版块导航
正在加载中...
客户端APP下载
论文辅导
申博辅导
登录
注册
帖子
帖子
用户
本版
24小时热门版块排行榜
>
虫友互识
(228)
>
文献求助
(219)
>
休闲灌水
(158)
>
导师招生
(120)
>
考博
(73)
>
硕博家园
(46)
>
教师之家
(37)
>
论文投稿
(34)
>
绿色求助(高悬赏)
(30)
>
考研
(30)
>
基金申请
(23)
>
博后之家
(22)
>
招聘信息布告栏
(21)
>
公派出国
(20)
>
论文道贺祈福
(17)
>
找工作
(15)
申请当版主
|
存档区
|
应助排行
|
1ST强帖排行
小木虫论坛-学术科研互动平台
»
计算模拟区
»
第一性原理
订阅
管理团队
(金币库
94062.1
充值
)
主管区长:
月只蓝
小红豆
主管版主:
漫天飘雪
蛋蛋小童鞋
franch
杰出贡献者
专家顾问:
souledge
卡开发发
dxcharlary
jpchou
荣誉版主:
spur
zdhlover
wuchenwf
wuli8
aylayl08
zxzj05
nono2009
fegg7502
youzhizhe
zzy870720z
uuv2010
御剑江湖
yjcmwgk
liliangfang
ben_ladeng
cenwanglai
fzx2008
ljw4010
荣誉成员:
ym23
yjmaxpayne
xirainbow
watermall
ice_rain
study163
minmin_0082003
ylli
pro_junjie
ellsaking
mazuju028
zjuer
stractor
gzqdyouxia
zhang668
WDD880227
y1ding
9051
2/91
上一页
1
2
3
4
5
6
下一页
全部
热点前沿问题讨论
MS
Vasp&MedeA
Wien2k&FLAPW&ELK
Abinit
Siesta&Smeagol&Atk
QE(Pwscf)
资源
其他
版务
存档说明
提示:您目前浏览的是本版块存档区的帖子列表。
点击这里进入本版块最新列表
回帖排序
发表排序
刷新页面
|
交流
|
求助
|
资源
精华区
作者
最后发表
[
热点
]
有70后还继续奋斗在职场上的吗?
legendcd7688
2026-02-04
刚刚
[
MS
]
【求助】晶格优化完以后计算能带和态密度出错
(5/604)
liqian16
2010-04-18
2010-04-18 12:23:12
by
liqian16
[
Vasp&Me
]
【求助】在固定a,b轴时,如何弛豫离子位置和C轴长度
(8/971)
yq2240711
2010-04-14
2010-04-18 12:03:14
by
wangyujia
[
Vasp&Me
]
【求助】TiO2掺杂后dos图
10
(0/223)
wangjiajun
2010-04-18
2010-04-18 11:33:25
by
wangjiajun
[
Vasp&Me
]
【求助】电荷偶极密度图
8
(0/154)
020080730
2010-04-18
2010-04-18 11:25:34
by
020080730
[
MS
]
【求助】弹性常数的计算结果在哪个文件中
(7/623)
静峰
2010-04-16
2010-04-18 11:05:33
by
babaleo
[
Vasp&Me
]
【求助】there must be 1 or 3 items on line 2 of poscar
(4/2289)
vaspnew
2010-04-17
2010-04-18 09:43:31
by
zengxiangm
[
Vasp&Me
]
【原创】支持可视化VASP输入文件显示、生成的系统征集测试
(
1
2
3
4
)
(30/1014)
li_larry
2010-04-01
2010-04-17 22:42:39
by
li_larry
[
Siesta&
]
【求助】siesta优化
(3/382)
maomao-666
2010-04-10
2010-04-17 18:29:49
by
fengshiquan
[
MS
]
【求助】LDA+U
(
1
2
)
8
(14/1001)
dzhijie
2010-04-16
2010-04-17 18:15:36
by
zengxiangm
[
Siesta&
]
【求助】Siesta赝势文件的生成和测试判断标准
(
1
2
)
5
(14/2014)
wangle_xq
2009-12-10
2010-04-17 18:11:34
by
fengshiquan
[
其他
]
【分享】统计物理资料
(+0.5)
(评阅+2)
(3/611)
sandongyuwang
2009-08-13
2010-04-17 17:10:59
by
huangfumin
[
MS
]
【求助】ms选好一个面以后坐标原点是否可以移动
3
(2/440)
vaspnew
2010-04-17
2010-04-17 16:24:39
by
Hector8275
[
Vasp&Me
]
【求助】纳米管优化后结构散掉
(5/562)
bluejh
2010-04-02
2010-04-17 15:37:19
by
ddang100
[
Siesta&
]
【求助】siesta中的参数问题
(
1
2
)
(16/1082)
Huanhuan5360
2009-05-27
2010-04-17 13:21:18
by
zhangguangping
[
其他
]
【求助】如何计算费米面所包围的体积?
