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[热点] 有没有人能给点建议 深蓝的天空 2026-01-15 刚刚
[MS] 关于碳纳米管振动态密度分析问题 (3/1078) wdliwei 2011-05-23 2011-05-30 16:28:43 by xiamg
[Abinit] 改进嵌入原子法-Modified Embedded Atom Method (3/1053) haode22 2011-05-29 2011-05-30 14:43:36 by jsheng5059
[Vasp&Me ] 半导体带隙 (9/1763) tider 2011-05-26 2011-05-29 17:34:39 by tider
[Vasp&Me ] 【求助】关于费米能级 (13/3877) 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) (2/468) 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 (5/1750) 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? (2/550) 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 (0/297) weixp2008 2011-05-27 2011-05-27 00:44:58 by weixp2008
[Vasp&Me ] 关于吸附分子解离 (5/1448) 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? (8/1202) 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 (3/1940) 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 (9/1861) 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 (1/226) 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) (13/3275) zhangguangping 2011-04-18 2011-05-26 09:17:29 by 风萧萧栖
[Vasp&Me ] 能量 (3/502) 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 (0/315) 隆长江 2011-05-25 2011-05-25 17:13:30 by 隆长江
[MS] 【求助】In2O3 (6/572) 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! (0/348) 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? (0/967) 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 (1/469) 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 (6/1188) 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 (3/3242) 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 (0/314) tandz 2010-06-15 2011-05-24 20:00:45 by tandz
[MS] ms55计算结果与ms5的不同? (11/1000) 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? (5/1523) 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 (2/738) 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 ) (11/1716) DYZ2009 2010-08-25 2011-05-24 10:23:21 by fengshiquan
[Siesta& ] 【求助】Transmission Coefficients    ( 1 2 ) (11/1467) 晶晶5937 2010-09-03 2011-05-24 08:47:16 by panjinbo87
[热点前沿 ] 【求助】pi-pi stacking DFT (4/856) 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 (4/1033) 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? (9/2308) 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 (0/710) 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 (18/2989) 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 (8/673) gougou531 2010-12-15 2011-05-23 15:26:12 by 贺仪
[Vasp&Me ] rebuild_p4vasp for windows install.rar (评阅+1) (2/1218) 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! (3/951) 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 (3/664) liujie1003 2011-05-22 2011-05-23 08:35:12 by zzy870720z
[MS] 【求助】剪刀算符的运用于gga (9/1884) longwangye 2011-03-08 2011-05-22 20:50:39 by stractor
[Vasp&Me ] 虚频对应的坐标 (2/634) 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 (3/394) lzl8181 2010-08-24 2011-05-22 14:16:14 by 349158489
[Vasp&Me ] 关于俩物质的结构 (5/1136) 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? (5/909) 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 ) (11/1367) nkleof 2010-08-05 2011-05-20 16:19:29 by nkleof
[MS] 【求助】MS安装出错 (5/868) xk6891 2011-02-19 2011-05-20 13:23:53 by xk6891
[Vasp&Me ] 声子谱和声子能带 (2/1504) wanglei200 2011-05-19 2011-05-20 12:39:44 by enola
[MS] castep energy cutoff的设置 (2/1052) scq123 2011-05-19 2011-05-20 11:37:04 by scq123
