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热点
]
纳米粒子粒径的测量
枝上柳绵吹又少
2026-01-15
刚刚
[
MS
]
[关贴]
【求助】原子间相互作用能!
(2/283)
liang7035
2010-12-23
2011-04-09 16:56:05
by
mittoefl
[
MS
]
【分享】Vacuum (真空)说明分享
(评阅+2)
(3/564)
guolianshun
2010-09-26
2011-04-09 16:24:09
by
susie8642
[
Vasp&Me
]
【求助】新手求助!运行完vasp之后poscar文件没有重写
(4/1194)
lele0202
2009-05-25
2011-04-09 13:30:42
by
youzhizhe
[
MS
]
【求助】如何在MS中将氢分子加在Mg表面上?
(5/1122)
liancsh
2011-04-08
2011-04-09 11:26:32
by
houfeifan
[
Vasp&Me
]
【求助】VASP计算
(3/760)
qnsyhanjiu
2010-05-20
2011-04-09 11:10:26
by
tider
[
Vasp&Me
]
【求助】VASP进行优化的时候的按什么顺序来优化?
(3/905)
hzn1106
2010-05-07
2011-04-09 11:03:07
by
tider
[
MS
]
【求助】为何两种结构计算出来的结果不一样?
(3/464)
chzhmei
2011-04-08
2011-04-09 10:40:22
by
chzhmei
[
Vasp&Me
]
【求助】vasp 的iINCAR设置
(2/286)
wangla
2011-04-08
2011-04-09 10:09:51
by
tider
[
Abinit
]
【求助】请问abinit能否计算超导体费米面
(0/184)
tanxingyi2
2011-04-09
2011-04-09 10:08:31
by
tanxingyi2
[
MS
]
【求助】求第一性原理,密度泛函等相关学习资料
(3/606)
luoluoasdf
2011-04-07
2011-04-08 21:47:04
by
youzhizhe
[
MS
]
【求助】请问PBE和PW91有何区别
(7/4630)
crystalgirl1
2011-04-01
2011-04-08 20:48:36
by
souledge
[
Vasp&Me
]
【求助】请教 在vasp中进行DFT计算时 分子诱导产生的偶极的作用范围是多少
(0/433)
stewart1922
2011-04-08
2011-04-08 20:44:05
by
stewart1922
[
QE(Pwsc
]
【求助成功】这样的relax结果对么?
(6/721)
feierxide
2011-04-08
2011-04-08 20:36:29
by
souledge
[
Vasp&Me
]
【求助】如何画能带图
(0/2179)
wangla
2011-04-08
2011-04-08 20:19:09
by
wangla
[
MS
]
【求助】计算下PbSe的导带价带位置,用那个板块啊?
(8/633)
guolianshun
2011-04-07
2011-04-08 20:00:06
by
guolianshun
[
MS
]
【求助】这种优化结果收敛了吗?
(5/791)
stonezhoujun
2011-03-08
2011-04-08 19:16:14
by
dlthl
[
MS
]
【求助成功】这怎么就收敛了呢?
(
1
2
)
(10/1415)
lzl8181
2010-11-02
2011-04-08 19:14:37
by
dlthl
[
Vasp&Me
]
【求助】有人用VASP5.2计算过声子谱吗?
(8/1464)
zhang668
2011-04-07
2011-04-08 17:13:32
by
zhang668
[
Vasp&Me
]
【求助】初始磁距的设置
(0/326)
wangla
2011-04-08
2011-04-08 17:11:32
by
wangla
[
MS
]
【求助】Dmol3结构优化后计算能量时出现的问答题
(3/761)
chenkejuan
2011-04-08
2011-04-08 16:58:11
by
Andyzd
[
MS
]
【求助】哪位仁兄有castep做磁性计算的资料
(1/327)
btvipvip
2009-11-22
2011-04-08 16:57:59
by
luobenhua
[
其他
]
【求助】磁性计算软件
(5/959)
拓海1627
2011-03-27
2011-04-08 16:53:04
by
luobenhua
[
Vasp&Me
]
【求助】怎么画能带图
(0/388)
wangla
2011-04-08
2011-04-08 16:52:04
by
wangla
[
其他
]
【求助】yni2b2c 各个原子的参数谁知道呢
(4/316)
wuyan070987
2011-04-08
2011-04-08 16:47:28
by
wuyan070987
[
MS
]
【求助】如何用castep计算某一能量区间内的电荷密度
(评阅-1)
(4/970)
hiyangyue
2011-04-07
2011-04-08 16:38:55
by
hiyangyue
[
MS
]
【求助成功】关于mpi的问题 求助成功
(2/376)
ahu1221
2011-04-07
2011-04-08 16:10:48
by
ahu1221
[
MS
]
【求助】分子动力学 弛豫 某结构
(0/968)
tc1788
2011-04-08
2011-04-08 16:10:28
by
tc1788
[
Vasp&Me
]
【求助】求教计算下PbSe的导带价带位置,用那个板块啊?谢谢指教啊?
