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第一性原理
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热点
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售SCI一区文章,我:8.O.55.1.O.54,科目齐全,可伽急
1uaZt2kAZj2S
2026-10-31
刚刚
[
其他
]
怎么学习第一性原理
(0/718)
ruoshuang
2011-06-08
2011-06-08 15:22:30
by
ruoshuang
[
Vasp&Me
]
计算功函时,如何解决超胞大小对于费米能级的影响?
(0/547)
first_yg
2011-06-08
2011-06-08 09:59:42
by
first_yg
[
MS
]
【求助】关于表面吸附模拟中温度设定的问题
(金币≥50)
(2/79)
jdlongbing
2010-04-23
2011-06-07 15:34:25
by
houfeifan
[
热点前沿
]
关于VASP自选耦合态密度的计算
(0/457)
beyondstar
2011-06-07
2011-06-07 11:41:37
by
beyondstar
[
Abinit
]
【求助】关于Born effective charge的问题
(3/1761)
yy08
2010-10-31
2011-06-06 00:47:40
by
iamikaruk
[
Vasp&Me
]
【求助】vasp做表面结构
(
1
2
)
(11/2264)
chiqiong
2010-09-15
2011-06-04 09:07:12
by
bnliu
[
MS
]
[关贴]
模拟
(1/461)
朱雪婷
2011-06-03
2011-06-03 21:21:31
by
wzbhit
[
MS
]
哪个老板单独买了castep呢,有吗?
(金币≥1)
(6/125)
zsl_321123
2011-06-02
2011-06-03 13:31:26
by
njuswj
[
MS
]
castep 建模的掺杂问题
(
1
2
)
(11/2589)
mk1599
2011-04-22
2011-06-02 15:50:34
by
dalongmao
[
MS
]
关于potential energy和migtion energy
(1/815)
wwgaochao
2011-06-02
2011-06-02 12:41:45
by
?@?笑笑
[
MS
]
【求助】castep计算出错,spin-polarized
(2/1223)
seek269
2010-12-11
2011-06-02 11:22:29
by
seek269
[
MS
]
关于掺杂
(5/967)
460104898
2011-05-30
2011-06-02 10:32:37
by
x163_yu
[
MS
]
【求助】这是什么问题啊?怎么解决?
(7/1039)
cailugang
2010-12-03
2011-06-02 09:31:05
by
fengya0785
[
MS
]
【求助】MS5计算多次失败
(6/1238)
zzjzjnb
2010-11-28
2011-06-01 20:41:55
by
lixiao85
[
热点前沿
]
能量低就意味着相变一定发生吗?
(6/1500)
babaleo
2011-05-30
2011-06-01 16:51:42
by
dxcharlary
[
MS
]
【求助】表面悬挂键问题
(5/3038)
shelay
2011-04-14
2011-06-01 16:19:40
by
reddyzyy
[
MS
]
【求助】能带结构 态密度图 电荷结构图以及光学性质分析
(
1
2
)
(18/3480)
x163_yu
2011-04-11
2011-06-01 13:30:04
by
小草阳
[
MS
]
【求助】用castep如何画出计算静电势分布
(11/3992)
yaodu
2011-04-07
2011-06-01 11:22:50
by
dujunhui
[
版务
]
[关贴]
二零一一年五月份版主值日报道帖
(
1
2
3
4
)
(评阅+5)
(金币≥65535)
(36/101)
youzhizhe
2011-05-01
2011-05-31 18:57:53
by
ellsaking
[
Vasp&Me
]
VASP的计算结果,都有哪些处理工具啊?
(7/2346)
dyc_2008
2011-05-24
2011-05-31 17:39:32
by
enola
[
其他
]
多因素实验设计 求教
(1/804)
songzi1030
2011-05-30
2011-05-31 16:52:32
by
枫菱飘落
[
其他
]
turbomole能算晶体的能带和态密度吗?
(0/454)
scq123
2011-05-31
2011-05-31 16:38:41
by
scq123
[
MS
]
收敛完成后,怎样判断其结果是合理的?
