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热点
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售SCI一区T0P文章,我:8.O.55.1.O.5.4,科目全,可+急
s3fFTmArrBt6
2026-09-17
刚刚
[
Wien2k&
]
【求助】关于画态密度遇到的问题??
(1/597)
hanyanli0475
2011-01-11
2011-01-12 13:17:17
by
anin
[
MS
]
【求助】如何用Dmol3计算金属表面能??
(0/419)
clszxh02
2011-01-12
2011-01-12 13:12:16
by
clszxh02
[
Vasp&Me
]
【求助】OUTCAR中有关K点内容的理解
(4/1464)
ustbwgs
2011-01-10
2011-01-12 11:11:08
by
yzhang2010
[
MS
]
【求助】计算小分子表面吸附问题!谢谢
(6/1291)
jdy19862002
2011-01-04
2011-01-12 09:46:39
by
xfy0423
[
Vasp&Me
]
【求助】VASP计算结构处理工具
(3/901)
enola
2011-01-09
2011-01-12 08:50:29
by
enola
[
MS
]
【求助】频率谱是如何光滑的?
(0/229)
hhuwanghui
2011-01-11
2011-01-11 21:52:01
by
hhuwanghui
[
其他
]
【求助】fedora 14安装icc打不上patch
(2/338)
改王之王
2011-01-11
2011-01-11 18:08:57
by
改王之王
[
MS
]
【求助】Dmol K-piont 设置问题
(8/765)
amywj
2010-12-30
2011-01-11 17:18:20
by
fangyuan5687
[
MS
]
【求助】求助
(1/284)
convenient
2011-01-11
2011-01-11 11:48:57
by
xianggui7895
[
Vasp&Me
]
【其他】vasp5.2 group name
(1/288)
hlshi
2011-01-11
2011-01-11 09:47:45
by
hlshi
[
MS
]
【求助】MS缺陷模拟
(1/442)
bingxing
2011-01-10
2011-01-11 09:23:33
by
zd777
[
QE(Pwsc
]
【求助】CG style diagonalization ERROR,输入,输出文件,及错误如下
(0/844)
minmin_0082003
2011-01-11
2011-01-11 09:21:25
by
minmin_0082003
[
MS
]
【求助】热力学数据分析
(2/869)
材料小宝宝
2010-12-31
2011-01-11 09:09:08
by
材料小宝宝
[
MS
]
【求助】castep 建模
(7/2184)
哭泣的luotuo
2010-12-28
2011-01-11 09:00:26
by
薛金祥
[
MS
]
【求助】gamma al2o3 建模时遇到困惑 帮帮我
(2/530)
cuimingshan
2011-01-10
2011-01-11 08:22:55
by
cuimingshan
[
MS
]
【求助】smearing
(1/3248)
number1xu
2011-01-10
2011-01-10 22:14:24
by
frank_zhan
[
Abinit
]
【求助】请问Occupation matrix for correlated orbitals该如何理解
(0/547)
Local_Spin
2011-01-10
2011-01-10 20:06:54
by
Local_Spin
[
Vasp&Me
]
【求助】关于电子自洽
(3/1513)
lgxyz
2011-01-07
2011-01-10 20:04:40
by
sunyang1988
[
MS
]
【求助】CASTEP结构优化
(0/283)
akun22951
2011-01-10
2011-01-10 19:52:35
by
akun22951
[
Siesta&
]
【求助】siesta中怎样通过施加应变得到应力??
(2/535)
miaozhang
2011-01-10
2011-01-10 19:45:41
by
shxincui518
[
Vasp&Me
]
【求助】什么是fixed-spin-moment calculations(FSM)?可分析什么?VASP怎么做?
(5/1266)
zhjh888888
2011-01-08
2011-01-10 19:31:53
by
zhjh888888
[
MS
]
[关贴]
【原创】哪位仁兄做过gamma-al2o3,能否交流交流?
(评阅-2)
(0/395)
cuimingshan
2011-01-10
2011-01-10 16:51:03
by
cuimingshan
[
MS
]
【求助】计算AFM的半导体时参数怎么设置?
(0/331)
gougou531
2011-01-10
2011-01-10 15:23:56
by
gougou531
[
MS
]
【求助】在用LDA+U计算性质时出现错误
(0/371)
gougou531
2011-01-10
2011-01-10 15:06:46
by
gougou531
[
Vasp&Me
]
【求助】怎样计算表面能???
