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[热点] 售SCI一区文章,我:8.O.55.1.O.54,科目齐全,可伽急 1uaZt2kAZj2S 2026-10-31 刚刚
[其他] 怎么学习第一性原理 (0/718) ruoshuang 2011-06-08 2011-06-08 15:22:30 by ruoshuang
[Vasp&Me ] 计算功函时,如何解决超胞大小对于费米能级的影响? (0/547) first_yg 2011-06-08 2011-06-08 09:59:42 by first_yg
[MS] 【求助】关于表面吸附模拟中温度设定的问题 (金币≥50)(2/79) jdlongbing 2010-04-23 2011-06-07 15:34:25 by houfeifan
[热点前沿 ] 关于VASP自选耦合态密度的计算 (0/457) beyondstar 2011-06-07 2011-06-07 11:41:37 by beyondstar
[Abinit] 【求助】关于Born effective charge的问题 (3/1761) yy08 2010-10-31 2011-06-06 00:47:40 by iamikaruk
[Vasp&Me ] 【求助】vasp做表面结构    ( 1 2 ) (11/2264) chiqiong 2010-09-15 2011-06-04 09:07:12 by bnliu
[MS] [关贴]模拟 (1/461) 朱雪婷 2011-06-03 2011-06-03 21:21:31 by wzbhit
[MS] 哪个老板单独买了castep呢,有吗? (金币≥1)(6/125) zsl_321123 2011-06-02 2011-06-03 13:31:26 by njuswj
[MS] castep 建模的掺杂问题    ( 1 2 ) (11/2589) mk1599 2011-04-22 2011-06-02 15:50:34 by dalongmao
[MS] 关于potential energy和migtion energy (1/815) wwgaochao 2011-06-02 2011-06-02 12:41:45 by ?@?笑笑
[MS] 【求助】castep计算出错,spin-polarized (2/1223) seek269 2010-12-11 2011-06-02 11:22:29 by seek269
[MS] 关于掺杂 (5/967) 460104898 2011-05-30 2011-06-02 10:32:37 by x163_yu
[MS] 【求助】这是什么问题啊?怎么解决? (7/1039) cailugang 2010-12-03 2011-06-02 09:31:05 by fengya0785
[MS] 【求助】MS5计算多次失败 (6/1238) zzjzjnb 2010-11-28 2011-06-01 20:41:55 by lixiao85
[热点前沿 ] 能量低就意味着相变一定发生吗? (6/1500) babaleo 2011-05-30 2011-06-01 16:51:42 by dxcharlary
[MS] 【求助】表面悬挂键问题 (5/3038) shelay 2011-04-14 2011-06-01 16:19:40 by reddyzyy
[MS] 【求助】能带结构 态密度图 电荷结构图以及光学性质分析    ( 1 2 ) (18/3480) x163_yu 2011-04-11 2011-06-01 13:30:04 by 小草阳
[MS] 【求助】用castep如何画出计算静电势分布 (11/3992) yaodu 2011-04-07 2011-06-01 11:22:50 by dujunhui
[版务] [关贴]二零一一年五月份版主值日报道帖    ( 1 2 3 4 ) (评阅+5) (金币≥65535)(36/101) youzhizhe 2011-05-01 2011-05-31 18:57:53 by ellsaking
[Vasp&Me ] VASP的计算结果,都有哪些处理工具啊? (7/2346) dyc_2008 2011-05-24 2011-05-31 17:39:32 by enola
[其他] 多因素实验设计 求教 (1/804) songzi1030 2011-05-30 2011-05-31 16:52:32 by 枫菱飘落
[其他] turbomole能算晶体的能带和态密度吗? (0/454) scq123 2011-05-31 2011-05-31 16:38:41 by scq123
[MS] 收敛完成后,怎样判断其结果是合理的? (6/1002) Tea_Candy 2011-05-27 2011-05-31 16:32:39 by Tea_Candy
[MS] 【求助】关于DMOL中温度的设定问题 (2/782) hyliu0618 2009-10-07 2011-05-31 12:32:34 by yasistar
[MS] 【求助】MS5.0计算时需要联网吗 (5/1420) 飘在空中的雨 2011-04-05 2011-05-31 10:28:53 by zzy870720z
