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[热点] 基金正文30页指的是报告正文还是整个申请书 successhe 2026-02-19 刚刚
[MS] 【求助】错误提示 (1/530) zhenfeili 2011-01-20 2011-01-20 13:10:23 by zzy870720z
[MS] 【求助】物理吸附的态密度图 (5/1986) liujie5631 2011-01-19 2011-01-20 10:51:18 by hakuna
[Vasp&Me ] 【求助完毕】六方晶格下O2电荷密度为什么严重小？ (3/753) cenwanglai 2011-01-18 2011-01-19 19:00:48 by bingmou
[其他] 【求助】实验和理论结合的文献 (1/315) qkzh3091 2011-01-19 2011-01-19 18:54:48 by 志大才疏
[Siesta& ] 【求助】哪位有siesta-3.0-rc2呀？ (8/1650) 小木虫于 2011-01-18 2011-01-19 13:43:44 by zhangguangping
[MS] 【求助】银团簇结构用MS分析 (0/411) liuzhun168 2011-01-19 2011-01-19 11:47:57 by liuzhun168
[Vasp&Me ] [关贴]【求助】自动生成VASP 计算原始文件夹 (1/389) 拓海1627 2011-01-18 2011-01-19 11:08:47 by wo8165827
[MS] 【求助】大家用DMOL3算的C60分子的LUMO-HOMO带隙是多少啊？ (8/2201) piii700 2011-01-18 2011-01-19 09:53:11 by piii700
[Vasp&Me ] 【求助】请问neighbors.pl如何使用？如何得到团簇原子间的平均键长？ (1/265) piaoxue001 2011-01-18 2011-01-19 09:06:55 by piaoxue001
[Wien2k& ] 【求助】求助：在算电荷密度和x射线光谱遇到的问题 (6/1180) hanyanli0475 2011-01-04 2011-01-18 22:04:59 by lifang2009
[QE(Pwsc ] 【求助】dos脚本求助 (5/958) mqqzjut 2011-01-18 2011-01-18 20:41:15 by souledge
[Siesta& ] 【求助】利用ATK计算出的传输谱为什么有红黑两条曲线，谢谢！ (3/772) luckyheizi 2011-01-17 2011-01-18 20:25:07 by zhangguangping
[MS] 【求助】求助 MS 原子占位问题 (6/1527) dingwei8108 2011-01-14 2011-01-18 20:05:49 by dingwei8108
[MS] 【讨论】关于缺陷形成能 (5/1806) 学员H1RkcJ 2009-12-18 2011-01-18 17:00:01 by black_leopard
[Wien2k& ] 【求助】求助，作图时怎样将能带中两个带之间填充上颜色，如图 (5/756) lan徉yang 2011-01-16 2011-01-18 12:38:23 by anin
[MS] 【求助】磁性计算 (3/596) aliceyu 2011-01-18 2011-01-18 12:32:44 by aliceyu
[MS] 【求助】获得配位数的软件 (评阅+1) (4/940) mjjwhs 2010-09-07 2011-01-18 11:08:57 by amynihao
[MS] 【求助成功】RDF (5/1184) mountwar 2011-01-17 2011-01-18 10:03:39 by mountwar
[Siesta& ] 【求助】请问Siesta中如何计算材料的紫外可见吸收光谱？ (0/368) 肌肉博士 2011-01-18 2011-01-18 08:37:41 by 肌肉博士
[MS] 【求助】如何才能成功优化表面模型？？ (0/197) clszxh02 2011-01-17 2011-01-17 23:45:06 by clszxh02
[MS] 【求助】关于cell amorphous (0/301) mountwar 2011-01-17 2011-01-17 19:43:24 by mountwar
[MS] 【求助】ms里如何修改氢键的颜色和形式（直径大小，虚实线）？ (0/1523) tonytony823 2011-01-17 2011-01-17 16:36:40 by tonytony823
[MS] 【求助】castep问题 (5/1005) Janboma 2010-09-19 2011-01-17 15:52:32 by mjjwhs
[MS] 【求助】求助 B sheet and nanotube 的晶体结构 (5/421) xiaoboy185 2011-01-07 2011-01-17 13:07:32 by xiaoboy185
