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热点
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售一区SCI文章T0P,我:8O.551.O54,科目全,可十急
1uaZt2kAZj2S
2026-11-01
刚刚
[
Siesta&
]
【求助】siesta的Vibra,计算的结果用xcrysden作图
(2/446)
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?
(2/551)
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
(0/538)
susie8642
2011-04-06
2011-04-06 10:52:36
by
susie8642
[
MS
]
【求助】这句话的意思
(2/347)
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
(7/1985)
zhangzhaojin
2010-09-16
2011-04-06 10:28:12
by
fengshiquan
[
Siesta&
]
【求助】如何算adsorption energy ?
(5/1904)
smartly
2010-07-25
2011-04-06 10:20:35
by
fengshiquan
[
MS
]
【求助】表面原子扩散
(4/1790)
w2056275
2011-03-14
2011-04-06 09:36:04
by
ellsaking
[
MS
]
【求助】internal error是什么原因
(2/313)
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
(7/1507)
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.
(1/340)
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
(3/1250)
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
(5/1771)
dkjiaoyang
2011-04-03
2011-04-05 23:40:46
by
dkjiaoyang
[
Vasp&Me
]
【求助】求助vasp5.2.11源码
(0/602)
zhxd1028
2011-04-05
2011-04-05 23:17:26
by
zhxd1028
[
Siesta&
]
【求助】ATK自洽问题(急求)
(3/719)
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:
(3/1185)
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
(1/467)
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
(3/766)
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
(3/567)
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?
(2/3669)
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?
(8/2316)
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!
(4/1343)
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
(1/658)
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
(6/2050)
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
(4/1034)
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)
(3/1604)
hitchar514
2011-04-04
2011-04-05 10:47:07
by
hitchar514
[
Vasp&Me
]
【求助】ISIF设置的问题
(6/2201)
wanglei200
2011-04-03
2011-04-05 09:33:10
by
valenhou001
[
Siesta&
]
【求助】带电粒子的计算
(2/604)
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!!!!!!!!!!
(3/1440)
极速小木虫
2011-03-16
2011-04-05 00:14:09
by
sunyang1988
[
MS
]
【求助】请问:用MS怎样构建水合物?例如:五水硫酸铜
(1/335)
蜀中山鹰
2011-03-22
2011-04-05 00:11:36
by
sunyang1988
[
MS
]
【求助】ms下硅晶体空位运动
(0/285)
darmer
2011-04-04
2011-04-04 20:52:22
by
darmer
[
其他
]
【求助】求文章的题名
(1/284)
number1xu
2011-04-04
2011-04-04 17:47:38
by
acridine
[
MS
]
【求助】服务器上提交任务计算失败
(4/1044)
fengshiquan
2011-04-02
2011-04-04 16:59:04
by
fengshiquan
[
MS
]
【求助】band gap
(1/534)
ly958
2011-03-21
2011-04-04 16:40:54
by
ly958
[
MS
]
【求助】求助linux系统下的Dmol5.5
(3/610)
wang1234wxj
2011-03-24
2011-04-04 16:40:14
by
zzy870720z
[
Siesta&
]
【求助】在计算Transmission spectrum的时候,怎么区分自旋向上和向下的呢?
(3/797)
qnsyhanjiu
2011-03-22
2011-04-04 16:40:04
by
qnsyhanjiu
[
Vasp&Me
]
【求助】二维纳米材料BNC态密度
(3/1077)
hechaoyu
2011-03-30
2011-04-04 16:38:45
by
xiao72379
[
MS
]
【求助】ultrasoft和norm-conserving赝势对能带态密度的影响?
(1/1957)
freshman8185
2011-04-03
2011-04-04 15:41:49
by
jinzhulin000
[
Siesta&
]
【求助】ATK中计算晶体单胞时的K点设置问题,谢谢!