[MS] 有人做过MS的castep模块计算对内存的需求测试么 (0/587) chenweiguang 2011-05-31 2011-05-31 10:00:22 by chenweiguang
[MS] 【求助】Castep计算结果完成后,MS就打不开了 (7/1794) lhjms 2010-05-29 2011-05-30 20:52:47 by mingflower
[Vasp&Me ] 讨论下轨道上电荷计算问题 (0/301) hakuna 2011-05-30 2011-05-30 18:28:25 by hakuna
[MS] 关于碳纳米管振动态密度分析问题 (3/1397) wdliwei 2011-05-23 2011-05-30 16:28:43 by xiamg
[Abinit] 改进嵌入原子法-Modified Embedded Atom Method (3/1286) haode22 2011-05-29 2011-05-30 14:43:36 by jsheng5059
[Vasp&Me ] 半导体带隙 (9/2108) tider 2011-05-26 2011-05-29 17:34:39 by tider
[Vasp&Me ] 【求助】关于费米能级 (13/4999) solarman 2011-05-27 2011-05-28 18:26:15 by tider
[Vasp&Me ] 【求助】vasp里如何进行frozen phonon计算(在下初学者) (2/650) fliablepig 2011-01-08 2011-05-28 18:01:44 by zhang668
[MS] 【求助】关于优化时对称性是否加入的问题 能量的选择问题 赝势的选择问题 (5/2232) 随心意 2010-12-01 2011-05-28 13:24:01 by 贺仪
[其他] 【求助成功】收敛测试成功后计算的结果与实验的差值大吗? (2/640) lzl8181 2011-02-19 2011-05-28 11:40:17 by donggaomin
[其他] pressure derivative and the logarithmic derivatives of the total magnetic moment (0/357) weixp2008 2011-05-27 2011-05-27 00:44:58 by weixp2008
[Vasp&Me ] 关于吸附分子解离 (5/1739) kmw.8668 2011-05-22 2011-05-26 22:37:47 by goldenfisher
[Vasp&Me ] 【求助】有牛人做的vaspstudio,给的链接下不了,哪位虫友能再给传一份? (8/1487) lugang911 2010-05-30 2011-05-26 20:22:26 by 贺仪
[MS] CASTEP进行布居分析时遇到的问题 (3/2326) qiudong1009 2011-05-09 2011-05-26 17:12:18 by liuhongge1
[其他] 【求助】关于In2O3的氧空位坐标的问题 (9/2343) duanyan 2010-06-23 2011-05-26 17:07:34 by duanyan
[MS] 想用MS 画介孔结构的充放电图 (1/281) 依菲儿 2011-05-25 2011-05-26 14:24:42 by 依菲儿
[其他] 量子输运理论和纳米电子学模拟国际研讨会,暨第一届量子输运模拟讲习班【可以注册了】    ( 1 2 ) (评阅+5) (13/3937) zhangguangping 2011-04-18 2011-05-26 09:17:29 by 风萧萧栖
[Vasp&Me ] 能量 (3/666) kmw.8668 2011-05-24 2011-05-25 18:56:55 by kmw.8668
[Siesta& ] 在计算输运时显示电极的费米能为0,这似乎有点不正常 (0/384) 隆长江 2011-05-25 2011-05-25 17:13:30 by 隆长江
[MS] 【求助】In2O3 (6/774) yueya9113 2010-05-26 2011-05-25 17:05:18 by chuyong
[MS] 看不懂Dmol的输出文件,大虾指导一下! (0/402) Janboma 2011-05-25 2011-05-25 00:54:07 by Janboma
[MS] castep中的参数"use line search"和“convergence window”是什么意思? (0/1104) Janboma 2011-05-25 2011-05-25 00:46:55 by Janboma
[Vasp&Me ] 【求助】vasp算的键能与气相的不一样 (1/559) huangyc 2011-03-24 2011-05-24 20:20:50 by zsjan
[MS] 【求助】discover模拟复合材料表面相互作用需要分析哪些 (6/1807) TengKer 2010-06-04 2011-05-24 20:15:03 by franch