(6/1002)
Tea_Candy
2011-05-27
2011-05-31 16:32:39
by
Tea_Candy
[
MS
]
【求助】关于DMOL中温度的设定问题
(2/782)
hyliu0618
2009-10-07
2011-05-31 12:32:34
by
yasistar
[
MS
]
【求助】MS5.0计算时需要联网吗
(5/1420)
飘在空中的雨
2011-04-05
2011-05-31 10:28:53
by
zzy870720z
[
MS
]
有人做过MS的castep模块计算对内存的需求测试么
(0/587)
chenweiguang
2011-05-31
2011-05-31 10:00:22
by
chenweiguang
[
MS
]
【求助】Castep计算结果完成后,MS就打不开了
(7/1794)
lhjms
2010-05-29
2011-05-30 20:52:47
by
mingflower
[
Vasp&Me
]
讨论下轨道上电荷计算问题
(0/301)
hakuna
2011-05-30
2011-05-30 18:28:25
by
hakuna
[
MS
]
关于碳纳米管振动态密度分析问题
(3/1397)
wdliwei
2011-05-23
2011-05-30 16:28:43
by
xiamg
[
Abinit
]
改进嵌入原子法-Modified Embedded Atom Method
(3/1286)
haode22
2011-05-29
2011-05-30 14:43:36
by
jsheng5059
[
Vasp&Me
]
半导体带隙
(9/2108)
tider
2011-05-26
2011-05-29 17:34:39
by
tider
[
Vasp&Me
]
【求助】关于费米能级
(13/4999)
solarman
2011-05-27
2011-05-28 18:26:15
by
tider
[
Vasp&Me
]
【求助】vasp里如何进行frozen phonon计算(在下初学者)
(2/650)
fliablepig
2011-01-08
2011-05-28 18:01:44
by
zhang668
[
MS
]
【求助】关于优化时对称性是否加入的问题 能量的选择问题 赝势的选择问题
(5/2232)
随心意
2010-12-01
2011-05-28 13:24:01
by
贺仪
[
其他
]
【求助成功】收敛测试成功后计算的结果与实验的差值大吗?
(2/640)
lzl8181
2011-02-19
2011-05-28 11:40:17
by
donggaomin
[
其他
]
pressure derivative and the logarithmic derivatives of the total magnetic moment
(0/357)
weixp2008
2011-05-27
2011-05-27 00:44:58
by
weixp2008
[
Vasp&Me
]
关于吸附分子解离
(5/1739)
kmw.8668
2011-05-22
2011-05-26 22:37:47
by
goldenfisher
[
Vasp&Me
]
【求助】有牛人做的vaspstudio,给的链接下不了,哪位虫友能再给传一份?
(8/1487)
lugang911
2010-05-30
2011-05-26 20:22:26
by
贺仪
[
MS
]
CASTEP进行布居分析时遇到的问题
(3/2326)
qiudong1009
2011-05-09
2011-05-26 17:12:18
by
liuhongge1
[
其他
]
【求助】关于In2O3的氧空位坐标的问题
(9/2343)
duanyan
2010-06-23
2011-05-26 17:07:34
by
duanyan
[
MS
]
想用MS 画介孔结构的充放电图
(1/281)
依菲儿
2011-05-25
2011-05-26 14:24:42
by
依菲儿
[
其他
]
量子输运理论和纳米电子学模拟国际研讨会,暨第一届量子输运模拟讲习班【可以注册了】
(
1
2
)
(评阅+5)
(13/3937)
zhangguangping
2011-04-18
2011-05-26 09:17:29
by
风萧萧栖
[
Vasp&Me
]
能量
(3/666)
kmw.8668
2011-05-24
2011-05-25 18:56:55
by
kmw.8668
[
Siesta&
]
在计算输运时显示电极的费米能为0,这似乎有点不正常
(0/384)
隆长江
2011-05-25
2011-05-25 17:13:30
by
隆长江
[
MS
]
【求助】In2O3
(6/774)
yueya9113
2010-05-26
2011-05-25 17:05:18
by
chuyong
[
MS
]
看不懂Dmol的输出文件,大虾指导一下!
(0/402)
Janboma
2011-05-25
2011-05-25 00:54:07
by
Janboma
[
MS
]
castep中的参数"use line search"和“convergence window”是什么意思?
(0/1104)
Janboma
2011-05-25
2011-05-25 00:46:55
by
Janboma
[
Vasp&Me
]
【求助】vasp算的键能与气相的不一样
(1/559)
huangyc
2011-03-24
2011-05-24 20:20:50
by
zsjan
[
MS
]
【求助】discover模拟复合材料表面相互作用需要分析哪些
(6/1807)
TengKer
2010-06-04
2011-05-24 20:15:03
by
franch
[
MS
]
【求助】表面氧空位设置及吸附氧气分子解离问题
(3/3649)
houfeifan
2010-10-04
2011-05-24 20:07:55
by
franch
[
MS
]
[关贴]
【求助】如何建立(TiO2)46 cluster 结构模型
(0/390)
tandz
2010-06-15
2011-05-24 20:00:45
by
tandz
[
MS
]
ms55计算结果与ms5的不同?