10
(0/233)
xwyan
2010-04-17
2010-04-17 12:36:09
by
xwyan
[
MS
]
【求助】discover fanshili
(6/578)
574384607
2010-04-15
2010-04-17 12:12:45
by
574384607
[
QE(Pwsc
]
【求助】VASP上的模拟转到pwscf上
1
(9/1113)
enola
2010-04-14
2010-04-16 23:44:13
by
enola
[
Wien2k&
]
【求助】影响弹性常数的参数?
5
(8/1297)
ufo991
2010-04-11
2010-04-16 23:28:52
by
ufo991
[
QE(Pwsc
]
【求助】急求助XCrySDen的安装
(
1
2
)
(14/1535)
niuli
2010-04-13
2010-04-16 22:35:54
by
bluewhale
[
Siesta&
]
【求助】请问siesta能否实现time-dependent DFT计算?请大侠们指教。谢谢!
(3/555)
caqhero
2010-04-08
2010-04-16 21:59:46
by
冯世全2009
[
Vasp&Me
]
【求助】lev00_2.45c无法打开CHGCAR
5
(7/671)
dazao
2010-03-01
2010-04-16 21:59:32
by
nright
[
其他
]
【求助】求最新版无机晶体结构数据库(ICSD)Findit软件!
(4/2126)
yxl7016
2009-11-23
2010-04-16 21:36:51
by
DME催化剂
[
Vasp&Me
]
【求助】VASP5.2算光学性质
(1/332)
lxbyf
2010-04-16
2010-04-16 21:31:18
by
lz830617
[
MS
]
【求助】Dmol3中getway的问题
5
(0/309)
luyongan
2010-04-16
2010-04-16 21:09:50
by
luyongan
[
MS
]
【求助】icsd的密码是什么?
(2/300)
yanbowang
2010-04-16
2010-04-16 20:38:54
by
lvquan006
[
MS
]
【求助】固定层数?
(6/495)
liang7035
2010-03-19
2010-04-16 19:21:27
by
huangnana
[
Siesta&
]
【求助】想在表面上加一个分子,是该加在真空层,还是其他的面上面?
(5/699)
minmin_0082003
2010-01-06
2010-04-16 19:14:51
by
huangnana
[
MS
]
【求助】dmol3算热力学稳定性
(0/430)
徐亮8090
2010-04-16
2010-04-16 17:01:43
by
徐亮8090
[
MS
]
【求助】dmol3算原子化能
(0/151)
徐亮8090
2010-04-16
2010-04-16 16:20:58
by
徐亮8090
[
MS
]
【求助】Materials Studio 5.0 安装打开后,提示MS_Visualizer 的lic过期,怎么解决?
1
(2/546)
googo66
2010-04-16
2010-04-16 15:03:04
by
googo66
[
MS
]
【求助】石墨烯MS画法
(4/495)
mimikao
2010-04-15
2010-04-16 14:14:46
by
ym23
[
MS
]
【求助】团簇的稳定性的判断需要考虑振动的频率吗?
