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热点
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售SCI文章,我:8O5.5.1.O.54,科目齐全,可+急
6F5UbRU2I5hL
2026-09-16
刚刚
[
MS
]
[关贴]
【求助】审稿人的这两个问题怎么回答
(2/891)
Julie9563
2011-01-23
2011-01-23 21:54:37
by
smilehhm
[
MS
]
【求助】castep计算应力应变曲线结果文件中的两个stress tensor
(5/3899)
wanglianli136
2010-01-06
2011-01-23 21:42:47
by
25351048
[
版务
]
[关贴]
【其他】二零一一年一月份版主值日报道帖
(
1
2
3
)
(评阅+3)
(26/1348)
zzy870720z
2011-01-01
2011-01-23 20:46:39
by
mazuju028
[
Vasp&Me
]
【求助】atomeye软件谁有呢
(1/436)
ustbwgs
2011-01-22
2011-01-23 20:22:58
by
y1ding
[
Vasp&Me
]
【求助】K点设置问题
(3/774)
taishasa
2011-01-22
2011-01-23 17:46:39
by
taishasa
[
Vasp&Me
]
【求助】计算带结构
(3/519)
xx2008
2011-01-21
2011-01-23 15:02:42
by
qiqi2926
[
Siesta&
]
[关贴]
【求助】siesta的安装请教
(0/290)
meimeinn
2011-01-23
2011-01-23 11:53:28
by
meimeinn
[
Vasp&Me
]
【求助】结构优化与静态计算的INCAR 的参数设置
(6/3745)
xx2008
2011-01-19
2011-01-23 08:45:39
by
songdewang
[
其他
]
【求助成功】求文献一枚。。。http://pubs.acs.org/doi/pdfplus/10.1021/jz100418p
(1/512)
qiqi2926
2011-01-22
2011-01-22 23:35:50
by
sunyang1988
[
Vasp&Me
]
【求助】谢谢
(1/255)
xx2008
2011-01-20
2011-01-22 16:47:06
by
4010808
[
MS
]
【求助】怎样找castep结果中的原子位置
(0/347)
随心意
2011-01-22
2011-01-22 15:12:19
by
随心意
[
MS
]
【求助】如何设置网络回环啊
(15/2946)
水之源
2011-01-18
2011-01-22 14:07:54
by
lbambool
[
MS
]
【求助】castep 搜索过渡态成功后,怎样确认这个过渡态是正确的?
(6/3000)
jdy19862002
2010-12-31
2011-01-22 10:33:21
by
jdy19862002
[
其他
]
【求助】稀土元素光谱计算方法
(5/2975)
jsheng5059
2011-01-19
2011-01-21 18:45:30
by
jsheng5059
[
MS
]
【求助】DMOL优化构型
(0/268)
xiaoboy185
2011-01-21
2011-01-21 16:53:33
by
xiaoboy185
[
Vasp&Me
]
【求助】求助如何用vasp算应变和应力的关系
(2/2154)
hiyangyue
2011-01-20
2011-01-21 16:08:53
by
虾米学习
[
MS
]
【求助】spin density
(2/639)
dlthl
2011-01-11
2011-01-20 20:58:30
by
goldenfisher
[
QE(Pwsc
]
【求助】生成赝式时出现“jjs wrong” 输入文件如下
(7/1521)
minmin_0082003
2011-01-14
2011-01-20 20:56:37
by
goldenfisher
[
MS
]
【求助】castep 光学性质计算
(
1
2
)
(18/2738)
spur
2011-01-10
2011-01-20 19:00:12
by
awmc2008
[
MS
]
【其他】MS打开cif文件
(1/1965)
myyeah123
2011-01-20
2011-01-20 18:39:45
by
xianggui7895
[
MS
]
【求助】错误提示
(1/592)
zhenfeili
2011-01-20
2011-01-20 13:10:23
by
zzy870720z
[
MS
]
【求助】物理吸附的态密度图
(5/2306)
liujie5631
2011-01-19
2011-01-20 10:51:18
by
hakuna
[
Vasp&Me
]
【求助完毕】六方晶格下O2电荷密度为什么严重小?
(3/935)
cenwanglai
2011-01-18
2011-01-19 19:00:48
by
bingmou
[
其他
]
【求助】实验和理论结合的文献
(1/379)
qkzh3091
2011-01-19
2011-01-19 18:54:48
by
志大才疏
[
Siesta&
]
【求助】哪位有siesta-3.0-rc2呀?
