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[
热点
]
280求调剂
Qq206./
2026-02-26
刚刚
[
Siesta&
]
【求助】不同lattice constant计算h2o的能量
5
(金币≥500)
(0/15)
fuzp
2009-08-11
2009-08-11 05:58:32
by
fuzp
[
MS
]
【求助】Dmol中如何用坐标建立团簇的构型
(3/353)
liuttgg
2009-08-08
2009-08-10 21:47:09
by
liuttgg
[
MS
]
【求助】MS中的晶体结构如何导出为cif文件
(3/1137)
学员TtYAjP
2009-08-10
2009-08-10 20:19:59
by
zw1985915
[
MS
]
【讨论】请教materials studio计算时对所建晶胞的原子数有没有限制?
(
1
2
)
(13/1171)
zi_shu
2009-05-13
2009-08-10 20:08:24
by
guifan
[
MS
]
【求助】掺杂的问题
(2/364)
hzy900211
2009-08-06
2009-08-10 19:17:42
by
hzy900211
[
Vasp&Me
]
【求助】求“Computer Simulations of Liquids” M.P.Allen&D.J.Lewis
(7/538)
limaojlu
2009-08-10
2009-08-10 17:58:06
by
limaojlu
[
MS
]
【求助】关于DMOL
(
1
2
)
(13/765)
乐乐9138
2009-07-30
2009-08-10 15:53:36
by
emma82
【求助】基本问题,如何指定力场(芳香族分子)
(7/475)
saikun
2009-08-07
2009-08-10 13:33:29
by
saikun
[
其他
]
【分享】麻省理工《量子力学》中文版下载
(15/1272)
zlf412
2009-08-08
2009-08-10 10:15:47
by
kenshin963
[
其他
]
【分享】凝聚态计算机模拟,Springer-2006年(转)
(16/936)
wuli8
2009-02-12
2009-08-10 07:18:31
by
lerel12345
[
MS
]
【分享】Alloy Theoretic Automated Toolkit
(1/376)
guifan
2009-08-09
2009-08-10 02:14:47
by
fegg7502
[
MS
]
【求助】castep计算能带
(9/804)
xiaohunhun
2009-08-07
2009-08-09 20:49:30
by
xiaohunhun
[
Vasp&Me
]
【求助】vasp计算表面电子功函数
4
(9/1119)
wwl5213384
2009-07-18
2009-08-09 16:50:15
by
020080730
[
MS
]
【求助】ATAT能否与MS连接
(0/345)
guifan
2009-08-09
2009-08-09 16:44:50
by
guifan
[
Vasp&Me
]
【求助】vasp计算出错,可能是小问题,希望大家不吝赐教
(
1
2
)
(10/871)
020080730
2009-08-07
2009-08-09 16:32:05
by
020080730
[
QE(Pwsc
]
【求助】倒空间的KS方程的维度
6
(2/202)
xirainbow
2009-08-05
2009-08-09 15:43:53
by
delinliu
[
MS
]
【求助】晶体生长问题
(2/195)
chen9110
2009-08-09
2009-08-09 15:35:19
by
chen9110
[
Vasp&Me
]
【求助】如何进行自旋—轨道耦合计算?
(3/642)
luolijin
2009-01-30
2009-08-09 11:58:01
by
chuzhaonan
[
MS
]
【求助】几何优化后晶体结构的键长键角计算
(5/823)
学员TtYAjP
2009-08-08
2009-08-09 09:28:06
by
qphll
[
其他
]
【求助】关于”spin-ploarized“和"spin-resolved"
(7/1757)
Wanghui6383
2009-08-06
2009-08-08 20:18:53
by
yzcluster
[
QE(Pwsc
]
【原创】号外!QE年内将实现GW/TDDFT!
(评阅+4)
(0/281)
xirainbow
2009-08-07
2009-08-07 18:49:39
by
xirainbow
【求助】[求助]sorption计算时,发生的是物理吸附还是化学吸附?
(9/622)
linglixia
2009-06-15
2009-08-07 17:36:55
by
linglixia
[求助]关于VASP做光学性质
(8/879)
bluce
2009-03-12
2009-08-07 16:48:50
by
beyondstar
[
MS
]
【求助】布里渊区的选取
4
(9/1185)
程伟686
2009-08-01
2009-08-07 16:04:50
by
wanglianli136
【求助】LDA+U(GGA+U)
(
1
2
)
(13/3049)
yzcluster
2009-02-15
2009-08-07 15:39:59
by
y1ding
[
Vasp&Me
]
[求助]求vasp中文手册
(1/527)
lizy715
2009-02-19
2009-08-07 15:39:47
by
zxzj05
[
Vasp&Me
]
【求助】vasp安装之后的错误!
