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热点
]
售SCI-T0P文章,我:8O.5.5.1.O.54,科目齐全,可+急
X5bHxOULxFqb
2026-11-01
刚刚
[
MS
]
【重点讨论】一个氧空位表面charge是不是要设为2(参与讨论就有机会赢取大礼包)
(
1
2
3
)
(评阅+1)
(27/5199)
jdy19862002
2009-12-23
2011-05-14 15:35:28
by
stractor
[
其他
]
【公告】荣誉成员申请标准及流程(2011版)
(评阅+5)
(0/825)
zzy870720z
2011-05-14
2011-05-14 10:37:26
by
zzy870720z
[
Vasp&Me
]
用berry phase计算Born effective charge时,最后一步的正负号问题
(8/2175)
byin
2011-05-07
2011-05-14 10:04:18
by
liuhuimeiwoo
[
MS
]
【求助成功】请问perl怎么删除一个set呢?谢谢!
(3/733)
水之源
2011-04-07
2011-05-14 08:43:18
by
水之源
[
MS
]
为什么没有做Sc 掺杂 TiO2 的第一性原理计算
(3/1036)
飘在空中的雨
2011-05-11
2011-05-13 20:54:40
by
lishufei
[
其他
]
求助:请推荐相变相关的物理教材
(评阅-2)
(0/347)
peng.029
2011-05-13
2011-05-13 16:25:21
by
peng.029
[
Vasp&Me
]
【求助】lev00运行出错
(1ST强帖+1)
(8/2402)
sxjsn1
2011-03-25
2011-05-13 14:48:03
by
enola
[
Wien2k&
]
【求助】虚拟机算wien2k突然变得特别慢
(5/1591)
改王之王
2011-03-24
2011-05-13 14:10:27
by
xiao83
[
Vasp&Me
]
Berry phase计算极化时的周期性的问题
(4/747)
byin
2011-05-06
2011-05-13 13:50:51
by
byin
[
QE(Pwsc
]
【其他】pwscf中的原胞体积计算!
(4/2069)
goldenfisher
2010-03-23
2011-05-13 12:07:45
by
kuangfg1987
[
MS
]
【求助】关于形成能的计算
(2/840)
Lucky2681
2011-03-22
2011-05-13 11:36:45
by
火柴天堂7909
[
MS
]
【求助】关于做电子密度图的问题
(2/741)
clap_pl
2010-12-13
2011-05-13 11:04:22
by
274273
[
MS
]
【求助】氧化还原势能否计算,如何计算?
(1/533)
navyzhang
2011-03-24
2011-05-13 09:27:55
by
navyzhang
[
MS
]
【求助成功】MS5.0中如何建立掺杂模型,谢谢
(2/688)
jinbiandou
2011-04-08
2011-05-12 22:58:25
by
mingflower
[
MS
]
【求助】demol能算差分电荷密度吗?
(7/1909)
liuhuan2017
2010-04-25
2011-05-12 22:44:39
by
cg陈
[
Vasp&Me
]
【求助】vasp的编译及运行效率问题
(
1
2
)
(评阅+3)
(11/2302)
cqb3172
2011-03-01
2011-05-12 14:40:16
by
yangprc
[
MS
]
【求助】问一个很愚蠢的问题CASTEP可不可以用来计算物质的形成能???
(7/2284)
pengjiutian
2011-04-14
2011-05-12 11:25:05
by
dujunhui
[
热点前沿
]
物质的形成能
(1ST强帖+1)
(4/1407)
stonezhoujun
2011-04-19
2011-05-12 11:08:22
by
dujunhui
[
MS
]
关于结构优化问题
(3/1398)
wuyan070987
2011-05-11
2011-05-11 23:04:11
by
cg陈
[
Vasp&Me
]
【求助】vasp态密度和能带图求助
(4/1740)
15093657516
2011-04-15
2011-05-11 20:02:37
by
bingmou
[
其他
]
不知有没有人做过用格林函数微扰法计算半导体的点缺点的?
(0/369)
发光的橘子
2011-05-11
2011-05-11 18:07:05
by
发光的橘子
[
MS
]
【求助】请问如何处理同一位置上有两种原子的情况?
(3/894)
mafei028
2010-04-25
2011-05-11 16:07:08
by
ese
[
其他
]
请问什么软件可以计算同位素效应?
