011-01-17 13:07:32
by
xiaoboy185
[
MS
]
【求助】如何将gjf文件导入到MS中
(5/631)
xiaoboy185
2011-01-17
2011-01-17 13:07:16
by
xiaoboy185
[
Vasp&Me
]
【求助】一个有关结构优化过程中CONTAR的问题
(
1
2
)
(14/1300)
babaleo
2010-10-22
2011-01-17 09:24:20
by
babaleo
[
MS
]
【求助】CASTEP结构优化轨迹文件FrameEnergy的疑问
(1/405)
xianggui7895
2011-01-16
2011-01-16 19:44:23
by
xianggui7895
[
其他
]
【求助】学习第一性原理必备知识有哪些?
(1/300)
yellowstar
2011-01-16
2011-01-16 19:37:05
by
zzy870720z
[
Vasp&Me
]
【求助】有关POSCAR的问题!
(9/1123)
学员UKbkc5
2010-07-30
2011-01-16 19:09:05
by
zzy870720z
[
Vasp&Me
]
【求助】有关NM稳定性的问题!
(0/447)
Gina88
2011-01-16
2011-01-16 17:53:07
by
Gina88
[
Vasp&Me
]
【求助】VASP+PHON算声子谱的简单问题
(2/453)
110327789
2011-01-15
2011-01-16 15:46:49
by
gavinliu7390
[
Vasp&Me
]
【讨论】Ti 和Zr 等hcp结构晶体的 POSCAR设定(3J)
(4/2094)
longmei_cn
2009-10-26
2011-01-16 15:11:54
by
zugulitang
[
Vasp&Me
]
【求助】如何根据cell文件写poscar
(
1
2
)
(11/1657)
xiaowu787
2010-11-02
2011-01-16 14:48:08
by
zugulitang
[
Vasp&Me
]
【求助】outcar2poscar 从VASP分子动力学的OUTCAR中提取POSCAR出错
(评阅+1)
(10/1817)
dragonlong
2010-12-23
2011-01-16 14:45:45
by
zugulitang
[
Vasp&Me
]
【其他】POSCAR里,数字的单位是什么
(
1
2
)
(10/1879)
ustbwgs
2010-12-02
2011-01-16 10:54:15
by
sunyang1988
[
MS
]
【求助】2008sever系统下装不上MS5.5?急求助
(7/421)
shelay
2011-01-05
2011-01-16 10:05:17
by
shelay
[
QE(Pwsc
]
【求助】运行d3时候出现的davcio的错误
(4/684)
oxox6085
2011-01-11
2011-01-16 01:01:26
by
oxox6085
[
MS
]
【求助】MS一断网计算就出错。。。
(7/975)
freshman8185
2011-01-14
2011-01-16 00:27:19
by
souledge
[
Vasp&Me
]
【求助】请问用vasp做弛豫计算后哪里看其应力stress tensor呢?
(4/2137)
liumiao05
2010-01-19
2011-01-15 23:46:29
by
sunyang1988
[
MS
]
【求助】关于MS中用于高分子的模块问题
(0/380)
champion939
2011-01-15
2011-01-15 23:07:23
by
champion939
[
MS
]
【求助】怎样在晶胞中C-C单键的位置添加一苯环
(4/645)
hjlyyc
2011-01-11
2011-01-15 22:08:33
by
hjlyyc
[
Wien2k&
]
【求助】请教如何用XCrySDen画3D Fermi surface?
(4/1583)
corbin
2010-11-18
2011-01-15 18:56:20
by
corbin
[
MS
]
【求助】请问高手,castep计算后,态密度图和波函数图怎么取得啊?
(2/465)
tdne1984
2011-01-15
2011-01-15 12:23:16
by
xianggui7895
[
Vasp&Me
]
【求助】求助VASP文件 求助成功,可关闭
(0/345)
gmy1990
2011-01-15
2011-01-15 11:17:06
by
gmy1990
[
Vasp&Me
]
[关贴]
【原创】【调查】如果开办VASP培训班,你最想学到什么?
(
1
2
)
(10/2714)
lyntea
2011-01-14
2011-01-15 10:39:21
by
blacksky00
[
Siesta&
]
【求助】关于atk收敛问题
(4/1041)
kaypu
2010-12-06
2011-01-14 23:36:46
by
kaypu
[
MS
]
【求助】Materials Studio 5.0 linux license安装出问题了
(3/1717)
suyi20466975
2010-10-16
2011-01-14 23:04:36
by
gszdj3699609
[
MS
]
【求助】怎么用ms给直径变化的单壁碳纳米管建模?
(6/1673)
frank_zhan
2011-01-10
2011-01-14 22:53:35
by
Tower.Tsu
[
其他
]
【原创】【我的故事】我与小木虫的相识、相知、相伴
(
1
2
3
4
5
6
..