(8/1925)
小木虫于
2011-01-18
2011-01-19 13:43:44
by
zhangguangping
[
MS
]
【求助】银团簇结构用MS分析
(0/450)
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
(1/478)
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?
(8/2442)
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?
(1/307)
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
(6/1400)
hanyanli0475
2011-01-04
2011-01-18 22:04:59
by
lifang2009
[
QE(Pwsc
]
【求助】dos脚本求助
(5/1135)
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!
(3/981)
luckyheizi
2011-01-17
2011-01-18 20:25:07
by
zhangguangping
[
MS
]
【求助】求助 MS 原子占位问题
(6/1820)
dingwei8108
2011-01-14
2011-01-18 20:05:49
by
dingwei8108
[
MS
]
【讨论】关于缺陷形成能
(5/2122)
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
(5/907)
lan徉yang
2011-01-16
2011-01-18 12:38:23
by
anin
[
MS
]
【求助】磁性计算
(3/689)
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)
(4/1137)
mjjwhs
2010-09-07
2011-01-18 11:08:57
by
amynihao
[
MS
]
【求助成功】RDF
(5/1382)
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?
(0/419)
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??
(0/237)
clszxh02
2011-01-17
2011-01-17 23:45:06
by
clszxh02
[
MS
]
【求助】关于cell amorphous
(0/343)
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)?
(0/1646)
tonytony823
2011-01-17
2011-01-17 16:36:40
by
tonytony823
[
MS
]
【求助】castep问题
(5/1281)
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
(5/547)
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
(5/858)
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
)
(14/1671)
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
(1/485)
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?
(1/375)
yellowstar
2011-01-16
2011-01-16 19:37:05
by
zzy870720z
[
Vasp&Me
]
【求助】有关POSCAR的问题!
(9/1411)
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!
(0/627)
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
(2/531)
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)
(4/2500)
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
)
(11/2342)
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)
(10/2307)
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
)
(10/2275)
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
(7/548)
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
(4/928)
oxox6085
2011-01-11
2011-01-16 01:01:26
by
oxox6085
[
MS
]
【求助】MS一断网计算就出错。。。
(7/1168)
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?
(4/2469)
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
(0/426)
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
(4/852)
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?
(4/1810)
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?
(2/562)
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
(0/433)
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
)
(10/3377)
lyntea
2011-01-14
2011-01-15 10:39:21
by
blacksky00
[
Siesta&
]
【求助】关于atk收敛问题
(4/1320)
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
(3/2058)
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?
(6/1960)
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)
(85/2526)
夏小悦
2010-12-27
2011-01-14 22:38:33
by
tantan2010
[
MS
]
【求助】求助
(4/428)
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]
(0/230)
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
(2/636)
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
)
(10/1177)
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
(7/2129)
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
(0/1413)
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)
(0/457)
328756249
2011-01-14
2011-01-14 11:04:31
by
328756249
[
其他
]
【求助】xrysden不能用键盘输入
(4/958)
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
(18/3570)
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
(0/594)
zhenfeili
2011-01-14
2011-01-14 09:37:24
by
zhenfeili
[
其他
]
【求助】请指教:LMTO计算
(2/632)
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
(6/1166)
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
(4/1020)
mk1599
2011-01-09
2011-01-13 21:45:56
by
zd777
[
热点前沿
]
[关贴]
【求助】异质结
(0/299)
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
(0/341)
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。
(0/265)
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
(5/1404)
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
(0/595)
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)
(2/567)
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
(6/1487)
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?
(2/1041)
kuailedandan
2011-01-12
2011-01-13 12:28:25
by
xianggui7895
[
Abinit
]
【求助】请教 4x4x6 Monkhorst-Pack grid
(3/1454)
woshiqiube
2011-01-04
2011-01-13 11:48:50
by
yy08
[
MS
]
【求助】MS活性炭可以建模吗?
(1/832)
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
(2/436)
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
(0/598)
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
(1/592)
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
(0/400)
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
(5/770)
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
(1/745)
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]
(40/2980)
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
(0/328)
zsjan
2011-01-12
2011-01-12 15:20:27
by
zsjan
12818
92/129
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