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售SCI一区T0P文章,我:8.O.55.1.O54,科目全,可伽急
1uaZt2kAZj2S
2026-10-31
刚刚
[
Vasp&Me
]
【求助】差分电荷密度如何画?
(3/1269)
020080730
2010-06-01
2011-08-31 07:32:16
by
bird007
[
Vasp&Me
]
【求助】求证晶格常数的优化
(
1
2
)
(15/3639)
lugang911
2010-06-21
2011-08-31 07:31:51
by
bird007
[
Vasp&Me
]
【求助】请教利用VASP如何计算某种结构的ZPE
(6/2478)
tssunrise
2010-07-07
2011-08-31 07:27:57
by
bird007
[
其他
]
【公告】第一性原理版EPI发放实施细则
(
1
2
)
(评阅+5)
(14/6856)
youzhizhe
2011-04-18
2011-08-30 20:37:11
by
银笛书生
[
版务
]
[关贴]
2011年上半年第一性原理版块专家顾问工资发放
(评阅+10)
(4/1105)
youzhizhe
2011-06-20
2011-08-30 20:36:57
by
youzhizhe
[
其他
]
[关贴]
【讨论】版内恶意灌水的标准
(评阅+5)
(8/1439)
youzhizhe
2011-07-26
2011-08-30 20:36:05
by
youzhizhe
[
版务
]
【版主讨论】版主管理的几点注意事项
(2/637)
youzhizhe
2011-08-20
2011-08-30 20:36:00
by
youzhizhe
[
版务
]
[关贴]
【版务】版主暑假休息时间统计
(评阅+5)
(6/1014)
youzhizhe
2011-07-18
2011-08-30 20:35:53
by
youzhizhe
[
MS
]
[关贴]
低成本硅溶胶型内墙涂料的研制
(0/245)
fuelcell68
2011-08-30
2011-08-30 15:26:22
by
fuelcell68
[
MS
]
删除MS5.5,装了现在的MS5.0,my computer test失败,请各位高手相救
(1/396)
fangwangzz
2011-08-29
2011-08-30 12:27:27
by
zzy870720z
[
MS
]
converting to higher synnetry will significantly ......
(1/1456)
飘在空中的雨
2011-08-29
2011-08-30 12:01:54
by
zzy870720z
[
MS
]
请问大家Cij都是在哪里找到的?
(1/939)
iamkz
2011-08-29
2011-08-29 17:00:24
by
贺仪
[
Vasp&Me
]
体系总能量与结构
(2/1324)
enola
2011-06-10
2011-08-29 11:02:49
by
s20080718
[
MS
]
【求助】Castep模块的LDA计算中pressure是用什么algorithm加上的
(5/1058)
ly958
2011-04-08
2011-08-29 11:00:51
by
哥是传说
[
MS
]
castep 计算设置!
(6/1836)
zhengjifine
2011-08-21
2011-08-29 10:39:00
by
哥是传说
[
Vasp&Me
]
【求助】关于K点测试
(
1
2
)
(13/1767)
lgxyz
2010-11-18
2011-08-28 21:40:36
by
dingniu2
[
版务
]
[关贴]
二零一一年八月份版主值日报到帖
(
1
2
)
(评阅+5)
(18/1535)
gzqdyouxia
2011-08-04
2011-08-28 15:54:00
by
mazuju028
[
热点前沿
]
【原创】关于双钙钛矿磁性材料每f.u.交换配位数是6的说明
(评阅+3)
(1/1047)
identation
2011-04-08
2011-08-27 11:27:39
by
kgdu
[
Vasp&Me
]
【求助】能带结构的计算的求助
(
1
2
)
(10/3237)
tsy3602
2010-04-15
2011-08-27 10:16:34
by
韩D小希
[
MS
]
castep计算得到的PDOS
(2/558)
学员R4ywV3
2011-08-26
2011-08-26 14:33:53
by
zdsk
[
MS
]
[color=Yellow]【求助】如何确定晶格大小[/color]
(4/1213)
萱月琪琪
2011-04-10
2011-08-26 10:59:28
by
萱月琪琪
[
MS
]
Castep 里面 Find Symmetry怎么用
(3/2089)
aa644387857
2011-08-24
2011-08-25 17:33:34
by
aa644387857
[
MS
]
算过渡金属的单原子能量
(7/2449)
slogger
2011-07-17
2011-08-25 16:50:44
by
slogger
[
Vasp&Me
]
【求助】关于VASP 加电场的问题(送金币)
(4/1810)
gjh123
2010-11-10
2011-08-25 14:49:32
by
gjh123
[
MS
]
【求助】gaussian 收敛
(2/510)
mountwar
2011-03-21
