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    [热点] 申请2026年博士 wangduo1127 2025-12-14 刚刚
    [Vasp&Me ] 【求助】如何计算表面能及功函数? (评阅+2) (1/266) lqxcts 2008-12-24 2008-12-24 15:32:57 by fegg7502
    [Siesta& ] SCI上能查到的引用过ATK的文章(2008年数据)1 (评阅+8) (1/210) Rosen-luo 2008-12-23 2008-12-24 15:16:42 by Rosen-luo
    [Siesta& ] Some information about ATK and VNL (评阅+6) (1/601) yipinchun 2008-12-24 2008-12-24 15:02:03 by yipinchun
    [Siesta& ] 经典文章推荐 (3/533) Rosen-luo 2008-12-23 2008-12-24 13:52:47 by giep2008
    [Siesta& ] SCI上能查到的引用过ATK的文章(2008年数据)2 (3/392) Rosen-luo 2008-12-23 2008-12-24 12:45:51 by csfn
    [MS] 【交流】关于向分子筛中添加小分子计算扩散的问题 (评阅+3) (2/104) raul0716 2008-12-22 2008-12-24 10:44:35 by raul0716
    【求助】任何做出t2g与eg劈裂的态密度 (8/1466) wysong 2008-12-10 2008-12-24 09:19:58 by wysong
    [MS] 【求助】MS中可否构建置换固溶体类的晶体结构? (4/1074) jaic-kit 2008-12-16 2008-12-24 08:29:26 by jaic-kit
    【求助】Windows Linux双系统    ( 1 2 ) (10/594) xttide 2008-12-23 2008-12-23 23:02:38 by xttide
    [MS] 【求助】MS在windows2003下的不能运行(50个金币) (评阅-19) (6/296) aaq2800 2008-12-23 2008-12-23 22:48:21 by aaq2800
    [Siesta& ] 【求助】NDR效应的原因 (评阅+1) (7/974) yuan888 2008-12-22 2008-12-23 22:13:59 by redhaier
    [MS] 请教一下,MS怎样才能升级到4.4版本 (评阅-2) (2/170) pashanhu105 2008-12-23 2008-12-23 20:27:46 by kuner
    [MS] [求助]ZnO晶胞中如何引入Cu离子掺杂 (7/712) sss3012 2008-12-17 2008-12-23 19:33:56 by aylayl08
    [MS] 【求助]】K点如何设置 (评阅+1) (3/509) sss3012 2008-12-22 2008-12-23 18:48:39 by css8170
    [Vasp&Me ] 表面计算求助 (评阅-2) (2/152) zhlc1985 2008-12-20 2008-12-23 18:45:36 by TIGERYZZ
    [Siesta& ] 【求助】Electrostatic difference potential的问题 (评阅+1) (2/125) anyipeng 2008-12-23 2008-12-23 17:18:57 by TIGERYZZ
    [MS] 求助 (评阅+2) (2/89) 风筝9680 2008-12-23 2008-12-23 13:53:40 by ghcacj
    请教缺陷问题,如何定义缺陷(杂质)的化合价? (评阅-2) (8/975) wangzj 2008-06-20 2008-12-23 10:47:03 by ztwang
    【求助】形成能问题 (9/1030) sunyongcan 2008-09-07 2008-12-23 10:03:27 by liluyan
    【求助】如何替换原子,不改变键长和键角 (评阅+1) (7/768) freshgirl 2008-12-22 2008-12-22 22:53:46 by qasd
    [求助]立方晶系的体模量如何计算?奖金币2! (评阅+1) (4/412) jolly 2008-12-19 2008-12-22 22:38:28 by zrfssh
    [Vasp&Me ] 【求助】Call ZHEGV failed?怎么解决? (评阅+1) (2/61) cuihang 2008-12-22 2008-12-22 20:11:59 by wuchenwf
    [Wien2k& ] WIEN2K--计算最准确的量化软件 (9/1742) wuli8 2008-11-25 2008-12-22 19:10:07 by 天空空
    [Siesta& ] 【请教】关于计算元素的基组设置 (评阅+1) (4/394) fan0221 2008-12-21 2008-12-22 18:38:17 by fan0221