[MS] 【求助】表面氧空位设置及吸附氧气分子解离问题 (3/3649) houfeifan 2010-10-04 2011-05-24 20:07:55 by franch
[MS] [关贴]【求助】如何建立(TiO2)46 cluster 结构模型 (0/390) tandz 2010-06-15 2011-05-24 20:00:45 by tandz
[MS] ms55计算结果与ms5的不同? (11/1318) Janboma 2011-05-23 2011-05-24 17:24:06 by wzbhit
[Vasp&Me ] 【求助】VASP中的GW方法能计算能带吗? (5/1817) jsheng5059 2011-03-03 2011-05-24 11:51:41 by liuhuimeiwoo
[Vasp&Me ] 【求助】关于能带结构的GW修正 VASP (2/868) dfli1980 2010-07-12 2011-05-24 10:36:30 by yshl7237
[Siesta& ] 【求助】关于态密度DOS的图形问题?    ( 1 2 ) (11/2368) DYZ2009 2010-08-25 2011-05-24 10:23:21 by fengshiquan
[Siesta& ] 【求助】Transmission Coefficients    ( 1 2 ) (11/1930) 晶晶5937 2010-09-03 2011-05-24 08:47:16 by panjinbo87
[热点前沿 ] 【求助】pi-pi stacking DFT (4/1024) yqzhang6518 2010-11-08 2011-05-24 08:27:43 by yqzhang6518
[热点前沿 ] 【求助】合金团簇的遗传算法修改 (4/1300) mmily418 2010-11-16 2011-05-24 05:53:30 by cavediger
[MS] 【求助完毕】如何将MS的xtd结果文件中一系列的结构参数取出? (9/2780) gongxd325 2010-03-31 2011-05-24 01:14:32 by babaleo
[Vasp&Me ] 有关VASP计算费米面的问题 (0/768) chanlar 2011-05-23 2011-05-23 22:39:07 by chanlar
[Vasp&Me ] 【求助结束】结构优化很离奇,请问可能是什么原因?--初始构型不合理 (18/3932) 缺心眼桌 2011-03-28 2011-05-23 16:11:33 by 缺心眼桌
[MS] 【求助】求助Tetragonal CuO的结构参数 (8/878) gougou531 2010-12-15 2011-05-23 15:26:12 by 贺仪
[Vasp&Me ] rebuild_p4vasp for windows install.rar (评阅+1) (2/1356) oyljw 2011-05-18 2011-05-23 14:58:40 by cavediger
[MS] 【求助】各位大侠请问打算做第一原理计算,服务器配置情况及价格,越详细越好!谢谢! (3/1116) chllee 2011-03-12 2011-05-23 10:27:00 by zxrhuanan
[热点前沿 ] 谁有MS里面物质的晶体结构模型 (3/829) liujie1003 2011-05-22 2011-05-23 08:35:12 by zzy870720z
[MS] 【求助】剪刀算符的运用于gga (9/2582) longwangye 2011-03-08 2011-05-22 20:50:39 by stractor
[Vasp&Me ] 虚频对应的坐标 (2/755) wanglei200 2011-05-22 2011-05-22 14:52:16 by cavediger
[其他] 【求助】CSD中一晶体原子位置 (3/526) lzl8181 2010-08-24 2011-05-22 14:16:14 by 349158489
[Vasp&Me ] 关于俩物质的结构 (5/1345) kmw.8668 2011-05-20 2011-05-22 10:05:40 by hh19850402
[MS] 【求助】CASTEP怎样进行固定自旋计算? (5/1113) currentyoungman 2011-04-04 2011-05-21 22:29:17 by currentyoungman
[Vasp&Me ] 【求助】表面体系DOS结果粗糙    ( 1 2 ) (11/1876) nkleof 2010-08-05 2011-05-20 16:19:29 by nkleof
[MS] 【求助】MS安装出错 (5/1057) xk6891 2011-02-19 2011-05-20 13:23:53 by xk6891
[Vasp&Me ] 声子谱和声子能带 (2/1646) wanglei200 2011-05-19 2011-05-20 12:39:44 by enola
[MS] castep energy cutoff的设置 (2/1190) scq123 2011-05-19 2011-05-20 11:37:04 by scq123