2011-08-24 17:21:57
by
ellemiu
[
MS
]
【求助】计算两种相的界面
(3/588)
wanders
2011-03-18
2011-08-24 10:35:12
by
hh19850402
[
Vasp&Me
]
NEB寻找过渡态,OSZICAR文件中输出能量差异
(3/931)
tfl03
2011-08-16
2011-08-23 20:37:24
by
fengangelo
[
MS
]
【求助】费米面
(3/1628)
liangping3881
2010-10-09
2011-08-23 19:10:14
by
humeng0811
[
MS
]
【求助】求spin-unstricted 解析
(2/1179)
guohui_Hao
2010-12-11
2011-08-23 18:44:59
by
重楼寻相思
[
MS
]
【求助】Dmol3进行全电子计算ZnO掺杂
(3/986)
xf8349756
2011-03-11
2011-08-23 12:13:03
by
frank_zhan
[
MS
]
【分享】能带分析来看金属、半导体还是绝缘体
(评阅+1)
(7/3241)
guolianshun
2010-09-25
2011-08-22 15:58:53
by
tider
[
MS
]
castep的energy cutoff设置能否改变运算中使用的内存大小
(3/2350)
scq123
2011-05-19
2011-08-22 09:25:16
by
gaojunfeng83
[
Abinit
]
分享一篇文章 MIT G. Ceder Thermodynamics of LixTiO2 from first principles
(3/784)
wienelxy001
2011-08-14
2011-08-21 18:07:56
by
glcaihong
[
MS
]
聚合物模拟
(0/261)
zhangzhiga
2011-08-21
2011-08-21 13:31:35
by
zhangzhiga
[
Siesta&
]
[用于构建在ATK中构建双探针体系]小工具
(3/915)
fan159
2011-08-06
2011-08-20 21:20:56
by
guoyc
[
热点前沿
]
自旋体系的声子计算应该用什么软件呢?
(5/2392)
identation
2011-07-03
2011-08-20 21:09:18
by
sg18408926
[
Abinit
]
Abinit的GPU加速
(评阅+2)
(5/1255)
zjuer
2011-07-01
2011-08-20 14:38:34
by
vv_china
[
MS
]
Spin(har)是代表什么?
(3/1079)
zdsk
2011-08-18
2011-08-19 14:21:11
by
zdsk
[
MS
]
DPD模拟微相半径如何求呢
(0/247)
466902981
2011-08-18
2011-08-18 17:25:17
by
466902981
[
MS
]
【求助】现在大半径碳纳米管的掺杂 建立超胞要计算多少个原子
(5/955)
zhanglx8632
2011-04-10
2011-08-18 16:11:26
by
mengnan0501
[
热点前沿
]
谁了解orbital-free density functional theory?
(1/348)
ikea1984
2011-08-18
2011-08-18 12:51:06
by
goldenfisher
[
MS
]
大家建立晶胞是直接导入MS自带的,还是自己手工建立?
(2/607)
飘在空中的雨
2011-08-17
2011-08-17 21:50:26
by
飘在空中的雨
[
Vasp&Me
]
VASP是不是可以设置OUTCAR的输出信息的详细程度
(8/1857)
vodka
2011-08-16
2011-08-17 09:30:59
by
liuchunlin
[
其他
]
第一性原理就业前景
(5/1770)
胡同学
2011-08-13
2011-08-17 07:03:18
by
shengxiaohong
[
MS
]
吸附和负载是一样的吗?
(1/974)
飘在空中的雨
2011-08-15
2011-08-16 23:11:33
by
feass2
[
MS
]
如何采用第一性原理计算H原子在Cr2O3晶体表面的吸附和在晶体中的扩散
(7/2704)
yqhkevin
2011-08-09
2011-08-16 10:30:34
by
yqhkevin
[
MS
]
【求助】关于过渡态和热力学性质
(4/1295)
emma82
2010-07-15
2011-08-15 19:31:59
by
uuv2010
[
其他
]
【求助】第一性原理模拟居里温度
(6/1995)
weixp2008
2010-10-09
2011-08-14 10:51:43
by
zdsk
[
MS
]
MS-CASTEP-计算总时间
(1/286)
zjj760120
2011-08-10
2011-08-12 19:58:06
by
zdsk
[
Siesta&
]
【求助】Smesr参数
(1/467)
wangrenni
2010-04-22
2011-08-11 09:27:36
by
identation
[
MS
]
【求助】关于MS计算得到的总能问题
(5/1032)
llg1987
2011-04-13
2011-08-10 15:50:11
by
zdsk
[
MS
]
【求助】(energies not corrected for finite basis set) ??