(3/293)
ndxiaoxiao
2010-04-15
2010-04-16 14:09:17
by
ndxiaoxiao
[
Vasp&Me
]
【求助】QCUT= 5.42 a.u.)
(1/330)
学员Zi0BWe
2010-04-16
2010-04-16 11:42:34
by
dazao
[
MS
]
【求助】PI构建晶胞出错问题(问题已解决)
(4/571)
lufuwei
2010-04-14
2010-04-16 11:11:49
by
lufuwei
[
MS
]
【求助】MS算Homo LUMO问题
2
(2/295)
wanfei
2010-04-15
2010-04-16 11:09:00
by
wanfei
[
MS
]
【求助】Dmol中碎裂能的计算
10
(4/505)
liuzlin
2010-04-14
2010-04-16 11:02:12
by
liuzlin
[
Vasp&Me
]
【求助】vasp52-pbe0计算
(
1
2
)
(10/1179)
1984mjx
2010-04-13
2010-04-16 10:39:16
by
1984mjx
[
其他
]
【求助】ME中复合体系中单种原子的内能
(0/200)
xiaomizz22
2010-04-16
2010-04-16 10:30:41
by
xiaomizz22
[
Vasp&Me
]
【求助】软件medea
20
(5/817)
mengxiang5992
2010-01-20
2010-04-16 09:29:46
by
wo8165827
[
MS
]
【求助】Dmol3中如何加入修饰C60富勒烯的锂原子和吸附的氢分子?
(2/252)
xialoveyang
2010-04-15
2010-04-16 09:16:38
by
xialoveyang
[
MS
]
【求助】castep计算前加氢的问题
(0/173)
lvquan006
2010-04-16
2010-04-16 00:08:52
by
lvquan006
[
MS
]
【求助】新手求助ms计算那纳米结构问题
(1/200)
prince1000
2010-04-15
2010-04-15 20:27:13
by
prince1000
[
Vasp&Me
]
【求助】怎样从VASP的结果中读出HOMO-LUMO gap
2
(7/919)
xinqing98
2010-04-06
2010-04-15 19:49:40
by
njustlifeng
[
MS
]
【求助】Dmol中带隙的问题
(
1
2
)
(13/1311)
宏hong
2010-04-10
2010-04-15 19:22:01
by
宏hong
[
MS
]
【求助】优化面的能量
(1/235)
七龙珠
2010-04-15
2010-04-15 18:04:09
by
acridine
[
MS
]
【求助】Demol优化的若干问题求助
20
(4/490)
liuhuan2017
2010-04-14
2010-04-15 18:00:19
by
acridine
[
MS
]
【求助】Dmol界面计算问题
10
(0/188)
静峰
2010-04-15
2010-04-15 17:50:51
by
静峰
[
其他
]
【转帖】第九届国际凝聚态理论与计算材料学会议
(9/789)
zzy870720z
2009-12-06
2010-04-15 17:24:20
by
zzy870720z
[
MS
]
【求助】求ReP4的空间原子结构
10
(0/155)
shan204
2010-04-15
2010-04-15 15:08:50
by
shan204
[
MS
]
【求助】Nb2O5模型
(0/179)
liujie1003
2010-04-15
2010-04-15 14:06:36
by
liujie1003
[
Siesta&
]
【求助】siesta3.0安装后运行显示串行,如何编译为并行的问题
3
(3/405)
雁儿霏霏
2010-04-15
2010-04-15 11:14:38
by
springxa
[
MS
]
【求助】声子谱计算出错
5
(0/452)
zhang668
2010-04-15
2010-04-15 11:08:04
by
zhang668
[
MS
]
【求助】声子计算SCF步不动,但状态一直显示running
4
(2/350)
zhang668
2010-04-14
2010-04-15 11:04:41
by
zhang668
[
MS
]
【求助】top进程中出现kondemand/5?