(3/324)
405963512
2009-06-28
2009-08-07 15:37:29
by
ppaladin
[
Vasp&Me
]
VASP5.2发布了
(20/2674)
y1ding
2009-03-29
2009-08-07 15:36:46
by
fegg7502
[
其他
]
【求助】能够进行全电子第一性原理计算的“免费”code有哪些
(
1
2
3
)
(27/1123)
yxcai
2009-08-05
2009-08-07 15:32:14
by
xirainbow
[
其他
]
《自然》2008年度最佳论文 22篇pdf,免费下载(转贴)
(2/458)
wuli8
2008-12-31
2009-08-07 15:25:49
by
zhangyunli
[
Vasp&Me
]
VASP的windows版MedeA功能介绍
(7/750)
wuli8
2008-12-22
2009-08-07 15:23:39
by
zhangyunli
[
其他
]
【分享】免费下载1000本英文物理图书(BT种子)
(4/363)
wuli8
2008-12-10
2009-08-07 15:22:02
by
zhangyunli
[
Wien2k&
]
材料模拟计算软件WIEN2K(张 挺)
(9/1617)
wuli8
2008-12-08
2009-08-07 15:20:10
by
zhangyunli
[
其他
]
[资源]哈工大FTP
(22/2340)
wuli8
2008-11-28
2009-08-07 15:18:06
by
zhangyunli
[
Vasp&Me
]
【转帖】Compilation of VASP on Opteron/Rocks cluster Ametisti with Pathscale
(2/1000)
wuli8
2009-05-23
2009-08-07 15:14:10
by
zhangyunli
[
其他
]
【转帖】MPICH2简单的安装配置总结
(5/955)
wuli8
2009-05-25
2009-08-07 15:12:55
by
zhangyunli
[
其他
]
【转帖】实验性集群
(1/813)
wuli8
2009-05-31
2009-08-07 15:10:47
by
zhangyunli
[
MS
]
【求助】linux下,启动server和getway出现的错误。感谢!!!
7
(1/936)
jdy19862002
2009-08-07
2009-08-07 15:03:26
by
wuli8
[
Vasp&Me
]
【求助】ISPIN=2时PARCHG文件的绘图
(7/983)
chemofish
2009-08-02
2009-08-07 14:20:09
by
ztwang
[
QE(Pwsc
]
【原创】LSDA for antiferromagnetic state
(3/508)
xirainbow
2009-08-06
2009-08-07 12:39:40
by
xirainbow
【求助】画DOS图
2
(7/693)
ztwang
2008-08-12
2009-08-07 10:59:16
by
ynu88
【求助】用MS分析黄铁矿FeS2
(2/374)
cheeka
2009-02-23
2009-08-07 10:57:22
by
pzhcai0
[
MS
]
【讨论】MS不能计算自建的模型
(
1
2
)
(11/651)
jieweiwei
2009-08-06
2009-08-07 02:56:27
by
wenchenai
[
MS
]
【求助】如何建立AgZn3结构
5
(4/402)
lljbest
2009-08-06
2009-08-06 22:26:28
by
crante
[
MS
]
【求助】有机低聚物 能量 和弹性模量 计算用MS哪个模块比较合适?
(0/162)
d.east
2009-08-06
2009-08-06 10:49:36
by
d.east
[
MS
]
【求助】试用MS4.4,为何计算速度这么慢?