    【求助】:跪求linux版本的materials studio (0/125) jingshanfeiyan 2008-12-22 2008-12-22 16:21:06 by jingshanfeiyan
    [MS] 求ms for linux的下载链接 (评阅-2) (0/122) trickle111 2008-12-22 2008-12-22 16:19:12 by trickle111
    [MS] 【讨论】用MS建立Ni3Sn时遇到问题 (评阅+3) (1/89) simon1226 2008-12-18 2008-12-22 13:34:11 by css8170
    [MS] 【求助】MS 计算气体在活性炭微孔内吸附[截止12.30号] (4/571) min7781 2008-12-12 2008-12-22 12:15:49 by min7781
    【求助】谁帮我分析一下这个态密度图? (评阅+2) (8/871) ocean08 2008-12-19 2008-12-22 11:19:06 by aylayl08
    [其他] 【讨论】有没有ftp有效的资源? (评阅+7) (0/123) yyx19840628 2008-12-22 2008-12-22 11:11:29 by yyx19840628
    【求助】请帮我看下这个结果 (评阅+1) (3/248) wwj_0905 2008-12-19 2008-12-22 10:20:13 by wwj_0905
    [其他] 【求助】求pgi7.2 以上的 license (评阅+2) (1/201) redhaier 2008-12-21 2008-12-22 09:42:19 by 灯塔守望者
    [求助] Lev00程序包 (评阅+1) (3/412) wenxuan5788 2008-12-21 2008-12-22 09:30:42 by y1ding
    [MS] 【求助】如何用MS建立一氧化碳分子 (4/850) ghcacj 2008-12-11 2008-12-22 09:21:42 by ghcacj
    【求助】:如何安装wien2k,wien2k好用吗    ( 1 2 ) (11/1545) ymyang008 2008-05-12 2008-12-22 08:02:18 by fansw1129
    [MS] 【求助】请教如何计算晶体的晶格能 (评阅+1) (0/164) wustliang 2008-12-21 2008-12-21 22:11:33 by wustliang
    [MS] [求助]如何在MS中建立水合阳离子的模型 (评阅+1) (1/138) cup_lee 2008-12-20 2008-12-21 22:01:54 by qasd
    [MS] 【求助】MS中Mullikon得到的charge和spin,还有HOMO轨道的等密度面的单位是? (0/121) wmm-11 2008-12-21 2008-12-21 20:36:23 by wmm-11
    [MS] [求助]CASTEP出错,请高手指教 (评阅+1) (2/491) wenxuan5788 2008-12-19 2008-12-21 13:09:36 by wenxuan5788
    [MS] [求助]界面能从理论上讲能否为负值? (评阅+1) (2/192) 干冰388 2008-12-20 2008-12-21 10:17:27 by 干冰388
    [MS] dolm3 遇到问题 ,求助高手 (评阅-2) (1/301) chenyang17 2008-12-20 2008-12-21 09:02:30 by acridine
    [MS] 【求助】Error in job preparation是什么错误? (评阅+1) (0/138) allenjobsf853 2008-12-20 2008-12-20 20:47:11 by allenjobsf853
    [MS] 【求助】LiAl合金模型构建 (2/113) wzyong123 2008-12-19 2008-12-20 15:54:37 by css8170
    [MS] 【求助】MS 的discover 分析 concentrantion profile (0/105) yyx19840628 2008-12-20 2008-12-20 12:13:38 by yyx19840628
    [Abinit] 【求助】用abinit怎么优化晶体体积 (8/677) xiaoxue7002 2008-12-16 2008-12-20 11:32:53 by xiaoxue7002
    [MS] 【求助】过渡态搜索的问题 (评阅+1) (0/141) 58153365 2008-12-20 2008-12-20 10:09:04 by 58153365
    【咨询】这个力收敛标准会不会太小 (5/314) ghzhong 2008-10-15 2008-12-20 02:23:59 by wuxiaoxia2008
    [MS] castep中如何结合Born有效电荷计算介电常数? (评阅-1) (0/305) fengtulip 2008-12-19 2008-12-19 21:36:14 by fengtulip