[MS] 【求助】如何将gjf文件导入到MS中 (5/677) xiaoboy185 2011-01-17 2011-01-17 13:07:16 by xiaoboy185
[Vasp&Me ] 【求助】一个有关结构优化过程中CONTAR的问题    ( 1 2 ) (14/1360) babaleo 2010-10-22 2011-01-17 09:24:20 by babaleo
[MS] 【求助】CASTEP结构优化轨迹文件FrameEnergy的疑问 (1/416) xianggui7895 2011-01-16 2011-01-16 19:44:23 by xianggui7895
[其他] 【求助】学习第一性原理必备知识有哪些？ (1/310) yellowstar 2011-01-16 2011-01-16 19:37:05 by zzy870720z
[Vasp&Me ] 【求助】有关POSCAR的问题！ (9/1145) 学员UKbkc5 2010-07-30 2011-01-16 19:09:05 by zzy870720z
[Vasp&Me ] 【求助】有关NM稳定性的问题！ (0/469) Gina88 2011-01-16 2011-01-16 17:53:07 by Gina88
[Vasp&Me ] 【求助】VASP+PHON算声子谱的简单问题 (2/470) 110327789 2011-01-15 2011-01-16 15:46:49 by gavinliu7390
[Vasp&Me ] 【讨论】Ti 和Zr 等hcp结构晶体的 POSCAR设定（3J） (4/2147) longmei_cn 2009-10-26 2011-01-16 15:11:54 by zugulitang
[Vasp&Me ] 【求助】如何根据cell文件写poscar    ( 1 2 ) (11/1780) xiaowu787 2010-11-02 2011-01-16 14:48:08 by zugulitang
[Vasp&Me ] 【求助】outcar2poscar 从VASP分子动力学的OUTCAR中提取POSCAR出错 (评阅+1) (10/1924) dragonlong 2010-12-23 2011-01-16 14:45:45 by zugulitang
[Vasp&Me ] 【其他】POSCAR里,数字的单位是什么    ( 1 2 ) (10/1980) ustbwgs 2010-12-02 2011-01-16 10:54:15 by sunyang1988
[MS] 【求助】2008sever系统下装不上MS5.5？急求助 (7/440) shelay 2011-01-05 2011-01-16 10:05:17 by shelay
[QE(Pwsc ] 【求助】运行d3时候出现的davcio的错误 (4/730) oxox6085 2011-01-11 2011-01-16 01:01:26 by oxox6085
[MS] 【求助】MS一断网计算就出错。。。 (7/995) freshman8185 2011-01-14 2011-01-16 00:27:19 by souledge
[Vasp&Me ] 【求助】请问用vasp做弛豫计算后哪里看其应力stress tensor呢？ (4/2223) liumiao05 2010-01-19 2011-01-15 23:46:29 by sunyang1988
[MS] 【求助】关于MS中用于高分子的模块问题 (0/394) champion939 2011-01-15 2011-01-15 23:07:23 by champion939
[MS] 【求助】怎样在晶胞中C-C单键的位置添加一苯环 (4/703) hjlyyc 2011-01-11 2011-01-15 22:08:33 by hjlyyc
[Wien2k& ] 【求助】请教如何用XCrySDen画3D Fermi surface？ (4/1625) corbin 2010-11-18 2011-01-15 18:56:20 by corbin
[MS] 【求助】请问高手，castep计算后，态密度图和波函数图怎么取得啊？ (2/474) tdne1984 2011-01-15 2011-01-15 12:23:16 by xianggui7895
[Vasp&Me ] 【求助】求助VASP文件 求助成功，可关闭 (0/356) gmy1990 2011-01-15 2011-01-15 11:17:06 by gmy1990
[Vasp&Me ] [关贴]【原创】【调查】如果开办VASP培训班，你最想学到什么？    ( 1 2 ) (10/2823) lyntea 2011-01-14 2011-01-15 10:39:21 by blacksky00
[Siesta& ] 【求助】关于atk收敛问题 (4/1085) kaypu 2010-12-06 2011-01-14 23:36:46 by kaypu
[MS] 【求助】Materials Studio 5.0 linux license安装出问题了 (3/1767) suyi20466975 2010-10-16 2011-01-14 23:04:36 by gszdj3699609