(
1
2
)
1
(12/615)
kugou521
2009-04-26
2009-08-06 09:07:27
by
qasd
[
Vasp&Me
]
【求助】如何计算 magnetic moment
10
(5/640)
kylin78
2008-10-15
2009-08-05 22:02:22
by
jghe
[
QE(Pwsc
]
【分享】US-PP 带来的问题;)
(0/157)
xirainbow
2009-08-05
2009-08-05 17:34:30
by
xirainbow
[
MS
]
【求助】Blend模块的使用
(0/202)
yitahutu
2009-08-05
2009-08-05 16:58:07
by
yitahutu
[
MS
]
【求助】Dmol3 计算 表面能
(2/301)
jianxian20
2009-07-26
2009-08-05 12:23:02
by
jianxian20
[
Vasp&Me
]
【求助】VASP安装过程中FFTW库的问题
(5/1109)
freshgirl
2009-08-04
2009-08-05 11:01:26
by
hlshi
[
Vasp&Me
]
【求助】非共线计算DOS的怪现象
(1/330)
miracle3130
2009-08-04
2009-08-05 09:52:41
by
hakuna
[
Vasp&Me
]
【求助】求VASP5.2资料
(
1
2
)
2
(12/832)
beyondstar
2009-08-01
2009-08-05 09:18:17
by
zxzj05
[
MS
]
【求助】图形的清晰度
(
1
2
)
(10/679)
bqx1984
2009-08-03
2009-08-05 09:17:47
by
zxzj05
[
Vasp&Me
]
【求助】VASP安装过程中ATLAS库的问题
1
(4/514)
freshgirl
2009-08-04
2009-08-04 22:42:26
by
hlshi
[
其他
]
【讨论】对bifunctional mechanism (BF) and synergistic effect (SE)的正确理解
(评阅+1)
(0/96)
xiaowandouer
2009-08-04
2009-08-04 20:57:00
by
xiaowandouer
[
Wien2k&
]
【求助】如何卸载wien2k
(6/608)
fanjing_83
2009-07-12
2009-08-04 19:52:04
by
Wanghui6383
[
Vasp&Me
]
【求助】求助: 态密度计算
(评阅+1)
(7/772)
iowapanda
2009-08-01
2009-08-04 10:30:30
by
whzhang81
[
MS
]
【求助】有关CASTEP
(5/532)
hzy900211
2009-08-01
2009-08-04 09:24:10
by
hzy900211
[
Wien2k&
]
【求助】intel ifort 编译器的安装
(8/1321)
xiaoqiu007
2009-07-21
2009-08-04 09:01:21
by
xiaoqiu007
[
MS
]
【求助】大家帮忙看看这个错误怎么消除
2
(3/409)
dawnlight
2009-08-03
2009-08-04 08:54:57
by
dali2006
[
MS
]
【求助】态密度图问题
(9/827)
liangw
2009-07-15
2009-08-04 08:21:01
by
fo3mt2
[
Vasp&Me
]
【求助】反磁性不给算
(1/176)
xiaoboy185
2009-08-03
2009-08-03 22:13:37
by
xiaoboy185
[
Vasp&Me
]
【求助】用vasp计算肖特基势垒
(5/916)
huijiany
2009-07-16
2009-08-03 20:06:26
by
liqiuyan
[
MS
]
【其他】ms突然关闭后的问题
(
1
2
)
(15/759)
zyj8119
2009-07-18
2009-08-03 20:03:03
by
chenzhao6239
[
Wien2k&
]
【讨论】【讨论】关于例子TiC的一个小疑惑??
(
1
2
)
(12/1016)
Wanghui6383
2009-04-13
2009-08-03 16:20:10
by
hlshi
[
其他
]
【其他】感谢fantasticqhl
(0/98)
luqing6879
2009-08-03
2009-08-03 15:53:07
by
luqing6879
[
QE(Pwsc
]
【分享】"Some Advice" from PW_forum(值得看)
(评阅+2)
(0/407)
xirainbow
2009-08-03
2009-08-03 13:10:51
by
xirainbow
[
QE(Pwsc
]
【求助】K点的选择
(
1
2
)
(10/907)
guizi~
2009-08-01
2009-08-03 11:37:00
by
guizi~
[关贴]
【原创】上海 组装服务器工作站 及配件专业供应商
(1/220)
caiduogao
2009-08-02
2009-08-02 23:39:08
by
zeoliters
[
Vasp&Me
]
【求助】vasp中在计算能带是的高对称点
(7/706)
xiaoboy185
2009-08-02
2009-08-02 20:50:48
by
六198
[
其他
]
【求助】怎样查找wien2k和vasp文献?
(
1
2
)
(13/965)
Wanghui6383
2009-07-31
2009-08-02 17:24:49
by
zhangyunli
[
其他
]
【求助】重金求助-wien2k和vasp文献,急急急!!!
(7/383)
Wanghui6383
2009-07-31
2009-08-02 14:50:53
by
Wanghui6383
[
Vasp&Me
]
【求助】vasp下怎么控制价态
(
1
2
)
(10/1709)
zhangyunli
2009-07-25
2009-08-02 14:49:41
by
zhangyunli
[
MS
]
【求助】smear与不加smear的能量可以比较吗?
(3/353)
ntrip
2009-07-27
2009-08-02 09:19:27
by
chenzhao6239
[
Vasp&Me
]
【讨论】AMIX的值是什么意思?