(4/1398)
buble
2011-05-10
2011-05-11 15:50:32
by
buble
[
Vasp&Me
]
【求助】xp下p4vasp打不开vasprun.xml
(5/2391)
lgxyz
2011-01-21
2011-05-11 15:49:16
by
贺仪
[
Vasp&Me
]
vasp加压计算
(2/1231)
zhnono
2011-05-11
2011-05-11 14:37:46
by
zhnono
[
Vasp&Me
]
【求助】怎么不产生PROCAR 文件
(8/2329)
xx2008
2011-01-24
2011-05-10 23:07:08
by
songdewang
[
MS
]
不同的配置的电脑,收敛的迭代次数不同,能量计算结果也不同,可信么?
(6/2817)
coffey7835
2011-05-09
2011-05-10 19:57:11
by
coffey7835
[
Vasp&Me
]
请教一下各位关于如何在金属表面催化反应的计算中引入载体上基团的影响?
(0/620)
w793078324
2011-05-10
2011-05-10 15:43:15
by
w793078324
[
MS
]
【求助】ms5.5单机多核并行问题
(9/2597)
ahu1221
2011-03-30
2011-05-10 14:05:46
by
ahu1221
[
Vasp&Me
]
【求助】重金悬赏 计算软件的几个问题,悬赏150个金币。
(
1
2
)
(11/3281)
vasp001
2010-09-20
2011-05-10 11:27:37
by
xiao72379
[
MS
]
团簇频率的实验值和理论值相差多少合理?
(0/380)
yawen0215
2011-05-10
2011-05-10 10:50:40
by
yawen0215
[
其他
]
投票:
【投票】【我的故事】活动优秀故事评选
(评阅+5)
(40/3375)
ym23
2010-12-28
2011-05-10 10:32:38
by
flycn2002
[
Siesta&
]
【求助】安装siesta2.0.2时如何编译arch.make??
(1ST强帖+1)
(17/4187)
mayim2008
2011-04-06
2011-05-09 22:34:27
by
yangjun102
[
热点前沿
]
【求助】想用Monte Carlo方法预测晶体磁性转变温度应该用什么程序
(5/1993)
lxjuan
2010-06-20
2011-05-09 22:24:20
by
identation
[
其他
]
做第一性原理计算的北京的博士,是否可以聚聚,交流一下呢?
(5/1273)
zsl_321123
2011-04-29
2011-05-09 20:06:25
by
hanpeng972
[
MS
]
[关贴]
【求助】MS怎么计算dipole moment?
(2/592)
navyzhang
2011-03-21
2011-05-09 13:02:24
by
yss2790
[
Abinit
]
abinit 能计算团簇模型吗??求指点一二
(1/497)
fanny0007
2011-05-09
2011-05-09 10:00:50
by
jinbiandou
[
QE(Pwsc
]
请问如何将gamma点的声子振动频率可视化?
(0/974)
gemucai
2011-05-09
2011-05-09 09:42:25
by
gemucai
[
MS
]
如何降低原子数?
(0/456)
coffey7835
2011-05-09
2011-05-09 09:35:51
by
coffey7835
[
MS
]
【求助成功】ICSD数据库
(
1
2
)
(12/1858)
liuhongge1
2010-09-02
2011-05-09 09:26:42
by
hh19850402
[
Vasp&Me
]
计算引入空穴数
(3/781)
wanglei200
2011-05-08
2011-05-08 20:56:47
by
wanglei200
[
MS
]
请教一个关于MS里计算出的能带结构图的问题
(5/1821)
Tea_Candy
2011-05-08
2011-05-08 15:18:04
by
hgye
[
Vasp&Me
]
vasp晶格优化时的对称性问题
(2/1491)
发光的橘子
2011-05-06
2011-05-08 13:35:21
by
buct2010
[
MS
]
【求助】Materials-studio可以搭建氧化铝模型吗
(5/2021)
zhaogl
2010-12-31
2011-05-08 11:00:01
by
zhangming341
[
Abinit
]
abinit能否处理一个位置被两种元素占据的固溶体的能带和态密度
(1ST强帖+1)
(10/3918)
ljjhb1
2011-05-07
2011-05-08 10:35:53
by
fzx2008
[
MS
]
【求助】如何构建TiO2纳米管
(8/2188)
xiaoling0916
2010-06-23
2011-05-08 10:01:55
by
frank_zhan
[
MS
]
弹性性质批任务计算失败
(0/338)
piao2004ha
2011-05-08
2011-05-08 09:37:21
by
piao2004ha
[
其他
]
【求助】Re单质晶体在常温常压下的晶体结构和原子坐标
(1/690)
568450411
2011-04-13