2
(0/212)
姚姗姗
2010-04-15
2010-04-15 10:16:55
by
姚姗姗
[
其他
]
【求助】wt%与mass%区别,还有和at%转化
(6/35)
姚姗姗
2010-04-13
2010-04-15 10:11:49
by
姚姗姗
[
MS
]
【求助】求助ms建模问题
(8/590)
maomao-666
2010-04-02
2010-04-15 09:23:30
by
maomao-666
[
MS
]
【求助】castep的能量应取那个值?
(5/950)
xiaoboy185
2010-04-11
2010-04-15 09:11:18
by
B.C.Wang
[
MS
]
【求助】Ms与极化强度的联系
(2/306)
霍萌
2010-04-14
2010-04-15 09:07:44
by
B.C.Wang
[
MS
]
【求助】关于d轨道
(
1
2
)
(10/1622)
dongdong3881
2010-04-14
2010-04-15 09:01:20
by
study163
[
QE(Pwsc
]
【求助】pwscf作能带图时特殊k点的选择
(
1
2
)
(16/1275)
enola
2010-04-12
2010-04-15 08:36:06
by
enola
[
MS
]
【求助】castep做动力学计算
8
(2/270)
iamkz
2010-04-05
2010-04-15 00:57:26
by
babaleo
[
MS
]
【求助】请热心人进来看下
(
1
2
)
1
(10/628)
霍萌
2010-04-14
2010-04-14 22:50:27
by
水座
[
MS
]
【求助】请教关于能带结构的设置问题
(5/534)
lvquan006
2010-04-13
2010-04-14 22:11:38
by
lvquan006
[
MS
]
【求助】为什么我切出的界面总是不完整的
(3/252)
静峰
2010-04-13
2010-04-14 21:48:08
by
静峰
[
MS
]
【求助】怎么在win版MS下进行任务排队
(
1
2
)
(10/1060)
yangzhichem
2009-11-18
2010-04-14 21:32:10
by
zzy870720z
[
Vasp&Me
]
【求助】求VASP优化结果可显示软件
(2/306)
chuchu6816
2010-04-08
2010-04-14 21:28:52
by
nyoxd
[
MS
]
【求助】K替代Zn优化问题
(2/194)
xuhui1358816
2010-04-14
2010-04-14 21:24:49
by
xuhui1358816
[
MS
]
【求助】请问MS CASTEP 如何计算和查看每个原子的磁矩
(4/832)
yankai131
2010-04-13
2010-04-14 13:17:29
by
yankai131
[
Vasp&Me
]
【求助】关于优化精度
(4/472)
wanghui381
2010-04-13
2010-04-14 12:12:44
by
encke
[
Vasp&Me
]
【求助】vasp提高精度后再优化的参数设置
(9/1260)
405963512
2010-04-11
2010-04-14 11:56:24
by
zdd2008
[
MS
]
【求助】DMOL3 自旋极化计算
(0/233)
zhangnina626
2010-04-14
2010-04-14 11:20:27
by
zhangnina626
[
MS
]
【求助】dmol中DOS计算出现的问题
7
(3/347)
qqfly2003
2010-04-13
2010-04-14 10:44:45
by
arome712
[
MS
]
【求助】castep声子计算结果问题
2
(5/659)
zhanping
2010-04-08
2010-04-14 10:31:53
by
zhang668
[
MS
]
【求助】谁能详细的介绍一下原子间相互作用势啊 , 介绍参考书也行啊 !谢谢了 !