(15/3812)
muzi1984
2011-03-08
2011-08-10 15:49:02
by
zdsk
[
Siesta&
]
关于windows系统中,VNL右侧main windows的设置问题
(0/402)
zrunnerup
2011-08-10
2011-08-10 11:22:43
by
zrunnerup
[
其他
]
only one paper will earn you NATURE AND SCIENCE
(2/583)
cavediger
2011-07-13
2011-08-10 10:48:43
by
cqufgd
[
MS
]
关于CASTEP的几何优化的两个疑惑。希望大家一起讨论讨论
(6/2754)
Tea_Candy
2011-08-07
2011-08-10 10:43:03
by
dxcharlary
[
Abinit
]
静态static与t=0,p=0
(0/312)
yy08
2011-08-09
2011-08-09 15:24:48
by
yy08
[
MS
]
【求助】MS 5.5 安装完毕后,计算时失败
(10/2645)
nnwang
2011-03-18
2011-08-09 10:03:48
by
安德
[
其他
]
第一性原理计算出来的磁性和由SQUID仪器测出来的磁性如何换算?
(5/2412)
知尔
2011-07-10
2011-08-07 08:25:26
by
nodding
[
QE(Pwsc
]
GPU-enabled beta release of Quantum ESPRESSO is available
(评阅+2)
(2/578)
chrinide
2011-05-28
2011-08-06 23:38:19
by
子虚乌有5388
[
MS
]
【求助】MS的help里关于用CBMC的一句话看不懂
(1/546)
hukd
2011-03-11
2011-08-06 16:24:04
by
咖啡喝不醉
[
MS
]
关于电脑主频和CASTEP计算速度的关系
(2/457)
飘在空中的雨
2011-08-04
2011-08-05 21:10:19
by
飘在空中的雨
[
版务
]
[关贴]
二零一一年七月份版主值日报到帖
(
1
2
3
)
(评阅+5)
(27/1522)
youzhizhe
2011-07-01
2011-08-03 19:48:54
by
贺仪
[
Vasp&Me
]
闪锌矿结构的GaN晶格参数是多少?
(5/1494)
215215
2011-08-01
2011-08-03 13:46:02
by
215215
[
MS
]
有做FeSi2热电材料的虫子吗
(0/239)
李翔1986
2011-08-03
2011-08-03 09:10:12
by
李翔1986
[
MS
]
【求助】MS安装
(5/913)
sss3012
2011-03-12
2011-08-02 21:57:04
by
lcliuchem
[
Vasp&Me
]
应该用哪个费米能的值?
(7/1118)
nkleof
2011-07-31
2011-08-02 18:26:08
by
nkleof
[
MS
]
明日硕士答辩—散尽金币,祈福~
(
1
2
3
4
5
6
..
10
)
(463/17853)
水之源
2011-06-26
2011-08-02 09:39:43
by
gaojunfeng83
[
其他
]
【求助】有空位的体系的电子结构中的vacancy state
(4/928)
wanglianli136
2010-12-26
2011-08-01 09:17:40
by
xiaozhigang
[
版务
]
[关贴]
2011暑假期间斑竹值日安排
(评阅+3)
(2/674)
youzhizhe
2011-07-31
2011-07-31 21:57:45
by
gzqdyouxia
[
热点前沿
]
流感病毒跨膜通道调控机制研究获进展
(评阅+2)
(2/486)
dubo
2011-07-31
2011-07-31 21:03:31
by
dubo
[
Vasp&Me
]
【求助】Berry Phase 计算问题
(1/576)
whw19850730
2010-07-02
2011-07-31 09:26:24
by
donggaomin
[
MS
]
CASTEP是如何确定费米面位置的?
(5/2162)
火柴天堂7909
2011-07-25
2011-07-30 14:12:51
by
贺仪
[
Vasp&Me
]
弹性常数计算
(12/1797)
wujuying
2011-07-23
2011-07-26 21:37:19
by
howberg
[
Vasp&Me
]
[关贴]
slab模型中心层DOS
(
1
2
)
(58/3956)
nkleof
2011-07-24
2011-07-26 09:12:53
by
bingmou
[
Vasp&Me
]
【求助】请教NEB问题
(2/494)
mzshchen
2011-01-15
2011-07-26 08:46:27
by
bingmou
[
MS
]
【求助】关于fermi level,大家看看红色对不?