9
)
(评阅+10)
(85/1884)
夏小悦
2010-12-27
2011-01-14 22:38:33
by
tantan2010
[
MS
]
【求助】求助
(4/316)
convenient
2011-01-13
2011-01-14 17:19:49
by
xianggui7895
[
MS
]
【求助】[font=宋体]CO2生成的I型水合物晶胞[/font]
(0/189)
zilang
2011-01-14
2011-01-14 17:19:32
by
zilang
[
MS
]
【求助】如何用CASTEP做分层态密度图
(2/552)
jgq880125
2010-11-28
2011-01-14 16:53:38
by
liuhongge1
[
MS
]
【求助】关于MS4.4的一个问题
(
1
2
)
(10/933)
llg1987
2011-01-02
2011-01-14 14:52:05
by
llg1987
[
Vasp&Me
]
【问题征集讨论】CONTCAR中的原子名称说明行
(7/1570)
youzhizhe
2010-12-25
2011-01-14 13:55:48
by
ustbwgs
[
QE(Pwsc
]
【求助】有关degauss的选取以及在计算电声作用量中的作用
(0/1276)
学员UKbkc5
2011-01-14
2011-01-14 13:38:58
by
xijinyang
[
Siesta&
]
[关贴]
【原创】有人用ATK软件算过GaN的能带吗?
(评阅-2)
(0/401)
328756249
2011-01-14
2011-01-14 11:04:31
by
328756249
[
其他
]
【求助】xrysden不能用键盘输入
(4/743)
改王之王
2011-01-07
2011-01-14 11:01:21
by
gzqdyouxia
[
Vasp&Me
]
【求助】The distance between some ions is very small
(18/2835)
ustbwgs
2011-01-08
2011-01-14 10:22:42
by
fzuvivi
[
MS
]
【求助】总是提交作业被非正常退出
(0/459)
zhenfeili
2011-01-14
2011-01-14 09:37:24
by
zhenfeili
[
其他
]
【求助】请指教:LMTO计算
(2/505)
nancyhe
2011-01-13
2011-01-14 05:19:28
by
nancyhe
[
Vasp&Me
]
【求助】关于2d的graphene材料真空层的选取
(6/935)
学员UKbkc5
2010-12-09
2011-01-13 21:56:56
by
frank_zhan
[
MS
]
【求助】符号怎么移动啊
(4/820)
mk1599
2011-01-09
2011-01-13 21:45:56
by
zd777
[
热点前沿
]
[关贴]
【求助】异质结
(0/251)
mqqzjut
2011-01-13
2011-01-13 21:24:18
by
mqqzjut
[
Wien2k&
]
【求助】求助用WIEN2K计算core energy binding energy
(0/265)
xx2008
2011-01-13
2011-01-13 17:53:59
by
xx2008
[
MS
]
【求助】请教怎样用MS建立Al70Ni15Co15的模型。
(0/214)
wangla
2011-01-13
2011-01-13 17:27:23
by
wangla
[
Vasp&Me
]
【求助】界面结合能与外延择优取向
(5/1133)
yq2240711
2011-01-10
2011-01-13 17:09:58
by
wuyuxiah
[
Vasp&Me
]
【求助】缺陷合成及其形成能计算
(0/534)
black_leopard
2011-01-13
2011-01-13 15:52:19
by
black_leopard
[
Abinit
]
【原创】abinit 又出新版本了
(评阅+1)
(2/439)
mrd-81
2011-01-11
2011-01-13 15:33:09
by
yy08
[
QE(Pwsc
]
【求助】cutoff 过大产生错误,运算停止,错误如下
(6/1173)
minmin_0082003
2011-01-10
2011-01-13 15:31:58
by
yy08
[
MS
]
【求助】如何快速查找到原子占位情况?
(2/938)
kuailedandan
2011-01-12
2011-01-13 12:28:25
by
xianggui7895
[
Abinit
]
【求助】请教 4x4x6 Monkhorst-Pack grid
(3/1226)
woshiqiube
2011-01-04
2011-01-13 11:48:50
by
yy08
[
MS
]
【求助】MS活性炭可以建模吗?
(1/723)
sunzhiguo
2011-01-12
2011-01-13 10:33:51
by
想飞的鱼85
[
Siesta&
]
【求助】Could not LU factorize问题求助
(2/324)
太白击剑
2010-12-22
2011-01-13 10:26:12
by
思想家
[
MS
]
【求助】CASTEP的吸附dynamic以及吸附分子频率
(0/512)
houfeifan
2011-01-13
2011-01-13 09:18:53
by
houfeifan
[
Wien2k&
]
【求助】请问用wien2k计算4T磁场下FeC合金的自由能和磁矩应如何设置
(1/478)
tinkie0411
2011-01-09
2011-01-13 03:39:10
by
tinkie0411
[
Vasp&Me
]
【求助】VASP 计算能带处理程序运行提示错误
(0/343)
夕阳西下
2011-01-13
2011-01-13 01:16:43
by
夕阳西下
[
MS
]
【求助】MS能做这样的图形吗
(5/543)
fulin
2010-12-28
2011-01-12 19:09:57
by
锐利的碎片
[
其他
]
【求助】关于化学键级与离子性的计算
(1/672)
liuyusuc
2011-01-06
2011-01-12 15:55:12
by
liuyusuc
[
其他
]
投票:
【其他】第一性原理版块需要女版主吗?[活动结束]
(40/2068)
cenwanglai
2010-11-26
2011-01-12 15:48:34
by
hbcsucy
[
热点前沿
]
【求助】请问一个DFT的基础问题
(0/244)
zsjan
2011-01-12
2011-01-12 15:20:27
by
zsjan
[
Wien2k&
]
【求助】关于画态密度遇到的问题??