(2/304)
likehaidao
2010-04-13
2010-04-14 08:14:29
by
gavinliu7390
[
Vasp&Me
]
【求助】购买VASP
(8/1144)
zk2004707
2010-01-21
2010-04-13 21:55:47
by
bluewhale
[
MS
]
【求助】补丁打不上去
(3/273)
姚姗姗
2010-04-09
2010-04-13 21:48:42
by
tjyl
[
Wien2k&
]
【求助】求wien2k,版上以前的链接试了都下不了
(0/201)
ybyang
2010-04-13
2010-04-13 21:29:35
by
ybyang
[
Vasp&Me
]
【求助】求助:LDA+U的格式
(0/239)
keitapsp
2010-04-13
2010-04-13 21:20:11
by
keitapsp
[
MS
]
【求助】Dmol能否计算bulk modulus(体积弹性模量)
7
(1/368)
宏hong
2010-04-13
2010-04-13 20:06:02
by
zzy870720z
[
MS
]
【求助】Linux服务器安装MS时必须要启动图形界面导入Licenses吗
(4/454)
zhang668
2010-04-12
2010-04-13 19:25:26
by
g_xq96
[
MS
]
【求助】Castep和Dmol3的区别
(3/1746)
lvquan006
2010-04-12
2010-04-13 19:21:39
by
g_xq96
[
MS
]
【求助】castep 空带设置
(
1
2
)
(12/1326)
Hector8275
2009-10-16
2010-04-13 19:04:23
by
g_xq96
[
QE(Pwsc
]
【分享】Reduce memory usage
(4/539)
xirainbow
2009-09-14
2010-04-13 18:44:09
by
enola
[
其他
]
【求助】求助:Nd4Ca(SiO)4O的结构
10
(2/204)
vdmzsfj
2009-12-29
2010-04-13 15:58:09
by
vdmzsfj
[
MS
]
【求助】结合能的英文翻译
(3/699)
宏hong
2010-04-13
2010-04-13 15:05:27
by
ym23
[
MS
]
【求助】优化失败的原因?
(6/875)
liang7035
2010-04-03
2010-04-13 14:25:30
by
souledge
[
其他
]
【其他】as
(0/11)
fegnzaixie
2010-04-13
2010-04-13 14:12:47
by
fegnzaixie
[
MS
]
【求助】晶体的能量
(3/390)
七龙珠
2010-04-13
2010-04-13 13:06:21
by
zzy870720z
[
MS
]
【求助】第一性原理,密度泛函,从头计算的关系
(
1
2
)
(15/2923)
Hector8275
2010-01-18
2010-04-13 10:55:32
by
icebergerler
[
Vasp&Me
]
【求助】用split_dos,提示OUTCAR不存在
(2/395)
gleerat
2010-04-11
2010-04-13 10:47:42
by
mingyan988
[
MS
]
【求助】怎样安装MS5.0,谢谢
(9/817)
江海寄余生
2010-04-10
2010-04-13 10:17:56
by
wuli8
[
QE(Pwsc
]
【求助】pwscf能计算体变模量吗?
(2/257)
zhl2967
2010-04-12
2010-04-13 09:32:26
by
zhl2967
[
MS
]
【求助】castep计算CeO2(111)面,去除氧空位不收敛
(
1
2
)
4
(13/1307)
jdy19862002
2010-01-30
2010-04-13 09:29:18
by
jdy19862002
[
Vasp&Me
]
【求助】功函数的计算
(0/324)
mingyan988
2010-04-13
2010-04-13 08:37:29
by
mingyan988
[
MS
]
【求助】如何模拟扩散
3
(3/429)
golden22
2010-04-12
2010-04-13 06:32:51
by
qgqgrm
[
其他
]
【求助】关于晶体的吸附
(0/221)
lianxiaomi
2010-04-12
2010-04-12 22:17:00
by
lianxiaomi
[
MS
]
【求助】不同的原子,晶胞内位置等效该怎么办
(0/242)
wolfzsx
2010-04-12
2010-04-12 22:16:16
by
wolfzsx
[
其他
]
精华
III
:
**********版主评阅线,以下的帖子已阅,如有疑问请PM版主**************
(
1
2
3
4
5
6
..
17
)
(金币≥65535)
(163/1711)
wuli8
2008-11-20
2010-04-12 22:12:26
by
yjmaxpayne
[
Siesta&
]
【求助】关于体系initial-spin-scale的设置
(2/429)
zhzailan
2010-04-03
2010-04-12 21:50:41
by
搞理论的
9051
2/91
上一页
1
2
3
4
5
6
下一页
相关版块跳转
第一性原理
量子化学
计算模拟
分子模拟
仿真模拟
程序语言
查看
最后发表
发贴时间
按降序排列
按升序排列