[MS] 【求助】CASTEP 错误    ( 1 2 ) (12/2091) 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? (7/1709) 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 (1/1240) 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。 (8/1092) 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 ) (13/1828) 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)(3/1028) 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? (5/742) 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 (1/458) 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)(4/1244) 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 (3/1323) 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 (2/853) 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 ) (17/1997) 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 (4/1282) 无名战士 2011-01-04 2011-05-17 21:22:39 by goldenfisher
[Vasp&Me ] 【求助】vasp运行出错 (6/3157) 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 (3/718) 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 (0/759) 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。 (4/823) 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 (5/2137) fly_elephan 2011-05-13 2011-05-17 10:13:23 by fly_elephan
[Vasp&Me ] 关于石墨烯的赝势 (2/1109) 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 (5/1783) 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 ) (219/9958) 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 (4/1572) 伐木工 2011-03-08 2011-05-16 12:46:05 by minmin_0082003
[MS] MS计算时无计算栏 (3/505) kuner 2011-05-15 2011-05-15 22:45:49 by yaodu
[MS] 【重点讨论】一个氧空位表面charge是不是要设为2(参与讨论就有机会赢取大礼包)    ( 1 2 3 ) (评阅+1) (27/4108) jdy19862002 2009-12-23 2011-05-14 15:35:28 by stractor
[其他] 【公告】荣誉成员申请标准及流程(2011版) (评阅+5) (0/703) zzy870720z 2011-05-14 2011-05-14 10:37:26 by zzy870720z
[Vasp&Me ] 用berry phase计算Born effective charge时,最后一步的正负号问题 (8/1641) byin 2011-05-07 2011-05-14 10:04:18 by liuhuimeiwoo
[MS] 【求助成功】请问perl怎么删除一个set呢?谢谢! (3/582) 水之源 2011-04-07 2011-05-14 08:43:18 by 水之源
[MS] 为什么没有做Sc 掺杂 TiO2 的第一性原理计算 (3/787) 飘在空中的雨 2011-05-11 2011-05-13 20:54:40 by lishufei
[其他] 求助:请推荐相变相关的物理教材 (评阅-2) (0/282) peng.029 2011-05-13 2011-05-13 16:25:21 by peng.029
[Vasp&Me ] 【求助】lev00运行出错 (1ST强帖+1)(8/1892) sxjsn1 2011-03-25 2011-05-13 14:48:03 by enola
[Wien2k& ] 【求助】虚拟机算wien2k突然变得特别慢 (5/1261) 改王之王 2011-03-24 2011-05-13 14:10:27 by xiao83
[Vasp&Me ] Berry phase计算极化时的周期性的问题 (4/606) byin 2011-05-06 2011-05-13 13:50:51 by byin
[QE(Pwsc ] 【其他】pwscf中的原胞体积计算! (4/1640) goldenfisher 2010-03-23 2011-05-13 12:07:45 by kuangfg1987
[MS] 【求助】关于形成能的计算 (2/721) Lucky2681 2011-03-22 2011-05-13 11:36:45 by 火柴天堂7909
[MS] 【求助】关于做电子密度图的问题 (2/637) clap_pl 2010-12-13 2011-05-13 11:04:22 by 274273
[MS] 【求助】氧化还原势能否计算,如何计算? (1/450) navyzhang 2011-03-24 2011-05-13 09:27:55 by navyzhang
[MS] 【求助成功】MS5.0中如何建立掺杂模型,谢谢 (2/575) jinbiandou 2011-04-08 2011-05-12 22:58:25 by mingflower
[MS] 【求助】demol能算差分电荷密度吗? (7/1442) liuhuan2017 2010-04-25 2011-05-12 22:44:39 by cg陈
[Vasp&Me ] 【求助】vasp的编译及运行效率问题    ( 1 2 ) (评阅+3) (11/1515) cqb3172 2011-03-01 2011-05-12 14:40:16 by yangprc
[MS] 【求助】问一个很愚蠢的问题CASTEP可不可以用来计算物质的形成能??? (7/1695) pengjiutian 2011-04-14 2011-05-12 11:25:05 by dujunhui
[热点前沿 ] 物质的形成能 (1ST强帖+1)(4/1145) stonezhoujun 2011-04-19 2011-05-12 11:08:22 by dujunhui
[MS] 关于结构优化问题 (3/1179) wuyan070987 2011-05-11 2011-05-11 23:04:11 by cg陈
[Vasp&Me ] 【求助】vasp态密度和能带图求助 (4/1357) 15093657516 2011-04-15 2011-05-11 20:02:37 by bingmou
[其他] 不知有没有人做过用格林函数微扰法计算半导体的点缺点的? (0/316) 发光的橘子 2011-05-11 2011-05-11 18:07:05 by 发光的橘子
[MS] 【求助】请问如何处理同一位置上有两种原子的情况? (3/532) mafei028 2010-04-25 2011-05-11 16:07:08 by ese
[其他] 请问什么软件可以计算同位素效应? (4/1202) buble 2011-05-10 2011-05-11 15:50:32 by buble
[Vasp&Me ] 【求助】xp下p4vasp打不开vasprun.xml (5/2124) lgxyz 2011-01-21 2011-05-11 15:49:16 by 贺仪
[Vasp&Me ] vasp加压计算 (2/1107) zhnono 2011-05-11 2011-05-11 14:37:46 by zhnono
[Vasp&Me ] 【求助】怎么不产生PROCAR 文件 (8/1922) xx2008 2011-01-24 2011-05-10 23:07:08 by songdewang
[MS] 不同的配置的电脑,收敛的迭代次数不同,能量计算结果也不同,可信么? (6/2296) coffey7835 2011-05-09 2011-05-10 19:57:11 by coffey7835
[Vasp&Me ] 请教一下各位关于如何在金属表面催化反应的计算中引入载体上基团的影响? (0/556) w793078324 2011-05-10 2011-05-10 15:43:15 by w793078324
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