(5/580)
guolianshun
2011-04-07
2011-04-08 16:07:04
by
guolianshun
[
MS
]
【求助】MS计算能带出错
(2/618)
小小中
2011-04-07
2011-04-08 15:23:53
by
火柴天堂7909
[
Siesta&
]
【求助】ATOM 做势有问题, 请大家帮忙
(3/805)
provels
2011-03-15
2011-04-08 15:10:59
by
ifmc1234
[
其他
]
【求助成功】由ICSD直接导入MS的方法
(
1
2
)
(14/1713)
蜀中山鹰
2011-03-16
2011-04-08 14:33:33
by
xk6891
[
Vasp&Me
]
【求助】电荷密度图分析
(金币≥10)
(15/426)
mingyan988
2010-11-26
2011-04-08 14:24:20
by
enola
[
MS
]
【求助】castep中的Optical Permittivity和DC Permittivity
(3/1090)
spring5908
2010-05-17
2011-04-08 14:21:17
by
spring5908
[
Vasp&Me
]
【求助】pdos高斯展开作图
(4/975)
江山2010
2011-04-08
2011-04-08 14:11:17
by
gmy1990
[
Vasp&Me
]
【求助】RWIGS和ISMEAR做态密度如何设
(7/1525)
ustbwgs
2011-04-06
2011-04-08 13:46:00
by
dwma
[
其他
]
发金币了
(28/1048)
qnsyhanjiu
2010-11-04
2011-04-08 13:44:15
by
sunyang1988
[
Vasp&Me
]
【求助】有关相图
(1/359)
wanglei200
2011-04-01
2011-04-08 11:27:45
by
fengshiquan
[
Vasp&Me
]
[关贴]
【其他】哦,这样啊
(0/106)
Gina88
2011-04-08
2011-04-08 10:05:45
by
Gina88
[
其他
]
【求助】分子静力学软件
(0/635)
zxling
2011-04-08
2011-04-08 10:01:30
by
zxling
[
其他
]
[关贴]
【求助】求一篇文献 谢谢
(0/444)
juty136
2011-04-08
2011-04-08 09:47:35
by
juty136
[
MS
]
【求助】建模
(0/228)
朱雪婷
2011-04-08
2011-04-08 08:45:42
by
朱雪婷
[
MS
]
【求助】dmol算计算结果,请大家看下讨论讨论。
(6/494)
guolianshun
2011-04-02
2011-04-08 08:16:36
by
guolianshun
[
MS
]
【求助】计算IR很长时间路径不动
(0/129)
yaoyinhua
2011-04-08
2011-04-08 08:14:11
by
yaoyinhua
[
MS
]
【求助】模型优化能量上升的问题
(3/443)
ysdxkangjie
2011-04-07
2011-04-08 07:41:49
by
ysdxkangjie
[
其他
]
【求助】请教一个关于交换-相关效应的问题
(2/497)
zmrright
2011-03-23
2011-04-07 21:49:42
by
zmrright
[
其他
]
【求助】二氧化钛的第一性原理
(1/507)
zhangliya
2011-04-07
2011-04-07 21:13:04
by
stractor
[
MS
]
【求助】弱弱的问下:能否用MS模拟金属和金属氧化物的置换反应呢?
(1/163)
s102991
2011-03-29
2011-04-07 20:59:08
by
s102991
[
MS
]
【求助】CASTEP几何优化 能量
(6/1869)
dlthl
2011-03-06
2011-04-07 20:30:40
by
hecking
[
Vasp&Me
]
【求助】求 defvector.f 小程序
(0/630)
wujuying
2011-04-07
2011-04-07 20:07:50
by
wujuying
[
Abinit
]
【分享】6.6.2出来了,同时带windows版
(评阅+1)
(2/404)
huangye2001
2011-04-07
2011-04-07 14:31:42
by
fzx2008
[
MS
]
【求助】castep如何计算某一能量范围内的电荷密度图
(0/191)
hiyangyue
2011-04-07
2011-04-07 13:47:53
by
hiyangyue
[
MS
]
【求助】TiO2的红外计算
(6/564)
zzjzjnb
2010-04-28
2011-04-07 11:40:14
by
yaoyinhua
[
MS
]
【求助】请教!!!各位高手希望能解决小弟的麻烦!!!!