(1/709)
luckyheizi
2011-04-04
2011-04-04 13:28:36
by
欧阳岱林
[
其他
]
【求助】直接法计算声子谱问题
(1/379)
stractor
2011-04-01
2011-04-04 12:49:56
by
franch
[
MS
]
【求助】可以用几个CPU
(8/1006)
interwc
2011-04-01
2011-04-04 10:45:06
by
剑魄诗魂
[
MS
]
【求助】计算弹性模量和泊松比
(8/4171)
蝶舞九天
2011-04-01
2011-04-04 00:04:01
by
cash_ms
[
MS
]
【求助】请问在MS中如何做替位结构呢
(0/218)
ahu1221
2011-04-03
2011-04-03 22:59:52
by
ahu1221
[
MS
]
【求助】高斯 ESP
(5/1547)
mountwar
2011-04-02
2011-04-03 22:54:44
by
zyj8119
[
Vasp&Me
]
【求助】vasp4.6编译lib时出现错误求助
(0/965)
王彦照
2011-04-03
2011-04-03 21:21:57
by
王彦照
[
MS
]
[关贴]
【求助】ms下建模的一些问题
(评阅-2)
(1/685)
llg1987
2011-04-03
2011-04-03 19:53:05
by
franch
[
MS
]
【求助】求助用MS建酸性溶液环境
(3/566)
baileylee
2011-03-31
2011-04-03 19:46:01
by
fds329
[
Abinit
]
【求助】安装abinit-6.2.3出现的新问题?请教
(5/2104)
frank_zhan
2010-10-02
2011-04-03 18:54:56
by
mazuju028
[
MS
]
【求助】关于态密度的一个简单的问题
(2/1071)
water_水
2011-04-02
2011-04-03 16:27:10
by
mazuju028
[
MS
]
[专家]
【原创】CASTEP下跑MD大模型时碰到的问题及解决方法
(评阅+3)
(5/2376)
souledge
2011-01-10
2011-04-03 15:26:55
by
llg1987
[
其他
]
【求助】专业的分类
(0/206)
llg1987
2011-04-03
2011-04-03 15:17:26
by
llg1987
[
MS
]
【求助】模拟CO在Pd(110)面的吸附问题
(3/1179)
hanpeng972
2011-04-01
2011-04-03 13:38:29
by
hanpeng972
[
其他
]
【求助】如何显示晶胞结构中的原子编号与空间坐标?
(6/1655)
zyblhyzyx
2011-04-02
2011-04-03 12:48:25
by
半熟的小苹果
[
Siesta&
]
【求助】双分子电流
(0/463)
天地沙鸥
2011-04-03
2011-04-03 10:36:50
by
天地沙鸥
[
热点前沿
]
【求助】第一性原理计算质量密度
(1/422)
bwc197892
2011-04-03
2011-04-03 10:18:31
by
franch
[
其他
]
【提问vs回答】抢金币&1ST活动
(评阅+5)
(7/980)
gzqdyouxia
2010-12-31
2011-04-02 19:35:50
by
jgq880125
[
Siesta&
]
【求助】siesta bandstructure
(3/713)
corbin
2011-04-02
2011-04-02 16:30:12
by
corbin
[
MS
]
【求助】dmol3算能量
(8/1555)
徐亮8090
2010-06-11
2011-04-02 16:27:57
by
zzy870720z
[
MS
]
【求助】dmol3计算磁性求教
(1/742)
lxrui
2010-09-02
2011-04-02 15:34:19
by
guolianshun
[
Vasp&Me
]
【求助】优化体系时打开与关闭自旋的问题?
(
1
2
)
(11/2920)
zhang668
2010-09-02
2011-04-02 15:28:36
by
ioribest
[
MS
]
【求助】请教大虾,在MS中通过Dmol3获得一种纳米晶的态密度后,怎样才能计算出能级结�
(3/1408)
liwh1990
2010-11-17
2011-04-02 15:08:11
by
guolianshun
[
MS
]
【求助】关于计算结合能和产生一个空位需要的能量的计算问题
(金币≥5)
(0/68)
wenyu4
2011-04-02
2011-04-02 15:02:46
by
wenyu4
[
MS
]
【求助】dmol3计算问题
(7/2219)
honeypeng
2010-11-21
2011-04-02 14:47:57
by
guolianshun
[
MS
]
【求助】MS4.4 linux的补丁
(3/575)
blueybz
2010-10-23
2011-04-02 11:35:11
by
wangdading
[
MS
]
【求助成功】Material Studio5.0 Linux安装补丁
(9/2234)
wangdading
2011-04-01
2011-04-02 11:33:32
by
wangdading
[
MS
]
【求助】能带是直线
(
1
2
3
)
(29/3407)
shalier
2009-10-13
2011-04-02 11:19:01
by
awmc2008
[
Vasp&Me
]
【求助】vasp优化有机分子开/关IDIPOL=4,能量差别很大
(5/2019)
lgxyz
2011-03-31
2011-04-02 10:25:58
by
lgxyz
[
MS
]
【求助】castep如何计算surface states?
(1ST强帖+1)
(4/975)
wanglianli136
2011-04-01
2011-04-02 10:09:24
by
wanglianli136
[
MS
]
【求助】考虑自旋计算后的能带图分析
(1/1521)
yshl7237
2011-04-01
2011-04-02 09:00:58
by
尹珺加油
[
Vasp&Me
]
【求助】模型结构如何快速的优化
(评阅+1)
(8/1095)
zhangshaohua
2011-02-28
2011-04-02 08:44:38
by
dyc_2008
[
Vasp&Me
]
【求助】VASP并行时出错‘子矩阵不是哈密顿矩阵’
(0/224)
dyc_2008
2011-04-02
2011-04-02 08:21:24
by
dyc_2008
[
Vasp&Me
]
【求助】求教:模型大小与计算结果关系?