(11/1318)
Janboma
2011-05-23
2011-05-24 17:24:06
by
wzbhit
[
Vasp&Me
]
【求助】VASP中的GW方法能计算能带吗?
(5/1817)
jsheng5059
2011-03-03
2011-05-24 11:51:41
by
liuhuimeiwoo
[
Vasp&Me
]
【求助】关于能带结构的GW修正 VASP
(2/868)
dfli1980
2010-07-12
2011-05-24 10:36:30
by
yshl7237
[
Siesta&
]
【求助】关于态密度DOS的图形问题?
(
1
2
)
(11/2368)
DYZ2009
2010-08-25
2011-05-24 10:23:21
by
fengshiquan
[
Siesta&
]
【求助】Transmission Coefficients
(
1
2
)
(11/1930)
晶晶5937
2010-09-03
2011-05-24 08:47:16
by
panjinbo87
[
热点前沿
]
【求助】pi-pi stacking DFT
(4/1024)
yqzhang6518
2010-11-08
2011-05-24 08:27:43
by
yqzhang6518
[
热点前沿
]
【求助】合金团簇的遗传算法修改
(4/1300)
mmily418
2010-11-16
2011-05-24 05:53:30
by
cavediger
[
MS
]
【求助完毕】如何将MS的xtd结果文件中一系列的结构参数取出?
(9/2780)
gongxd325
2010-03-31
2011-05-24 01:14:32
by
babaleo
[
Vasp&Me
]
有关VASP计算费米面的问题
(0/768)
chanlar
2011-05-23
2011-05-23 22:39:07
by
chanlar
[
Vasp&Me
]
【求助结束】结构优化很离奇,请问可能是什么原因?--初始构型不合理
(18/3932)
缺心眼桌
2011-03-28
2011-05-23 16:11:33
by
缺心眼桌
[
MS
]
【求助】求助Tetragonal CuO的结构参数
(8/878)
gougou531
2010-12-15
2011-05-23 15:26:12
by
贺仪
[
Vasp&Me
]
rebuild_p4vasp for windows install.rar
(评阅+1)
(2/1356)
oyljw
2011-05-18
2011-05-23 14:58:40
by
cavediger
[
MS
]
【求助】各位大侠请问打算做第一原理计算,服务器配置情况及价格,越详细越好!谢谢!
(3/1116)
chllee
2011-03-12
2011-05-23 10:27:00
by
zxrhuanan
[
热点前沿
]
谁有MS里面物质的晶体结构模型
(3/829)
liujie1003
2011-05-22
2011-05-23 08:35:12
by
zzy870720z
[
MS
]
【求助】剪刀算符的运用于gga
(9/2582)
longwangye
2011-03-08
2011-05-22 20:50:39
by
stractor
[
Vasp&Me
]
虚频对应的坐标
(2/755)
wanglei200
2011-05-22
2011-05-22 14:52:16
by
cavediger
[
其他
]
【求助】CSD中一晶体原子位置
(3/526)
lzl8181
2010-08-24
2011-05-22 14:16:14
by
349158489
[
Vasp&Me
]
关于俩物质的结构
(5/1345)
kmw.8668
2011-05-20
2011-05-22 10:05:40
by
hh19850402
[
MS
]
【求助】CASTEP怎样进行固定自旋计算?
(5/1113)
currentyoungman
2011-04-04
2011-05-21 22:29:17
by
currentyoungman
[
Vasp&Me
]
【求助】表面体系DOS结果粗糙
(
1
2
)
(11/1876)
nkleof
2010-08-05
2011-05-20 16:19:29
by
nkleof
[
MS
]
【求助】MS安装出错
(5/1057)
xk6891
2011-02-19
2011-05-20 13:23:53
by
xk6891
[
Vasp&Me
]
声子谱和声子能带
(2/1646)
wanglei200
2011-05-19
2011-05-20 12:39:44
by
enola
[
MS
]
castep energy cutoff的设置
(2/1190)
scq123
2011-05-19
2011-05-20 11:37:04
by
scq123
[
MS
]
【求助】CASTEP 错误
(
1
2
)
(12/2731)
sheskybird
2010-09-18
2011-05-20 10:06:53
by
hecking
[
MS
]
【求助】CASTEP计算磁性,有警告。什么意思?