[MS] 【求助】怎么用ms给直径变化的单壁碳纳米管建模？ (6/1730) frank_zhan 2011-01-10 2011-01-14 22:53:35 by Tower.Tsu
[其他] 【原创】【我的故事】我与小木虫的相识、相知、相伴    ( 1 2 3 4 5 6 .. 9 ) (评阅+10) (85/1992) 夏小悦 2010-12-27 2011-01-14 22:38:33 by tantan2010
[MS] 【求助】求助 (4/333) convenient 2011-01-13 2011-01-14 17:19:49 by xianggui7895
[MS] 【求助】[font=宋体]CO2生成的I型水合物晶胞[/font] (0/194) zilang 2011-01-14 2011-01-14 17:19:32 by zilang
[MS] 【求助】如何用CASTEP做分层态密度图 (2/562) jgq880125 2010-11-28 2011-01-14 16:53:38 by liuhongge1
[MS] 【求助】关于MS4.4的一个问题    ( 1 2 ) (10/996) llg1987 2011-01-02 2011-01-14 14:52:05 by llg1987
[Vasp&Me ] 【问题征集讨论】CONTCAR中的原子名称说明行 (7/1687) youzhizhe 2010-12-25 2011-01-14 13:55:48 by ustbwgs
[QE(Pwsc ] 【求助】有关degauss的选取以及在计算电声作用量中的作用 (0/1300) 学员UKbkc5 2011-01-14 2011-01-14 13:38:58 by xijinyang
[Siesta& ] [关贴]【原创】有人用ATK软件算过GaN的能带吗？ (评阅-2) (0/406) 328756249 2011-01-14 2011-01-14 11:04:31 by 328756249
[其他] 【求助】xrysden不能用键盘输入 (4/791) 改王之王 2011-01-07 2011-01-14 11:01:21 by gzqdyouxia
[Vasp&Me ] 【求助】The distance between some ions is very small (18/3067) ustbwgs 2011-01-08 2011-01-14 10:22:42 by fzuvivi
[MS] 【求助】总是提交作业被非正常退出 (0/475) zhenfeili 2011-01-14 2011-01-14 09:37:24 by zhenfeili
[其他] 【求助】请指教：LMTO计算 (2/528) nancyhe 2011-01-13 2011-01-14 05:19:28 by nancyhe
[Vasp&Me ] 【求助】关于2d的graphene材料真空层的选取 (6/985) 学员UKbkc5 2010-12-09 2011-01-13 21:56:56 by frank_zhan
[MS] 【求助】符号怎么移动啊 (4/876) mk1599 2011-01-09 2011-01-13 21:45:56 by zd777
[热点前沿 ] [关贴]【求助】异质结 (0/267) mqqzjut 2011-01-13 2011-01-13 21:24:18 by mqqzjut
[Wien2k& ] 【求助】求助用WIEN2K计算core energy binding energy (0/282) xx2008 2011-01-13 2011-01-13 17:53:59 by xx2008
[MS] 【求助】请教怎样用MS建立Al70Ni15Co15的模型。 (0/221) wangla 2011-01-13 2011-01-13 17:27:23 by wangla
[Vasp&Me ] 【求助】界面结合能与外延择优取向 (5/1189) yq2240711 2011-01-10 2011-01-13 17:09:58 by wuyuxiah
[Vasp&Me ] 【求助】缺陷合成及其形成能计算 (0/543) black_leopard 2011-01-13 2011-01-13 15:52:19 by black_leopard
[Abinit] 【原创】abinit 又出新版本了 (评阅+1) (2/473) mrd-81 2011-01-11 2011-01-13 15:33:09 by yy08
[QE(Pwsc ] 【求助】cutoff 过大产生错误，运算停止，错误如下 (6/1228) minmin_0082003 2011-01-10 2011-01-13 15:31:58 by yy08
[MS] 【求助】如何快速查找到原子占位情况？ (2/953) kuailedandan 2011-01-12 2011-01-13 12:28:25 by xianggui7895
[Abinit] 【求助】请教 4x4x6 Monkhorst-Pack grid (3/1274) woshiqiube 2011-01-04 2011-01-13 11:48:50 by yy08