(4/578)
superfcc
2010-10-27
2011-04-07 11:18:32
by
franch
[
Vasp&Me
]
【求助】VASP 计算磁学性质时出现错误
(3/1364)
学员GfVvwa
2011-03-16
2011-04-07 09:36:32
by
贺仪
[
MS
]
【求助】建模问题
(6/657)
朱雪婷
2011-04-06
2011-04-07 08:31:04
by
朱雪婷
[
Vasp&Me
]
【求助成功】DFT+U 大体系relax 问题
(4/622)
leoaqu
2011-03-16
2011-04-07 01:21:32
by
leoaqu
[
MS
]
【求助】IR spectrum分析
(9/2252)
B.C.Wang
2009-09-17
2011-04-06 22:18:37
by
yaoyinhua
[
MS
]
【求助】大家计算IR and Raman spectra 一般在什么样的设置下需要多久时间?
(1/406)
Excaliburn
2011-03-07
2011-04-06 22:14:21
by
yaoyinhua
[
MS
]
【求助】关于DMol3 收敛阈值
(4/1822)
guohui_Hao
2011-03-09
2011-04-06 22:13:10
by
yaoyinhua
[
MS
]
【求助】CASTEP计算IR问题
(0/289)
yaoyinhua
2011-04-06
2011-04-06 21:23:40
by
yaoyinhua
[
Vasp&Me
]
【求助】新手求:力学性质或者弹性常数的计算实例
(0/333)
dyc_2008
2011-04-06
2011-04-06 20:36:18
by
dyc_2008
[
Vasp&Me
]
【求助完毕】VASP5.2费米能级
(10/2623)
Gina88
2011-04-03
2011-04-06 19:38:57
by
贺仪
[
Vasp&Me
]
【求助】WARING:Sub-Space-Matrix is not hermitian
(1/509)
dyc_2008
2011-04-05
2011-04-06 18:43:25
by
hakuna
[
Siesta&
]
【求助】siesta 作结构优化,出现小问题。
(0/339)
qiqi2926
2011-04-06
2011-04-06 16:22:32
by
qiqi2926
[
Vasp&Me
]
【求助】警告:您的能带数太少.
(2/226)
dyc_2008
2011-04-05
2011-04-06 16:07:07
by
goldenfisher
[
MS
]
【求助】请问CASTEP中IR是计算材料的红外光谱吗
(2/1760)
yaoyinhua
2011-04-05
2011-04-06 15:28:37
by
yaoyinhua
[
MS
]
【求助】MS5.5队列问题
(7/745)
sikasun
2011-04-01
2011-04-06 15:17:50
by
sikasun
[
MS
]
【求助】castep怎么计算完了,显示计算数据下载失败呀?我就在自己电脑上算的,谢谢
(1/670)
huangye2001
2011-04-06
2011-04-06 13:34:00
by
zzy870720z
[
Abinit
]
【求助】Abinit 网站上不去了
(1/335)
haiw201
2011-04-06
2011-04-06 13:31:58
by
zzy870720z
[
Vasp&Me
]
【求助完毕】气相自由O2的振动波数文献值1600,我的只有1100。
(9/1299)
cenwanglai
2011-03-30
2011-04-06 13:09:01
by
cenwanglai
[
MS
]
【求助】在计算得到吸收图时为何横坐标是频率的单位,而不是波长的单位呢?比如多少纳
(2/319)
liuy1235
2011-04-05
2011-04-06 11:23:19
by
liuy1235
[
Siesta&
]
【求助】有人用siesta做stm模拟吗??
(4/699)
smartly
2010-08-17
2011-04-06 11:09:55
by
fengshiquan
[
Siesta&
]
【求助】siesta的Vibra,计算的结果用xcrysden作图
(2/351)
smartly
2010-08-30
2011-04-06 11:03:44
by
fengshiquan
[
Siesta&
]
【求助】不同版本的siesta优化结构,定性问题是一致的吗?
(2/411)
smartly
2010-09-16
2011-04-06 10:55:46
by
fengshiquan
[
MS
]
【求助】castep收敛性测试与geo-optimiz的区别
(0/469)
susie8642
2011-04-06
2011-04-06 10:52:36
by
susie8642
[
MS
]
【求助】这句话的意思
(2/263)
wunianleng
2011-03-31
2011-04-06 10:33:21
by
luobenhua
[
Siesta&
]
【求助】请问用siesta算输运怎么建模啊 我是搞石墨烯
(7/1590)
zhangzhaojin
2010-09-16
2011-04-06 10:28:12
by
fengshiquan
[
Siesta&
]
【求助】如何算adsorption energy ?