(2/477)
jugengfans
2009-07-17
2009-08-01 18:57:24
by
jugengfans
[
Siesta&
]
【原创】独家发布最新信息:ATK-SE2009.06发布
(评阅+5)
(7/1367)
zdhlover
2009-07-03
2009-08-01 17:09:19
by
sunray55
[
MS
]
【求助】计算化学势
9
(5/523)
程伟686
2009-08-01
2009-08-01 15:59:29
by
fah
[
Vasp&Me
]
【求助】如何算电荷密度差
(
1
2
)
(13/1405)
乐乐9138
2009-07-30
2009-08-01 15:23:08
by
woshilaoer8381
[
Siesta&
]
【求助】初涉atk(与本科专业相关不大)要了解哪些背景知识
2
(3/371)
jinxiaoyun
2009-07-27
2009-08-01 15:09:01
by
freshgirl
[
Siesta&
]
【求助】vnl_file.addToSample(h2o, 'h2o') 的详细解释?
(1/135)
fangyongxinxi
2009-07-31
2009-08-01 15:05:14
by
freshgirl
[
Vasp&Me
]
【求助】50金币求vasp5.2?
(5/536)
tfh00
2009-07-25
2009-08-01 11:40:17
by
wei.ji
[
Siesta&
]
【求助】如何考虑拉应力
(7/565)
fangyongxinxi
2009-07-08
2009-08-01 11:22:31
by
wei.ji
[
Siesta&
]
【求助】电极unit cell 大小设置(进一步)
(5/306)
fangyongxinxi
2009-07-16
2009-08-01 11:18:14
by
wei.ji
[
Siesta&
]
【求助】优化中心部分的过程和方法(附图)
(1/277)
fangyongxinxi
2009-07-19
2009-08-01 11:14:33
by
wei.ji
[
Siesta&
]
【分享】How to analysis CalculateAtomicForces, and relax under different bias
(0/215)
fangyongxinxi
2009-08-01
2009-08-01 10:48:30
by
fangyongxinxi
[
其他
]
[关贴]
二〇〇九年六、七月值班版主签到贴
(
1
2
3
4
5
6
..
7
)
(金币≥65535)
(60/468)
wuli8
2009-06-01
2009-07-31 20:10:52
by
freshgirl
[
MS
]
【求助】‘convergence tolerances are too tight’是什么意思?
(7/906)
buddy_84
2009-07-31
2009-07-31 19:42:42
by
gaoyuan1398
[
Siesta&
]
【求助】Siesta 计算Elastic constants
(4/829)
daisyggg
2009-07-01
2009-07-31 18:35:06
by
zyj_1989
[
Siesta&
]
【原创】原来自己是个问题大王
(评阅+1)
(2/270)
fangyongxinxi
2009-07-21
2009-07-31 18:23:09
by
zyj_1989
[
Abinit
]
【求助】求高斯出错类型汇总
(1/159)
luqing6879
2009-07-31
2009-07-31 17:46:16
by
wuli8
[
MS
]
【求助】无序固溶体建模问题
(6/770)
iamkz
2009-07-28
2009-07-31 17:16:15
by
iamkz
[
Siesta&
]
【求助】手册calculateOptimizedAtomGeometry中的一句话意思
3
(0/118)
fangyongxinxi
2009-07-31
2009-07-31 15:26:10
by
fangyongxinxi
[
MS
]
【求助】腐蚀计算
(5/567)
nicholasyp
2009-07-30
2009-07-31 12:20:59
by
whzhang81
[
其他
]
【求助】【求助】算出来的电荷密度图,杂化?
(3/347)
idoldog
2009-07-14
2009-07-31 09:14:04
by
wuyuxiah
[
MS
]
【求助】关于MS计算纳米材料的问题
(2/234)
sd5623
2009-07-29
2009-07-30 22:31:54
by
sd5623
[
Vasp&Me
]
【求助】如何对vasp的结果进行Bader电荷分析
(8/1748)
jghe
2009-07-26
2009-07-30 22:06:04
by
jghe
[
MS
]
【求助】Ms
(1/195)
liyangsdu
2009-07-30
2009-07-30 21:05:42
by
shelay
[
Vasp&Me
]
【求助】split_dos求助~
(9/721)
405963512
2009-05-22
2009-07-30 17:01:38
by
hakuna
[
MS
]
【求助】请教关于castep计算的模型构建问题
(9/609)
zhoujun8930
2009-06-14
2009-07-30 16:55:28
by
c25968
9051
40/91
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