    【求助】我画得3D图,怎么不能用鼠标来修改了 (5/168) wwj_0905 2008-12-19 2008-12-19 20:11:29 by wuchenwf
    [MS] ms4.3怎么运行错误 (评阅-2) (3/245) yulifto8402 2008-12-19 2008-12-19 17:41:32 by dlyao
    [MS] MS 4.2的license (3/374) awpsr 2008-12-19 2008-12-19 17:03:54 by zhengjinde
    [Siesta& ] 做atk所需要的一些基础知识 (2/346) wzslg 2008-12-06 2008-12-19 16:24:45 by wzslg
    [Siesta& ] Atomistix ToolKit (ATK) 2008.10与Virtual NanoLab (VNL) 2008.10下载 (4/1336) Rosen-luo 2008-12-18 2008-12-19 15:05:02 by moueor
    [Vasp&Me ] 【求助】怎样看VASP优化完的晶体结构 (3/657) lxjuan 2008-09-20 2008-12-19 15:03:14 by zcyi
    [Vasp&Me ] 【求助】关于FFT-mesh (评阅+1) (0/104) channe 2008-12-19 2008-12-19 14:12:39 by channe
    【求助】ms4.3在linux下的安装中文说明 (2/236) yulifto8402 2008-12-19 2008-12-19 13:38:16 by zhengjinde
    [Siesta& ] 【求助】用vnl计算的问题 (评阅+1) (6/366) yuan888 2008-12-17 2008-12-19 13:10:55 by Rosen-luo
    [MS] 谁有ms4.3在linux下的安装详细过程啊?“ (5/338) yulifto8402 2008-12-18 2008-12-19 10:32:18 by dlyao
    [MS] 【求助】MS4.2不能计算 (7/267) awpsr 2008-12-18 2008-12-18 21:07:02 by awpsr
    [MS] [求助]MS 的Modify选项中的 charges 有什么作用 (1/118) sss3012 2008-12-18 2008-12-18 17:11:15 by aylayl08
    [MS] 【求助】怎么用Dmol3算出来的不同构象的能量一样呢? (0/97) wwj_0905 2008-12-18 2008-12-18 15:55:15 by wwj_0905
    [Vasp&Me ] [求助]怎么通过vasp建立La的赝势文件 3 (3/393) qktscdx 2008-07-31 2008-12-18 15:53:44 by liluyan
    [其他] 给大家推荐一个群 (1/84) dongdong3881 2008-12-18 2008-12-18 15:29:56 by wuli8
    [MS] [讨论]MS的中Modify菜单中有Charge editing (0/60) sss3012 2008-12-18 2008-12-18 15:09:07 by sss3012
    [Vasp&Me ] [求助]如何看每个元素所带的电量 (4/327) mermaid1128 2008-10-26 2008-12-18 14:18:59 by liluyan
    [MS] 【求助】有效离子半径 (0/85) jieweiwei 2008-12-18 2008-12-18 14:16:35 by jieweiwei
    [Vasp&Me ] 请教计算带电空位形成能时VBM怎么确定的 (1/232) chemofish 2008-11-13 2008-12-18 14:15:44 by liluyan
    [MS] 【求助】能量优化 (0/95) wwj_0905 2008-12-18 2008-12-18 13:48:58 by wwj_0905
    [MS] [求助]MS4.3 网关问题 (2/145) fah 2008-12-18 2008-12-18 12:10:42 by fah
    [MS] 【求助】Discover计算出错 (8/611) raul0716 2008-12-03 2008-12-18 12:03:23 by wangyuan00
    【求助】关于DFT (9/612) wwj_0905 2008-12-16 2008-12-18 11:24:30 by wwj_0905
    [MS] 求助:如何能得到原子坐标? (0/119) xutianjun 2008-12-18 2008-12-18 10:02:19 by xutianjun
    [MS] 【讨论】想谢谢gasd,回答我很多问题,能开贴给他金币吗? (0/51) yyx19840628 2008-12-18 2008-12-18 09:23:03 by yyx19840628
    [Vasp&Me ] [求助]求lev00的中文说明,主要用来做电荷密度 (1/312) cos60 2008-12-17 2008-12-18 09:15:01 by ApolloYang