2011-05-07 23:13:40
by
tider
[
Vasp&Me
]
【求助】结构优化
(12/2135)
swx0789
2011-02-17
2011-05-07 22:57:19
by
tider
[
MS
]
[求助]请教,购买castep模块需要多少钱呀,有买过的给个参考,谢谢
(3/1283)
ljjhb1
2011-04-19
2011-05-07 21:49:31
by
274273
[
MS
]
【求助】dmol3画PDOS
(5/1626)
scq123
2010-12-08
2011-05-07 15:36:35
by
yufengjiayou
[
QE(Pwsc
]
如何用cp.x做结构优化
(3/1206)
huazhorg
2011-05-06
2011-05-06 22:42:07
by
huazhorg
[
Vasp&Me
]
vasp ftp
(3/533)
hlshi
2011-04-26
2011-05-06 22:13:26
by
sars518
[
Vasp&Me
]
【求助】linux下vasp联机问题
(2/703)
wcislichk
2010-11-16
2011-05-06 16:08:04
by
风间的记忆
[
Vasp&Me
]
【其他】关于莫特绝缘体
(2/1649)
wanglei200
2011-01-05
2011-05-06 15:33:02
by
franch
[
MS
]
结合能,,
(4/1044)
mk1599
2011-04-28
2011-05-06 14:50:35
by
薛金祥
[
MS
]
MS5 lisence问题
(2/334)
wanders
2011-05-02
2011-05-06 10:59:32
by
franch
[
其他
]
【其他】国内团簇方面的牛人
(6/1441)
徐亮8090
2010-05-17
2011-05-06 10:55:48
by
ym23
[
Vasp&Me
]
VASP一次性优化锐钛矿TiO2晶格常数时出错!!
(6/2880)
buct2010
2011-04-15
2011-05-06 10:00:17
by
发光的橘子
[
Vasp&Me
]
【求助】VASP5.2 f951: error: unrecognized command line option "-assume
(1/2348)
jxx0108
2011-01-06
2011-05-06 09:27:08
by
guohuazhong
[
其他
]
【求助】如何从计算入手来研究硅中杂质行为?
(评阅+1)
(5/1800)
dwkang1222
2010-06-23
2011-05-05 21:04:41
by
franch
[
MS
]
【求助】如何模拟STM
(1/1331)
Binl
2010-08-03
2011-05-05 20:58:31
by
franch
[
MS
]
【求助】基组重叠误差分析
(1/1046)
pengge
2010-07-23
2011-05-05 20:55:00
by
pengge
[
Vasp&Me
]
【求助】vasp frozen d电子
(4/604)
zhaohuxian
2010-08-25
2011-05-05 20:51:43
by
franch
[
MS
]
【求助】收敛问题
(16/2175)
crystalgirl1
2011-04-08
2011-05-05 20:35:04
by
hhp102
[
Vasp&Me
]
【求助】sigma优化,EENTRO = 0.00000000
(
1
2
3
)
(27/2912)
Prettyswan
2010-07-16
2011-05-05 19:25:05
by
zhang_jaj
[
Siesta&
]
晶格常数 不能输出,贴出输入的.py文件。大家看看哪里写错了
(1/554)
tiantian2921
2011-05-05
2011-05-05 19:20:43
by
tiantian2921
[
热点前沿
]
表面与纳米管的催化活性比较
(3/836)
zhuguomin1
2011-05-04
2011-05-05 19:16:01
by
zhuguomin1
[
Vasp&Me
]
【其他】vasp赝势库
(5/1587)
chimegreen
2010-04-13
2011-05-05 15:17:29
by
328756249
[
QE(Pwsc
]
PWSCF 中一部分GGA的限制
(0/455)
howberg
2011-05-05
2011-05-05 14:47:42
by
howberg
[
Vasp&Me
]
为什么没有产生 CHG 文件?(MedeA-VASP5.2)
(5/1818)
keitapsp
2011-05-04
2011-05-05 13:40:57
by
youzhizhe
[
MS
]
能否通过调整参数更改Dmol计算出来的态密度的能量范围?
(1/412)
xiaojivan
2011-05-04
2011-05-05 10:20:39
by
xiaojivan
[
MS
]
【求助】dmol中的overlap matrix
(7/1566)
wanglianli136
2010-06-05
2011-05-05 09:47:33
by
yshl7237
[
MS
]
安装MS后计算时出现截图所示问题该怎么办
(金币≥1)
(6/50)
kong我就是我
2011-05-04
2011-05-05 09:23:08
by
Tea_Candy
[
其他
]
经典原子模拟和第一性原理计算结果不一致,该相信那个?