(5/1549)
smartly
2010-07-25
2011-04-06 10:20:35
by
fengshiquan
[
MS
]
【求助】表面原子扩散
(4/1471)
w2056275
2011-03-14
2011-04-06 09:36:04
by
ellsaking
[
MS
]
【求助】internal error是什么原因
(2/229)
chenkejuan
2011-03-30
2011-04-06 08:30:49
by
zzy870720z
[
Siesta&
]
【求助】关于用ATK计算透射光谱
(7/1287)
qnsyhanjiu
2011-03-24
2011-04-06 08:27:44
by
qnsyhanjiu
[
MS
]
【求助】Error: Parameter "^M" not found in current command tree path.
(1/241)
chenxiankai
2011-04-05
2011-04-06 00:17:59
by
zzy870720z
[
MS
]
【求助】关于MS#2和#3的错误问题
(3/991)
ahu1221
2011-04-03
2011-04-06 00:09:35
by
zzy870720z
[
MS
]
【求助】CASTEP突然歇停的奇怪现象
(5/1402)
dkjiaoyang
2011-04-03
2011-04-05 23:40:46
by
dkjiaoyang
[
Vasp&Me
]
【求助】求助vasp5.2.11源码
(0/485)
zhxd1028
2011-04-05
2011-04-05 23:17:26
by
zhxd1028
[
Siesta&
]
【求助】ATK自洽问题(急求)
(3/544)
qnsyhanjiu
2011-03-25
2011-04-05 21:46:40
by
franch
[
Siesta&
]
【求助】我在用ATK做自洽计算的时候,出现如下的错误:
(3/883)
qnsyhanjiu
2011-03-21
2011-04-05 20:31:33
by
franch
[
MS
]
【求助】非常简单的调不出单晶体晶胞问题
(1/388)
iceaiai
2011-03-14
2011-04-05 20:04:58
by
franch
[
MS
]
【求助】castep计算成功,但提示有warnings
(3/626)
xmc8362
2010-08-02
2011-04-05 19:00:09
by
尹珺加油
[
Siesta&
]
【求助】鎵和铟GGA和LDA 赝势文件
(3/435)
xsw841020
2010-11-18
2011-04-05 18:43:38
by
fengshiquan
[
其他
]
【求助】能带图能否看出直接带隙与间接带隙?
(2/3505)
夕阳西下
2011-03-15
2011-04-05 17:58:23
by
尹珺加油
[
Vasp&Me
]
【求助】各位画态密度的时候是用DOSCAR的数据还是用PROCAR的数据啊?
(8/1563)
Gina88
2011-04-04
2011-04-05 17:32:18
by
夕阳西下
[
MS
]
【求助】计算能带结构失败,请问原因,谢谢!
(4/1101)
尹珺加油
2011-04-01
2011-04-05 17:26:35
by
尹珺加油
[
MS
]
【求助】DMol3中的dynamic
(1/554)
linldq
2011-03-20
2011-04-05 17:05:53
by
franch
[
Vasp&Me
]
【求助成功】结构优化之前,结果比较好;结构优化之后,基态与文献报道不符
(6/1524)
Prettyswan
2011-03-14
2011-04-05 16:59:06
by
franch
[
MS
]
【求助】做毕设用ms计算关于InN方面的,哪位大虾知道它的坐标(icsd参数)吗
(4/807)
jqb040789
2011-03-25
2011-04-05 11:41:24
by
icyspace
[
Siesta&
]
【求助】关于参数PAO.EnergyShift
(1ST强帖+1)
(3/1348)
hitchar514
2011-04-04
2011-04-05 10:47:07
by
hitchar514
[
Vasp&Me
]
【求助】ISIF设置的问题
(6/1785)
wanglei200
2011-04-03
2011-04-05 09:33:10
by
valenhou001
[
Siesta&
]
【求助】带电粒子的计算
(2/472)
wangsong1016
2011-03-16
2011-04-05 09:23:46
by
锐利的碎片
[
Vasp&Me
]
【求助】求助用哪种小程序,如何提取BAND数据,画能带图。急!!!!!!!!!!
(3/1170)
极速小木虫
2011-03-16
2011-04-05 00:14:09
by
sunyang1988
12796
84/128
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