[MS] 【求助】MS活性炭可以建模吗？ (1/739) sunzhiguo 2011-01-12 2011-01-13 10:33:51 by 想飞的鱼85
[Siesta& ] 【求助】Could not LU factorize问题求助 (2/332) 太白击剑 2010-12-22 2011-01-13 10:26:12 by 思想家
[MS] 【求助】CASTEP的吸附dynamic以及吸附分子频率 (0/528) houfeifan 2011-01-13 2011-01-13 09:18:53 by houfeifan
[Wien2k& ] 【求助】请问用wien2k计算4T磁场下FeC合金的自由能和磁矩应如何设置 (1/506) tinkie0411 2011-01-09 2011-01-13 03:39:10 by tinkie0411
[Vasp&Me ] 【求助】VASP 计算能带处理程序运行提示错误 (0/353) 夕阳西下 2011-01-13 2011-01-13 01:16:43 by 夕阳西下
[MS] 【求助】MS能做这样的图形吗 (5/592) fulin 2010-12-28 2011-01-12 19:09:57 by 锐利的碎片
[其他] 【求助】关于化学键级与离子性的计算 (1/686) liuyusuc 2011-01-06 2011-01-12 15:55:12 by liuyusuc
[其他] 投票:  【其他】第一性原理版块需要女版主吗？[活动结束] (40/2181) cenwanglai 2010-11-26 2011-01-12 15:48:34 by hbcsucy
[热点前沿 ] 【求助】请问一个DFT的基础问题 (0/264) zsjan 2011-01-12 2011-01-12 15:20:27 by zsjan
[Wien2k& ] 【求助】关于画态密度遇到的问题？？ (1/542) 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？？ (0/365) 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 (4/1236) 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 (6/1095) 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 (3/720) enola 2011-01-09 2011-01-12 08:50:29 by enola
[MS] 【求助】频率谱是如何光滑的？ (0/194) 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 (2/262) 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 (8/600) amywj 2010-12-30 2011-01-11 17:18:20 by fangyuan5687
[MS] 【求助】求助 (1/226) convenient 2011-01-11 2011-01-11 11:48:57 by xianggui7895
[Vasp&Me ] 【其他】vasp5.2 group name (1/250) hlshi 2011-01-11 2011-01-11 09:47:45 by hlshi
[MS] 【求助】MS缺陷模拟 (1/373) 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 (0/773) minmin_0082003 2011-01-11 2011-01-11 09:21:25 by minmin_0082003
[MS] 【求助】热力学数据分析 (2/775) 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 (7/1664) 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 (2/437) cuimingshan 2011-01-10 2011-01-11 08:22:55 by cuimingshan
[MS] 【求助】smearing (1/3165) 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 (0/428) Local_Spin 2011-01-10 2011-01-10 20:06:54 by Local_Spin
[Vasp&Me ] 【求助】关于电子自洽 (3/1310) lgxyz 2011-01-07 2011-01-10 20:04:40 by sunyang1988
[MS] 【求助】CASTEP结构优化 (0/249) 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？？ (2/453) miaozhang 2011-01-10 2011-01-10 19:45:41 by shxincui518
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