(2/801)
tfl03
2011-05-04
2011-05-04 22:18:04
by
bingmou
[
Vasp&Me
]
【求助成功】请问如何用VESTA打开POSCAR或CONTCAR,想在画电荷密度时显示结构
(4/4436)
first_yg
2011-05-04
2011-05-04 20:20:00
by
first_yg
[
MS
]
【求助】急需要解决的问题!请高手帮忙
(7/706)
s20080718
2010-09-21
2011-05-04 16:13:48
by
yaodu
[
MS
]
证书问题
(7/801)
mk1599
2011-05-04
2011-05-04 14:23:33
by
keanvi
[
其他
]
看看这两篇文章,有什么感受?
(
1
2
)
(评阅+2)
(18/3563)
babyrainw
2011-05-02
2011-05-04 00:00:09
by
eyoungzhiwei
[
MS
]
【求助】为什么计算体系的lumo随电场增加徒然升高
(1/480)
yanch000
2010-10-14
2011-05-03 10:43:53
by
franch
[
Siesta&
]
【求助】费米能级算的貌似不对
(8/1731)
smartly
2010-08-02
2011-05-03 09:25:54
by
ese
[
MS
]
【求助】磁性对电荷转移的影响
(2/378)
薛金祥
2011-04-15
2011-05-03 08:51:27
by
galiha
[
MS
]
【求助】对于周期性体系能做频率分析吗?
(1/435)
daochunhan1327
2010-11-07
2011-05-03 08:20:35
by
zsl_321123
[
热点前沿
]
【求助】请教,多铁性材料介电极化的研究(可否不考虑spin polarized而单独研究极化?
(1/475)
identation
2010-10-28
2011-05-02 21:55:58
by
franch
[
MS
]
【求助】CASTEP中怎样构建晶体聚合物呢?
(3/827)
qiaobo
2010-11-03
2011-05-02 21:42:17
by
franch
[
热点前沿
]
【求助】一个关于poor-metal的问题
(1/881)
duanyan
2010-11-07
2011-05-02 21:38:30
by
franch
[
Vasp&Me
]
【求助】功函数问题的咨询
(6/1876)
mingyan988
2010-04-29
2011-05-02 21:07:34
by
kmw.8668
[
MS
]
【求助】做半导体能带计算时要不要选中metal?
(31/5505)
lbambool
2011-04-02
2011-05-02 20:06:05
by
x163_yu
[
热点前沿
]
【求助】第一原理方法怎么评价键的强弱?
(7/2621)
xianggui7895
2011-04-11
2011-05-02 18:56:38
by
x163_yu
[
Vasp&Me
]
【求助成功】supercell中DOS计算如何得到合理的电荷密度和波函数?
(3/2326)
cenwanglai
2010-06-29
2011-05-02 14:37:19
by
bingmou
[
MS
]
【求助】能带的K点路径设置
(8/3896)
liuhongge1
2011-03-07
2011-05-02 14:29:33
by
1003307944
[
热点前沿
]
统计活动:多尺度模拟你了解多少?
(2/1495)
zsl_321123
2011-05-01
2011-05-02 10:51:11
by
youzhizhe
[
Vasp&Me
]
【求助】VASP编译错误 ,急需帮助!
(5/947)
guopengzhen
2011-03-19
2011-05-02 10:33:32
by
enola
[
MS
]
研究反应机理,结果发现表面上的吸附是物理吸附
(6/1454)
liujie5631
2011-04-21
2011-05-02 09:18:13
by
cavediger
[
MS
]
windows 下MS 中 批量交作业计算
(2/562)
juty136
2011-04-29
2011-05-02 08:17:06
by
zzy870720z
[
MS
]
【求助】castep计算水分子的IR时出现负的频率,是什么原因?
(2/541)
piaoxue001
2010-12-23
2011-05-01 21:44:07
by
yaoyinhua
[
MS
]
【求助】表面层的问题
(评阅+1)
(3/579)
cxlnjust
2011-04-07
2011-05-01 21:14:17
by
yaodu
[
Vasp&Me
]
【求助】PAW-one centre occupancies的含义
(1/943)
butterflyyh
2011-03-21
2011-05-01 14:31:36
by
enola
[
Vasp&Me
]
【求助】vasp结果的图形化处理
(6/2898)
nkleof
2010-11-18
2011-05-01 11:27:45
by
贺仪
[
MS
]
【求助】Dmol里的轨道截断条件与VASP中的截止能可以换算吗?怎么换算?
(5/1513)
wang1234wxj
2010-11-16
2011-05-01 11:06:29
by
wang1234wxj
12824
80/129
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