(6/1190)
erylingjet
2010-12-31
2011-07-25 22:00:26
by
erylingjet
[
Vasp&Me
]
【求助】关于bader的一个问题
(3/1243)
fanjing_83
2010-11-22
2011-07-25 20:11:32
by
dickli2008
[
其他
]
有没有国外版类似的小木虫的学术网站?
(0/3597)
fangyongxinxi
2011-07-25
2011-07-25 11:54:16
by
fangyongxinxi
[
其他
]
[关贴]
请积极参与第一性原理版块LOGO设计大赛!
(金币≥500)
(40/73)
youzhizhe
2011-07-10
2011-07-24 20:20:04
by
star_zhang
[
Vasp&Me
]
【已解决】VASP自旋轨道耦合scf计算
(2/1410)
zhang668
2010-11-30
2011-07-23 21:11:29
by
dragonlong
[
MS
]
【求助】dmol里全电子计算和半核近似计算画出dos很不一样
(
1
2
)
(13/1702)
lvxin007
2010-12-16
2011-07-23 16:52:55
by
有奖问答
[
Vasp&Me
]
【求助】关于vasp态密度计算
(
1
2
)
(10/3773)
luohubin
2010-08-25
2011-07-22 16:21:55
by
mengnan0501
[
Abinit
]
abinit6.2.3的安装运行
(6/1685)
jiaxh
2011-07-21
2011-07-21 19:40:23
by
jiaxh
[
Vasp&Me
]
运算vasp时出现提示‘OS*里没有东西输出是什么原因引起的?
(3/1093)
tt-0-8
2011-07-13
2011-07-21 17:41:13
by
dazao
[
MS
]
【求助】CASTEP 输出有几点看不懂(请指教!)
(7/2020)
yankai131
2010-06-10
2011-07-21 15:17:40
by
dlthl
[
MS
]
【求助】failed to load the state of view manager object
(2/475)
charityqi
2010-10-21
2011-07-20 14:13:45
by
hugoxia
[
Vasp&Me
]
求助:关于轨道杂化
(9/3043)
klwang
2011-06-30
2011-07-20 10:37:53
by
dujunhui
[
其他
]
【求助】谁有各种算法(LDA GG LSDA 等)的介绍资料?
(5/1467)
贺仪
2010-11-07
2011-07-20 09:12:11
by
zhxbaig
[
Vasp&Me
]
【解决】vasp自旋轨道耦合版本计算共线磁矩和非磁合适吗
(5/2449)
zhang668
2010-11-23
2011-07-20 08:35:31
by
贺仪
[
Vasp&Me
]
VASP北京交流会资料
(1/412)
enola
2011-07-19
2011-07-19 13:06:17
by
uuv2010
[
MS
]
对于第一性原理的认识
(评阅+1)
(2/673)
luoluoasdf
2011-07-18
2011-07-19 11:06:09
by
identation
[
MS
]
请问从态密度图上能得出什么信息?
(1ST强帖+1)
(4/2719)
aa644387857
2011-07-18
2011-07-19 10:40:14
by
aa644387857
[
Vasp&Me
]
失望
(评阅+1)
(1ST强帖+1)
(5/728)
gloomy2004
2011-07-19
2011-07-19 10:14:22
by
csfn
[
Vasp&Me
]
【求助】Vasp5.2中 "optic"这个命令的使用
(5/2098)
taviya
2010-12-16
2011-07-18 19:23:34
by
liliangfang
[
Abinit
]
Abinit 新旧版计算结果差别多大可以认为正常,没有安装错误之类的问题。
(4/1992)
lei0819
2011-07-05
2011-07-18 07:53:47
by
lei0819
[
Siesta&
]
【求助】程序出错
(4/1682)
等待的心
2010-06-12
2011-07-17 17:59:23
by
zhangguangping
[
热点前沿
]
手性分子能否通过计算区别开来?
(3/1096)
cenwanglai
2011-06-06
2011-07-17 16:06:36
by
zhaosl_168
[
Vasp&Me
]
【求助】vasp并行安装mpich2的错误
(
1
2
)
(10/3922)
夕阳西下
2010-11-10
2011-07-16 20:37:44
by
souledge
[
其他
]
请问bond lengths distribution的纵坐标是什么?
(2/637)
xiaojivan
2011-07-16
2011-07-16 17:27:33
by
xiaojivan
12824
77/129
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