(0/384)
kmw.8668
2011-01-10
2011-01-10 13:14:23
by
kmw.8668
[
MS
]
【求助】问下MS discover 如何加力
(金币≥1)
(1/53)
不是人间焰火
2011-01-10
2011-01-10 12:28:13
by
xianggui7895
[
MS
]
【求助】紧急求助
(评阅-1)
(2/403)
convenient
2011-01-09
2011-01-10 12:24:28
by
xianggui7895
[
Vasp&Me
]
【求助】我编译出来的vasp可执行文件是否链接正确了?
(4/764)
zyj8119
2011-01-09
2011-01-10 12:04:06
by
zyj8119
[
MS
]
【求助】请高手指教啊!!
(4/748)
maxuesh
2010-12-26
2011-01-10 09:55:56
by
maxuesh
[
Vasp&Me
]
【求助】崩溃 VASP 90个小时
(5/920)
拓海1627
2011-01-08
2011-01-10 04:30:04
by
mooncakeaa
[
MS
]
【求助】CASTEP计算能量
(2/640)
liangping3881
2011-01-09
2011-01-09 22:58:37
by
souledge
[
MS
]
【求助】CASTEP能量不收敛?
(2/1166)
xianggui7895
2011-01-07
2011-01-09 22:55:57
by
souledge
[
MS
]
【求助】能用Materials-studio计算氧化物的表示导电性或与导电性相关的指标吗?
(0/681)
yppp
2011-01-09
2011-01-09 22:35:02
by
yppp
[
Vasp&Me
]
【求助成功】Vasp编译问题,换了一个编译器就好啦
(0/664)
yzh1977
2011-01-07
2011-01-09 22:26:03
by
yzh1977
[
MS
]
【求助】求教一下fp计算系统中各个物质所带电荷问题
(1/385)
xk6891
2011-01-08
2011-01-09 22:19:23
by
zzy870720z
[
MS
]
【求助】TS confirmation计算中出现的问题
(0/573)
charityqi
2011-01-09
2011-01-09 20:53:44
by
charityqi
[
MS
]
【求助】如何用MS查看高斯的计算结果
(2/700)
ter20
2011-01-07
2011-01-09 20:08:28
by
ter20
[
MS
]
【求助】如何计算化合物最可能构象
(0/440)
mountwar
2011-01-09
2011-01-09 19:50:49
by
mountwar
[
Abinit
]
【求助】为什么Abinit6.4.1等高版本的软件包算东西比以前的5.8.x版本慢那么多?
(5/1223)
frank_zhan
2010-10-30
2011-01-09 19:36:27
by
mazuju028
[
MS
]
【求助完毕】Windows下无法提交任务到Linux不运行
(5/654)
gongxd325
2011-01-07
2011-01-09 16:50:26
by
china1949
[
MS
]
【求助】MS安装
(11/1153)
龙牙山
2010-12-26
2011-01-09 16:31:25
by
amynihao
[
Vasp&Me
]
【求助】slab模型的电子结构计算
(5/2330)
nkleof
2010-12-16
2011-01-09 12:27:23
by
wei.ji
[
MS
]
[关贴]
【求助】求助empty bands 设置,请具体说明怎么设置。
(1/672)
g.s923
2011-01-09
2011-01-09 12:12:57
by
dlthl
[
Vasp&Me
]
【求助】请问vasp能不能算加磁场的情况
(1/1481)
tinkie0411
2011-01-06
2011-01-09 03:11:45
by
tinkie0411
[
Vasp&Me
]
【求助】请问哪位高手怎么用VSAP计算物质的能带结构和磁性
(5/1403)
zh060702012
2010-11-12
2011-01-09 00:23:15
by
liuxiaoe
[
MS
]
【求助】MS4.4计算显示问题
(
1
2
)
(10/1183)
aliceyu
2010-12-30
2011-01-08 22:37:16
by
lbambool
[
MS
]
【求助】c如何吸附在二氧化钛的表面
(
1
2
3
)
(20/1386)
guolianshun
2010-07-13
2011-01-08 22:12:26
by
zzy870720z
[
其他
]
【求助】ZnS易呈n型导电性还是p型?
(4/1429)
vaspstudy
2011-01-07
2011-01-08 20:32:00
by
bingmou
[
Vasp&Me
]
【原创】hit a member that was already found in another star的解决方法
(评阅+2)
(5/1172)
bingmou
2010-10-06
2011-01-08 20:10:53
by
bingmou
[
MS
]
【求助成功】急求linux中DMol3的inputfile脚本编写格式?
