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[热点] 售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急 1uaZt2kAZj2S 2026-11-02 刚刚
[Vasp&Me ] 【求助】画态密度图 (7/2364) xiaojie7783 2011-01-13 2011-01-25 13:10:16 by frank_zhan
[MS] 【求助】关于castep中力的测试！ (0/286) didi5158 2011-01-23 2011-01-25 09:16:17 by didi5158
[MS] 【求助】结构优化是的问题 (7/2168) wydzyx2003 2011-01-19 2011-01-25 06:25:06 by qphll
[热点前沿 ] 【求助】竞争吸附的问题 (1/1248) 低碳达人 2011-01-11 2011-01-25 06:13:09 by qphll
[其他] 【讨论】有没有人用crystal? (1/395) frank_zhan 2011-01-24 2011-01-24 22:58:01 by beefly
[热点前沿 ] 【求助】密度泛函与界面电子密度 (8/2608) 无名战士 2010-08-31 2011-01-24 19:36:04 by truewz
[MS] [关贴]【求助】审稿人的这两个问题怎么回答 (2/916) Julie9563 2011-01-23 2011-01-23 21:54:37 by smilehhm
[MS] 【求助】castep计算应力应变曲线结果文件中的两个stress tensor (5/3977) wanglianli136 2010-01-06 2011-01-23 21:42:47 by 25351048
[版务] [关贴]【其他】二零一一年一月份版主值日报道帖    ( 1 2 3 ) (评阅+3) (26/1414) zzy870720z 2011-01-01 2011-01-23 20:46:39 by mazuju028
[Vasp&Me ] 【求助】atomeye软件谁有呢 (1/442) ustbwgs 2011-01-22 2011-01-23 20:22:58 by y1ding
[Vasp&Me ] 【求助】K点设置问题 (3/794) taishasa 2011-01-22 2011-01-23 17:46:39 by taishasa
[Vasp&Me ] 【求助】计算带结构 (3/544) xx2008 2011-01-21 2011-01-23 15:02:42 by qiqi2926
[Siesta& ] [关贴]【求助】siesta的安装请教 (0/295) meimeinn 2011-01-23 2011-01-23 11:53:28 by meimeinn
[Vasp&Me ] 【求助】结构优化与静态计算的INCAR 的参数设置 (6/3830) xx2008 2011-01-19 2011-01-23 08:45:39 by songdewang
[其他] 【求助成功】求文献一枚。。。http://pubs.acs.org/doi/pdfplus/10.1021/jz100418p (1/521) qiqi2926 2011-01-22 2011-01-22 23:35:50 by sunyang1988
[Vasp&Me ] 【求助】谢谢 (1/263) xx2008 2011-01-20 2011-01-22 16:47:06 by 4010808
[MS] 【求助】怎样找castep结果中的原子位置 (0/351) 随心意 2011-01-22 2011-01-22 15:12:19 by 随心意
[MS] 【求助】如何设置网络回环啊 (15/3063) 水之源 2011-01-18 2011-01-22 14:07:54 by lbambool
[MS] 【求助】castep 搜索过渡态成功后，怎样确认这个过渡态是正确的？ (6/3057) jdy19862002 2010-12-31 2011-01-22 10:33:21 by jdy19862002
[其他] 【求助】稀土元素光谱计算方法 (5/3074) jsheng5059 2011-01-19 2011-01-21 18:45:30 by jsheng5059
[MS] 【求助】DMOL优化构型 (0/276) xiaoboy185 2011-01-21 2011-01-21 16:53:33 by xiaoboy185
[Vasp&Me ] 【求助】求助如何用vasp算应变和应力的关系 (2/2184) hiyangyue 2011-01-20 2011-01-21 16:08:53 by 虾米学习
[MS] 【求助】spin density (2/642) dlthl 2011-01-11 2011-01-20 20:58:30 by goldenfisher
[QE(Pwsc ] 【求助】生成赝式时出现“jjs wrong” 输入文件如下 (7/1575) minmin_0082003 2011-01-14 2011-01-20 20:56:37 by goldenfisher
[MS] 【求助】castep 光学性质计算    ( 1 2 ) (18/2838) spur 2011-01-10 2011-01-20 19:00:12 by awmc2008
[MS] 【其他】MS打开cif文件 (1/1977) myyeah123 2011-01-20 2011-01-20 18:39:45 by xianggui7895
[MS] 【求助】错误提示 (1/598) zhenfeili 2011-01-20 2011-01-20 13:10:23 by zzy870720z
[MS] 【求助】物理吸附的态密度图 (5/2379) 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？ (3/982) 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 (1/391) 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？ (8/2012) 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 (0/455) 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 (1/486) 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？ (8/2548) 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？ (1/312) 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 (6/1466) hanyanli0475 2011-01-04 2011-01-18 22:04:59 by lifang2009
[QE(Pwsc ] 【求助】dos脚本求助 (5/1162) 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！ (3/1020) luckyheizi 2011-01-17 2011-01-18 20:25:07 by zhangguangping
[MS] 【求助】求助 MS 原子占位问题 (6/1892) dingwei8108 2011-01-14 2011-01-18 20:05:49 by dingwei8108
[MS] 【讨论】关于缺陷形成能 (5/2187) 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 (5/932) lan徉yang 2011-01-16 2011-01-18 12:38:23 by anin
[MS] 【求助】磁性计算 (3/708) 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) (4/1159) mjjwhs 2010-09-07 2011-01-18 11:08:57 by amynihao
[MS] 【求助成功】RDF (5/1423) 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？ (0/425) 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？？ (0/243) clszxh02 2011-01-17 2011-01-17 23:45:06 by clszxh02