[MS] 【求助】CASTEP 错误    ( 1 2 ) (12/2731) sheskybird 2010-09-18 2011-05-20 10:06:53 by hecking
[MS] 【求助】CASTEP计算磁性,有警告。什么意思? (7/2129) wh_xy 2010-12-29 2011-05-19 23:15:15 by songbone
[Siesta& ] ATK计算的结果,是在XYZ坐标下吗 (1/1348) 328756249 2011-05-16 2011-05-19 20:20:25 by minshiyi
[MS] 【求助成功】MS5.0安装问题求指教。 (8/1387) newdings 2011-01-16 2011-05-19 19:57:28 by flyingphoenix
[热点前沿 ] 由计算软件的出能带图的解释    ( 1 2 ) (13/2464) 贺仪 2011-04-24 2011-05-19 18:26:56 by 贺仪
[其他] 【求助】高分子材料专业模拟软件求助 (1ST强帖+1)(3/1251) zhu_meng 2010-12-11 2011-05-19 08:26:15 by xingshili
[MS] 【求助】掺杂碳管的总能量比纯碳管的高,是不是不可以掺杂? (5/961) zhanglx8632 2011-03-03 2011-05-19 02:49:43 by study163
[Vasp&Me ] 参杂原子占位与系统性能探讨 (1/532) 拓海1627 2011-05-16 2011-05-18 23:38:58 by 拓海1627
[其他] 弱弱问一个磁性方面的问题 (1ST强帖+1)(4/1602) q68 2011-05-18 2011-05-18 22:19:33 by identation
[QE(Pwsc ] 【求助】如何画一定能量范围内的电荷密度 (3/1541) skyscorpioa 2011-03-19 2011-05-18 20:51:40 by dereknash
[Vasp&Me ] 【求助】vasp计算光学性质没出现EPS和JDOS (2/1001) dingfengbo 2010-10-13 2011-05-18 08:48:01 by liliangfang
[热点前沿 ] 【原创】超硬材料设计理论方法邀请文章    ( 1 2 ) (17/2465) ylli 2010-11-30 2011-05-17 22:04:12 by liuziran
[热点前沿 ] 【求助】求助关于采用第一性原理计算晶面电荷密度的文章 (4/1633) 无名战士 2011-01-04 2011-05-17 21:22:39 by goldenfisher
[Vasp&Me ] 【求助】vasp运行出错 (6/3573) fengshiquan 2011-04-15 2011-05-17 19:48:19 by llg1987
[Vasp&Me ] 怎么在vasp中编译NEB? (金币≥1)(4/93) lsh1986914 2011-05-16 2011-05-17 11:20:24 by lsh1986914
[MS] 优化过程出现严重的震荡 (3/847) qiudong1009 2011-05-16 2011-05-17 10:58:23 by 尹珺加油
[Abinit] ABINIT 官网上提供的Windows版本和Linux版本 (0/835) lei0819 2011-05-17 2011-05-17 10:38:12 by lei0819
[MS] 问一个关于dmol计算PDOS的问题。 (4/1040) deadbook 2011-04-19 2011-05-17 10:35:25 by deadbook
[Vasp&Me ] 用vasp计算能带结构时报错 (5/2588) fly_elephan 2011-05-13 2011-05-17 10:13:23 by fly_elephan
[Vasp&Me ] 关于石墨烯的赝势 (2/1215) fly_elephan 2011-05-16 2011-05-16 16:02:35 by fly_elephan
[Siesta& ] 【求助】transiesta和tbtrans中的电压有什么不同 (5/2249) xmc212 2010-08-18 2011-05-16 15:22:51 by zhangguangping
[其他] 版主实习转正通过,散金币200。希望以后大家多讨论。。。。。    ( 1 2 3 4 5 ) (219/11448) zsl_321123 2011-05-12 2011-05-16 13:35:52 by hanpeng972
[Siesta& ] 【求助】SIESTA 中ATOM生成赝势测试后如何看赝势的好坏 (4/2013) 伐木工 2011-03-08 2011-05-16 12:46:05 by minmin_0082003
[MS] MS计算时无计算栏 (3/620) kuner 2011-05-15 2011-05-15 22:45:49 by yaodu
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