(2/634)
lwg020810
2011-01-07
2011-01-08 10:14:32
by
lwg020810
[
MS
]
【求助】dmol中间产物
(2/630)
charityqi
2010-12-29
2011-01-07 22:31:53
by
charityqi
[
QE(Pwsc
]
【求助完结】calculation = "relax" 改为 “vc-relax",
(11/1778)
minmin_0082003
2011-01-06
2011-01-07 22:02:50
by
zzy870720z
[
其他
]
[关贴]
【其他】招聘专家顾问及其奖励专帖
(
1
2
3
4
5
6
)
(评阅+10)
(50/1682)
zzy870720z
2010-06-02
2011-01-07 21:31:35
by
goldenfisher
[
MS
]
【求助】关于spin polarized的选项
(4/819)
dare
2011-01-06
2011-01-07 21:03:28
by
xianggui7895
[
Abinit
]
【求助】怎么确定abinit计算能带结构的费米能位置
(6/2305)
学员UKbkc5
2010-12-08
2011-01-07 19:50:43
by
frank_zhan
[
MS
]
【其他】磁无序怎么用MS建模型
(0/452)
piao2004ha
2011-01-07
2011-01-07 18:43:01
by
piao2004ha
【求助】Xcrysden在wien2k的使用问题!
(
1
2
)
(15/3003)
shxincui518
2008-12-17
2011-01-07 17:29:34
by
改王之王
[
MS
]
【求助】过渡态搜索
(0/445)
charityqi
2011-01-07
2011-01-07 15:31:26
by
charityqi
[
MS
]
【求助】超胞的内原子坐标问题
(3/714)
guolianshun
2010-09-03
2011-01-07 15:19:13
by
guolianshun
[
MS
]
【求助】castep模块在加压的过程中如何获得应力应变曲线
(2/1233)
qx08131989
2010-12-18
2011-01-07 14:36:05
by
truemantwo
[
MS
]
【求助】MS使用perl语言编程,怎么计算有机分子从水相运动到有机相的自由能变化?
(2/523)
5858797
2011-01-07
2011-01-07 13:09:19
by
5858797
[
Vasp&Me
]
【求助】请教如何做做电子态密度图
(1/408)
smile8932
2011-01-07
2011-01-07 12:40:50
by
0610240
[
其他
]
[关贴]
胶原建模
(评阅-2)
(1/260)
fu19871111
2011-01-07
2011-01-07 11:34:53
by
fu19871111
[
Vasp&Me
]
[关贴]
【求助】vasp 输出问题?
(4/671)
拓海1627
2011-01-06
2011-01-07 09:09:09
by
拓海1627
[
版务
]
【其他】关于专家顾问的问题讨论(这里已限制仅斑竹和专家顾问进,大家尽管发言)
(
1
2
3
4
)
(评阅+3)
(37/1961)
aylayl08
2010-10-20
2011-01-07 08:52:15
by
ylli
[
其他
]
【求助】细化
(0/160)
liql301
2011-01-07
2011-01-07 08:29:17
by
liql301
[
MS
]
【求助】MS建模后导出.celll文件出错是怎么回事
(8/1425)
夕阳西下
2011-01-06
2011-01-07 07:55:40
by
zzy870720z
[
Vasp&Me
]
【求助】vasp 态密度 波函数
(1/642)
ywyou
2011-01-06
2011-01-07 04:38:28
by
umklapp
[
Vasp&Me
]
【求助】一维或二维问题可以用ismear=-5么
(4/842)
小木虫于
2011-01-06
2011-01-07 04:35:25
by
umklapp
[
MS
]
【求助】关于MS其他模块的教程
(5/1128)
Excaliburn
2011-01-06
2011-01-06 21:48:27
by
lbambool
[
MS
]
【求助】大家看一下我的这个计算机配置行不行
(
1
2
)
(16/1714)
Excaliburn
2011-01-04
2011-01-06 18:28:26
by
gongjijun
[
MS
]
【求助】诡异的磁性
(5/938)
nodding
2011-01-06
2011-01-06 16:47:46
by
nodding
[
MS
]
【求助】求助,求助
(0/326)
dingwei8108
2011-01-06
2011-01-06 15:48:47
by
dingwei8108
[
MS
]
【求助】MS5.0能带计算问题?