(1/523)
hanyanli0475
2011-01-11
2011-01-12 13:17:17
by
anin
[
MS
]
【求助】如何用Dmol3计算金属表面能??
(0/362)
clszxh02
2011-01-12
2011-01-12 13:12:16
by
clszxh02
[
Vasp&Me
]
【求助】OUTCAR中有关K点内容的理解
(4/1173)
ustbwgs
2011-01-10
2011-01-12 11:11:08
by
yzhang2010
[
MS
]
【求助】计算小分子表面吸附问题!谢谢
(6/1007)
jdy19862002
2011-01-04
2011-01-12 09:46:39
by
xfy0423
[
Vasp&Me
]
【求助】VASP计算结构处理工具
(3/696)
enola
2011-01-09
2011-01-12 08:50:29
by
enola
[
MS
]
【求助】频率谱是如何光滑的?
(0/190)
hhuwanghui
2011-01-11
2011-01-11 21:52:01
by
hhuwanghui
[
其他
]
【求助】fedora 14安装icc打不上patch
(2/251)
改王之王
2011-01-11
2011-01-11 18:08:57
by
改王之王
[
MS
]
【求助】Dmol K-piont 设置问题
(8/573)
amywj
2010-12-30
2011-01-11 17:18:20
by
fangyuan5687
[
MS
]
【求助】求助
(1/220)
convenient
2011-01-11
2011-01-11 11:48:57
by
xianggui7895
[
Vasp&Me
]
【其他】vasp5.2 group name
(1/245)
hlshi
2011-01-11
2011-01-11 09:47:45
by
hlshi
[
MS
]
【求助】MS缺陷模拟
(1/359)
bingxing
2011-01-10
2011-01-11 09:23:33
by
zd777
[
QE(Pwsc
]
【求助】CG style diagonalization ERROR,输入,输出文件,及错误如下
(0/760)
minmin_0082003
2011-01-11
2011-01-11 09:21:25
by
minmin_0082003
[
MS
]
【求助】热力学数据分析
(2/738)
材料小宝宝
2010-12-31
2011-01-11 09:09:08
by
材料小宝宝
[
MS
]
【求助】castep 建模
(7/1544)
哭泣的luotuo
2010-12-28
2011-01-11 09:00:26
by
薛金祥
[
MS
]
【求助】gamma al2o3 建模时遇到困惑 帮帮我
(2/418)
cuimingshan
2011-01-10
2011-01-11 08:22:55
by
cuimingshan
[
MS
]
【求助】smearing
(1/3150)
number1xu
2011-01-10
2011-01-10 22:14:24
by
frank_zhan
[
Abinit
]
【求助】请问Occupation matrix for correlated orbitals该如何理解
(0/420)
Local_Spin
2011-01-10
2011-01-10 20:06:54
by
Local_Spin
[
Vasp&Me
]
【求助】关于电子自洽
(3/1266)
lgxyz
2011-01-07
2011-01-10 20:04:40
by
sunyang1988
[
MS
]
【求助】CASTEP结构优化
(0/243)
akun22951
2011-01-10
2011-01-10 19:52:35
by
akun22951
[
Siesta&
]
【求助】siesta中怎样通过施加应变得到应力??
(2/448)
miaozhang
2011-01-10
2011-01-10 19:45:41
by
shxincui518
[
Vasp&Me
]
【求助】什么是fixed-spin-moment calculations(FSM)?可分析什么?VASP怎么做?
(5/942)
zhjh888888
2011-01-08
2011-01-10 19:31:53
by
zhjh888888
[
MS
]
[关贴]
【原创】哪位仁兄做过gamma-al2o3,能否交流交流?
(评阅-2)
(0/360)
cuimingshan
2011-01-10
2011-01-10 16:51:03
by
cuimingshan
[
MS
]
【求助】计算AFM的半导体时参数怎么设置?
(0/258)
gougou531
2011-01-10
2011-01-10 15:23:56
by
gougou531
[
MS
]
【求助】在用LDA+U计算性质时出现错误
(0/292)
gougou531
2011-01-10
2011-01-10 15:06:46
by
gougou531
[
Vasp&Me
]
【求助】怎样计算表面能???
(0/340)
kmw.8668
2011-01-10
2011-01-10 13:14:23
by
kmw.8668
12793
92/128
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