(金币≥50)
(6/75)
海湾
2011-03-30
2011-04-02 01:52:44
by
nll1988
[
Vasp&Me
]
【求助成功】弹性常数计算为什么用固定体积方法
(2/1131)
gleerat
2011-03-30
2011-04-01 23:26:55
by
valenhou001
[
MS
]
【求助】旋转操作问题 求助成功------
(4/686)
sssdashuai
2011-04-01
2011-04-01 21:31:30
by
sssdashuai
[
其他
]
【求助】分子计算模拟
(0/342)
Wuhe
2011-04-01
2011-04-01 21:00:25
by
Wuhe
[
MS
]
【求助】求助电脑硬件配置
(4/788)
mydragon
2011-03-25
2011-04-01 20:48:50
by
xueqiu
[
MS
]
【求助】合适的截止能和K的选取
(7/2112)
seek269
2010-12-29
2011-04-01 17:26:41
by
crystalgirl1
[
MS
]
【求助】WIN7 下安装MS后运行慢的问题
(2/493)
dare
2010-09-25
2011-04-01 16:41:08
by
youzhizhe
[
MS
]
【求助】dmol优化 你可能没注意到的问题,讨论正在进行中......?
(3/1476)
zsl_321123
2011-03-31
2011-04-01 16:13:01
by
acridine
[
MS
]
【求助】退火先后
(6/1208)
fu19871111
2011-03-25
2011-04-01 16:06:22
by
xujc1983
[
Vasp&Me
]
【求助】VASP 加电场的问题
(评阅+1)
(2/1105)
vasp001
2011-03-29
2011-04-01 16:06:12
by
vasp001
[
MS
]
【求助】ms 建模
(2/480)
一粟待海
2011-03-31
2011-04-01 12:32:28
by
houfeifan
[
MS
]
【求助】CASTEP计算磁性材料如何设计自旋
(1/1332)
lywhit
2011-03-31
2011-04-01 12:27:33
by
houfeifan
[
MS
]
【求助】解离能,吸附能求助
(3/2062)
wzh871115
2011-03-30
2011-04-01 11:43:26
by
fengshiquan
[
MS
]
【求助】dmol3可以计算周期性的晶胞吗?
(6/1917)
guolianshun
2011-03-31
2011-04-01 10:13:02
by
guolianshun
[
MS
]
【求助】Dmol3分析成键问题
(2/590)
涅磐BornFirn
2011-01-04
2011-04-01 09:37:41
by
guolianshun
[
Vasp&Me
]
【求助】vasp考虑自旋轨道耦合后,如何计算Partial charge density
(0/1540)
wujian198561
2011-04-01
2011-04-01 09:23:29
by
wujian198561
[
Vasp&Me
]
【求助】算氧原子dos时自旋打开与关闭差异怎么这么大?
(5/1824)
wanghui381
2011-03-29
2011-03-31 21:30:11
by
wanghui381
[
Vasp&Me
]
【求助】KPOINTS如何设置???
(4/2298)
ustbwgs
2011-03-31
2011-03-31 20:43:06
by
ustbwgs
[
MS
]
【求助】Dmol3 晶体分子红外光谱强度问题
(1/625)
guohui_Hao
2010-12-24
2011-03-31 20:09:58
by
yasistar
[
MS
]
【求助】Dmol3 晶体分子进行红外光谱计算
(1/1185)
guohui_Hao
2010-12-24
2011-03-31 17:43:33
by
guolianshun
[
MS
]
【求助】关于Dmol3的计算问题
(1/613)
lgl615427
2011-01-16
2011-03-31 17:21:31
by
guolianshun
[
Vasp&Me
]
【求助】请教:为什么未加vdw的DFT计算不能考虑长程作用?
(3/1089)
wang-lf09
2010-11-15
2011-03-31 17:09:07
by
jiewei
[
MS
]
【求助】计算出错
(1/524)
bingxing
2011-03-31
2011-03-31 17:05:34
by
dyc_2008
[
Siesta&
]
【求助】siesta 计算DOS应该注意什么问题
(3/3228)
minmin_0082003
2010-11-02
2011-03-31 16:41:09
by
hw45888792
[
MS
]
【求助】Dmol3能否计算得到红外峰?
(5/1562)
xiaojivan
2011-02-16
2011-03-31 16:26:16
by
guolianshun
[
MS
]
【求助】我用的DMOL3计算,怎么就不能画局域态密度
(2/620)
wenyu4
2011-03-13
2011-03-31 16:04:39
by
fengshiquan
[
MS
]
【求助】MS5.0中GULP计算中License错误问题
(1/452)
li_jinchun
2011-03-31
2011-03-31 15:44:30
by
li_jinchun
[
MS
]
【求助】请问下 怎么算锗晶体的解离能啊?
(3/833)
ghjfly
2010-11-19
2011-03-31 15:07:14
by
ioribest
[
Vasp&Me
]
【求助】vasp中弛豫问题
(4/1085)
gaods101@163
2011-03-28
2011-03-31 14:46:56
by
ioribest
12824
85/129
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