(0/240)
ddang100
2011-01-06
2011-01-06 15:48:13
by
ddang100
[
QE(Pwsc
]
[关贴]
问题解决
(0/254)
minmin_0082003
2011-01-06
2011-01-06 13:00:08
by
minmin_0082003
[
Abinit
]
【求助】能不能在结构优化结束后立刻计算能带结构?
(3/705)
frank_zhan
2011-01-05
2011-01-06 12:19:41
by
frank_zhan
[
Vasp&Me
]
【求助已成功】VASP赝势中考虑不同的外层电子
(2/386)
xiaowu787
2011-01-06
2011-01-06 11:49:31
by
xiaowu787
[
MS
]
【求助】原子与分子物理学报怎么样
(15/3415)
liujie5631
2010-12-27
2011-01-06 10:38:49
by
hedaors
[
MS
]
【求助】纳米晶晶格常数变化表示。
(0/206)
liwh1990
2011-01-06
2011-01-06 10:13:14
by
liwh1990
[
MS
]
【求助】怎样画能带
(6/818)
convenient
2011-01-05
2011-01-06 09:55:04
by
convenient
[
其他
]
【求助】计算出来的掺杂能比较大,2 eV 左右,如何说服审稿人,该工作有实际意义
(0/364)
xh512
2011-01-06
2011-01-06 09:26:06
by
xh512
[
Vasp&Me
]
【求助】VASP
(6/755)
gmy1990
2011-01-03
2011-01-06 09:19:45
by
apple3260
[
MS
]
【求助】MS如何建立掺杂原子或者替位原子的模型
(1/1562)
夕阳西下
2011-01-05
2011-01-05 23:27:01
by
cg陈
[
MS
]
【求助】Barde charge 是什么东西?
(5/1330)
freshman8185
2011-01-05
2011-01-05 22:22:08
by
beefly
[
MS
]
【求助】请问在MS中怎么画出这个图?
(2/573)
缺心眼桌
2010-12-30
2011-01-05 21:18:40
by
夕阳西下
[
Vasp&Me
]
【求助】这样的图该怎么做
(1/357)
fulin
2011-01-04
2011-01-05 19:50:43
by
lzl8181
[
Vasp&Me
]
【求助】掺杂时有关能带的计算
(1/760)
wanglei200
2011-01-05
2011-01-05 19:35:10
by
lzl8181
[
MS
]
【求助】催化反应过程中能垒
(1/2858)
沉默是金8138
2011-01-05
2011-01-05 16:38:37
by
ellsaking
[
其他
]
【求助】pietty的使用:software caused connection abort!
(6/1238)
joannewanghf
2011-01-04
2011-01-05 16:24:51
by
joannewanghf
[
MS
]
【求助】计算完之后没有结果怎么办
(6/697)
liuhongge1
2011-01-04
2011-01-05 15:35:15
by
liuhongge1
[
QE(Pwsc
]
【求助】关于PWscf在机群上并行的问题
(15/2179)
暖秋
2010-12-08
2011-01-05 15:20:07
by
meng303
[
MS
]
【求助】castep计算dos时,返回文件有错
(1/221)
sendy
2011-01-05
2011-01-05 15:08:32
by
sendy
[
Vasp&Me
]
【求助】VASP 运行出现的问题
(
1
2
)
(13/916)
拓海1627
2010-12-30
2011-01-05 14:31:22
by
拓海1627
[
MS
]
【求助】声子计算
(金币≥10)
(7/121)
akun22951
2011-01-02
2011-01-05 14:20:52
by
akun22951
[
Vasp&Me
]
【求助】关于拟合得到体弹性模量&自旋极化&LDA+U等问题,望大家指点指点
(4/2581)
fzuvivi
2010-12-27
2011-01-05 14:15:49
by
zzy870720z
[
MS
]
【求助】N原子的能量计算
(6/1146)
zhanglx8632
2011-01-04
2011-01-05 13:09:01
by
zhanglx8632
[
Vasp&Me
]
【求助】禁带宽度的读取
(3/1680)
bananawuzhu
2011-01-05
2011-01-05 11:21:08
by
guolianshun
[
MS
]
【求助】固定部分原子的分数坐标
(0/759)
astrolia
2011-01-05
2011-01-05 11:01:27
by
astrolia
[
MS
]
【求助】如何把分子简化成球体?如何设置呢?
(1/375)
5858797
2011-01-05
2011-01-05 10:21:01
by
zorro1984
[
Vasp&Me
]
【求助成功】ENCUT 测试脚本出错
(2/417)
拓海1627
2011-01-05
2011-01-05 10:13:21
by
拓海1627
12818
93/129
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