    [MS] ms4.3里面的gaussian问题 (评阅-2) (0/135) zyj8119 2008-12-18 2008-12-18 09:02:07 by zyj8119
    [MS] 【求助】初学MS,请教一个建模问题 (4/604) channe 2008-10-07 2008-12-18 01:24:41 by min7781
    [MS] 求助: graphene建模 (3/538) 小小金书签 2008-10-28 2008-12-18 01:14:45 by min7781
    [MS] [求助]castep 优化碳纳米管 (3/411) gaussian08 2008-11-24 2008-12-18 01:04:42 by min7781
    [MS] 【求助】请大家帮忙计算反应式的反应焓 (2/124) xuelian172 2008-11-24 2008-12-18 00:07:21 by chenyang17
    [MS] 求助 Materials-studio 软件能否模拟金属配位键 (1/181) fpm_597 2008-12-17 2008-12-17 22:55:18 by qasd
    【求助】VASP收敛问题    ( 1 2 ) 10 (12/904) heshun 2008-11-24 2008-12-17 22:27:07 by stractor
    [QE(Pwsc ] [求助]pwscf编译    ( 1 2 ) (14/1261) huangyc 2008-11-21 2008-12-17 21:44:38 by superest
    [QE(Pwsc ] ./configure安装程序时,报错 (评阅-2) (4/646) ruixue 2008-12-10 2008-12-17 21:41:46 by superest
    [MS] 表面问题 (1/133) zhouzhongjunzzj 2008-12-17 2008-12-17 21:00:59 by yyx19840628
    [MS] 【求助】关于建模 (0/62) wyez 2008-12-17 2008-12-17 19:40:41 by wyez
    [MS] [求助]MS 3.2 for linux 的安装问题    ( 1 2 ) (11/564) bshliu 2008-07-09 2008-12-17 19:20:26 by shuyu2004
    [Vasp&Me ] vasp计算态密度问题 (5/849) yinwei_li 2008-11-17 2008-12-17 19:18:22 by 搞理论的
    [MS] 【求助】MS在Linux中的安装问题 (2/137) hdh912 2008-12-17 2008-12-17 18:14:17 by hdh912
    [MS] 【求助】如何提高MS中建模出来的图的分辨率 (评阅+1) (6/578) goaliman 2008-12-14 2008-12-17 16:54:58 by 搞理论的
    [其他] 求助 NiSi的晶体结构 (1/90) yqxuefei 2008-12-13 2008-12-17 15:44:16 by yqxuefei
    [MS] 【求助】MS4.2的完整License文件 (3/314) 大匠文莽 2008-12-17 2008-12-17 11:04:30 by q68
    【求助】如何实现 wien2k lapw0并行计算 (3/391) allawwp 2008-05-26 2008-12-17 10:20:57 by yichenliu
    [Vasp&Me ] [求助]vasp算出的电子云密度反映出共建键的强弱或者什么? 5 (0/157) leongxf 2008-12-17 2008-12-17 09:27:10 by leongxf
    [MS] 【求助】《固体能带理论》谢希德陆栋    ( 1 2 ) (13/848) 亚楠 2008-11-03 2008-12-17 09:10:08 by jackapple
    [MS] 【求助】 Discover 氢键 (7/557) tttl060 2008-11-19 2008-12-16 19:23:50 by yitahutu
    [MS] 【讨论】计算失败 成功 (0/63) jieweiwei 2008-12-16 2008-12-16 19:00:21 by jieweiwei
    [MS] 【求助】怎么看这个掺杂能级 (0/160) 程伟686 2008-12-16 2008-12-16 16:55:38 by 程伟686
    [MS] 【求助】关于提交作业 (0/69) wwj_0905 2008-12-16 2008-12-16 15:16:49 by wwj_0905
    [Siesta& ] 重新传vnl和atk说明书 (1/673) wzslg 2008-12-16 2008-12-16 15:13:53 by wzslg
    [MS] 花大量的金币请教解决远程控制MS计算的问题 (评阅-2) (6/636) caqhero 2008-12-13 2008-12-16 14:02:33 by zhengjinde
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