[MS] 【求助】关于cell amorphous (0/347) 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）？ (0/1669) tonytony823 2011-01-17 2011-01-17 16:36:40 by tonytony823
[MS] 【求助】castep问题 (5/1315) 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 (5/563) 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 (5/885) 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 ) (14/1780) 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 (1/491) 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？ (1/383) yellowstar 2011-01-16 2011-01-16 19:37:05 by zzy870720z
[Vasp&Me ] 【求助】有关POSCAR的问题！ (9/1445) 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！ (0/666) 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 (2/542) 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） (4/2566) 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 ) (11/2507) 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) (10/2427) 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 ) (10/2306) 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 (7/565) 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 (4/958) oxox6085 2011-01-11 2011-01-16 01:01:26 by oxox6085
[MS] 【求助】MS一断网计算就出错。。。 (7/1182) 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？ (4/2520) 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 (0/430) 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 (4/892) 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？ (4/1871) 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？ (2/576) 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 (0/446) 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 ) (10/3482) lyntea 2011-01-14 2011-01-15 10:39:21 by blacksky00
[Siesta& ] 【求助】关于atk收敛问题 (4/1374) 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 (3/2186) 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？ (6/2019) 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) (85/2602) 夏小悦 2010-12-27 2011-01-14 22:38:33 by tantan2010
[MS] 【求助】求助 (4/440) 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] (0/234) 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 (2/647) 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 ) (10/1221) 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 (7/2242) 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 (0/1436) 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) (0/464) 328756249 2011-01-14 2011-01-14 11:04:31 by 328756249
[其他] 【求助】xrysden不能用键盘输入 (4/996) 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 (18/3778) 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 (0/621) zhenfeili 2011-01-14 2011-01-14 09:37:24 by zhenfeili
[其他] 【求助】请指教：LMTO计算 (2/656) 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 (6/1203) 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 (4/1048) mk1599 2011-01-09 2011-01-13 21:45:56 by zd777
[热点前沿 ] [关贴]【求助】异质结 (0/305) 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 (0/350) 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。 (0/274) 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 (5/1436) 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 (0/608) 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) (2/593) 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 (6/1511) 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？ (2/1046) kuailedandan 2011-01-12 2011-01-13 12:28:25 by xianggui7895
[Abinit] 【求助】请教 4x4x6 Monkhorst-Pack grid (3/1494) woshiqiube 2011-01-04 2011-01-13 11:48:50 by yy08
[MS] 【求助】MS活性炭可以建模吗？ (1/850) 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 (2/440) 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 (0/616) houfeifan 2011-01-13 2011-01-13 09:18:53 by houfeifan
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