(7/2129)
wh_xy
2010-12-29
2011-05-19 23:15:15
by
songbone
[
Siesta&
]
ATK计算的结果,是在XYZ坐标下吗
(1/1348)
328756249
2011-05-16
2011-05-19 20:20:25
by
minshiyi
[
MS
]
【求助成功】MS5.0安装问题求指教。
(8/1387)
newdings
2011-01-16
2011-05-19 19:57:28
by
flyingphoenix
[
热点前沿
]
由计算软件的出能带图的解释
(
1
2
)
(13/2464)
贺仪
2011-04-24
2011-05-19 18:26:56
by
贺仪
[
其他
]
【求助】高分子材料专业模拟软件求助
(1ST强帖+1)
(3/1251)
zhu_meng
2010-12-11
2011-05-19 08:26:15
by
xingshili
[
MS
]
【求助】掺杂碳管的总能量比纯碳管的高,是不是不可以掺杂?
(5/961)
zhanglx8632
2011-03-03
2011-05-19 02:49:43
by
study163
[
Vasp&Me
]
参杂原子占位与系统性能探讨
(1/532)
拓海1627
2011-05-16
2011-05-18 23:38:58
by
拓海1627
[
其他
]
弱弱问一个磁性方面的问题
(1ST强帖+1)
(4/1602)
q68
2011-05-18
2011-05-18 22:19:33
by
identation
[
QE(Pwsc
]
【求助】如何画一定能量范围内的电荷密度
(3/1541)
skyscorpioa
2011-03-19
2011-05-18 20:51:40
by
dereknash
[
Vasp&Me
]
【求助】vasp计算光学性质没出现EPS和JDOS
(2/1001)
dingfengbo
2010-10-13
2011-05-18 08:48:01
by
liliangfang
[
热点前沿
]
【原创】超硬材料设计理论方法邀请文章
(
1
2
)
(17/2465)
ylli
2010-11-30
2011-05-17 22:04:12
by
liuziran
[
热点前沿
]
【求助】求助关于采用第一性原理计算晶面电荷密度的文章
(4/1633)
无名战士
2011-01-04
2011-05-17 21:22:39
by
goldenfisher
[
Vasp&Me
]
【求助】vasp运行出错
(6/3573)
fengshiquan
2011-04-15
2011-05-17 19:48:19
by
llg1987
[
Vasp&Me
]
怎么在vasp中编译NEB?
(金币≥1)
(4/93)
lsh1986914
2011-05-16
2011-05-17 11:20:24
by
lsh1986914
[
MS
]
优化过程出现严重的震荡
(3/847)
qiudong1009
2011-05-16
2011-05-17 10:58:23
by
尹珺加油
[
Abinit
]
ABINIT 官网上提供的Windows版本和Linux版本
(0/835)
lei0819
2011-05-17
2011-05-17 10:38:12
by
lei0819
[
MS
]
问一个关于dmol计算PDOS的问题。
(4/1040)
deadbook
2011-04-19
2011-05-17 10:35:25
by
deadbook
[
Vasp&Me
]
用vasp计算能带结构时报错
(5/2588)
fly_elephan
2011-05-13
2011-05-17 10:13:23
by
fly_elephan
[
Vasp&Me
]
关于石墨烯的赝势
(2/1215)
fly_elephan
2011-05-16
2011-05-16 16:02:35
by
fly_elephan
[
Siesta&
]
【求助】transiesta和tbtrans中的电压有什么不同
(5/2249)
xmc212
2010-08-18
2011-05-16 15:22:51
by
zhangguangping
[
其他
]
版主实习转正通过,散金币200。希望以后大家多讨论。。。。。
(
1
2
3
4
5
)
(219/11448)
zsl_321123
2011-05-12
2011-05-16 13:35:52
by
hanpeng972
[
Siesta&
]
【求助】SIESTA 中ATOM生成赝势测试后如何看赝势的好坏
(4/2013)
伐木工
2011-03-08
2011-05-16 12:46:05
by
minmin_0082003
[
MS
]
MS计算时无计算栏
(3/620)
kuner
2011-05-15
2011-05-15 22:45:49
by
yaodu
12824
79/129
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