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[热点] 酰胺脱乙酰基 chibby 2026-02-09 刚刚
[MS] [已完结]求助：CASTEP计算中 Metal 选项的作用 (5/3674) pengjiutian 2011-04-21 2011-05-02 19:49:16 by x163_yu
[MS] 【求助】能带的K点路径设置 (8/3388) liuhongge1 2011-03-07 2011-05-02 14:29:33 by 1003307944
[MS] [已完结]禁带宽度 (1ST强帖+1)(2/970) zd2011 2011-04-28 2011-05-02 13:31:39 by well-known
[MS] 研究反应机理，结果发现表面上的吸附是物理吸附 (6/1181) liujie5631 2011-04-21 2011-05-02 09:18:13 by cavediger
[MS] windows 下MS 中 批量交作业计算 (2/471) juty136 2011-04-29 2011-05-02 08:17:06 by zzy870720z
[MS] [已完结]高压下对BeCN2晶胞进行几何优化 (1/550) zzjjungle 2011-05-01 2011-05-02 02:40:30 by jghe
[MS] [已完结]在K点优化完结构以后，计算能带出错提示，请大家帮忙！ (1/300) jdy19862002 2011-04-20 2011-05-01 22:07:57 by yaodu
[MS] 【求助】castep计算水分子的IR时出现负的频率，是什么原因？ (2/440) piaoxue001 2010-12-23 2011-05-01 21:44:07 by yaoyinhua
[MS] 【求助】表面层的问题 (评阅+1) (3/448) cxlnjust 2011-04-07 2011-05-01 21:14:17 by yaodu
[MS] 【求助】Dmol里的轨道截断条件与VASP中的截止能可以换算吗？怎么换算？ (5/1192) wang1234wxj 2010-11-16 2011-05-01 11:06:29 by wang1234wxj
[MS] [已完结]ms在linux上运行完以后的结果问题 (评阅+1) (2/383) interwc 2011-04-20 2011-05-01 10:24:51 by zsl_321123
[MS] [已完结]关于exothermicity的问题 (1/264) zhuguomin1 2011-04-30 2011-05-01 08:17:57 by zhuguomin1
[MS] 【求助】二氧化铈的能带结构图 (3/2500) 树欲静2009 2010-11-26 2011-04-30 22:33:41 by franch
[MS] 【求助】用castep计算掺杂AlN出了问题 (2/466) 拍拍熊出隐刀 2011-04-01 2011-04-30 17:10:06 by xd星期八
[MS] [已完结]可不可以沿X方向建立layer? (5/834) yq2240711 2011-04-29 2011-04-30 15:37:19 by yaodu
[MS] 分享一篇第一性原理计算的石墨烯和硼化氮复合材料 (评阅+2) (1/468) zsl_321123 2011-04-29 2011-04-30 09:06:32 by jinzhulin000
[MS] [已完结]higher symmetry&p1 symmetry (3/1390) qiudong1009 2011-04-29 2011-04-29 18:14:22 by fzx2008
[MS] [已完结]前辈们，刚接触CASTEP，虚心请教几个基础问题~~ (1/497) wxxvip 2011-04-29 2011-04-29 17:00:33 by souledge
[MS] 【求助】MS安装中gateway 的问题 (2/481) ese 2011-04-28 2011-04-29 16:54:37 by ese
[MS] [已完结]Dmol计算中K-point设置问题 (2/961) yufengjiayou 2011-04-28 2011-04-29 15:46:04 by yufengjiayou
[MS] 【求助】如何根据优化好的结构 计算合金的 晶格常数？ (2/916) rose_marry 2011-04-11 2011-04-29 12:15:10 by James_ever
[MS] [已完结]各位好心人，给一个MS5.0的ls_license_vs2008.dll下载链接吧 (1/538) xiaoqiu007 2011-04-29 2011-04-29 10:44:53 by zsl_321123
[MS] [已完结]surface energy 的问题 (1ST强帖+1)(2/534) zhuguomin1 2011-04-29 2011-04-29 10:04:55 by zhuguomin1
[MS] 请教各位高手，用CASTEP计算时，对于元素部分取代时如何 对比前后DOS？ (1/810) haoyp 2011-04-28 2011-04-28 21:39:53 by css8170
[MS] 【求助】咨询有关Dmol中Deformation charge differences介绍或计算的文献 (1ST强帖+1)(1/347) 天棚元帅 2010-07-16 2011-04-28 16:15:13 by zsl_321123
[MS] [已完结][关贴]用DMOL3可以算分子的荧光性质 (1/461) cg陈 2011-04-26 2011-04-28 15:40:55 by cg陈
[MS] [已完结]Dmol进行结构优化，calculate按钮是灰色的，怎么回事 (6/1410) qi-cheng 2011-04-26 2011-04-28 15:39:59 by qi-cheng
[MS] [已完结]DOS 态密度 怎么看？ (4/2404) yoyo103108 2011-04-28 2011-04-28 11:24:34 by yoyo103108
[MS] [已完结]收敛问题提示 (1/316) crystalgirl1 2011-04-23 2011-04-28 10:50:05 by crystalgirl1
[MS] [已完结]建立超饱的问题 (3/855) qiudong1009 2011-04-27 2011-04-28 10:23:42 by yaodu
[MS] dmol3 binding energy total energy (1/1154) scq123 2011-04-25 2011-04-28 10:23:39 by scq123
[MS] [已完结]关于费米能的计算问题 (3/538) ese 2011-04-27 2011-04-28 10:11:51 by yaodu
[MS] [已完结]计算TiO2表面缺陷~ (0/560) yoyo103108 2011-04-28 2011-04-28 09:40:01 by yoyo103108
[MS] 【求助】castep计算失败如何查找原因 (4/1360) handanfxp 2009-11-29 2011-04-27 23:06:02 by yaodu
[MS] 【求助】use symmetry or not (3/1225) mountwar 2011-04-03 2011-04-27 22:23:06 by yaodu
[MS] 【求助】求教，为什么加入Co元素后，光电导率会下降 (2/346) zhangzhiweia 2011-03-05 2011-04-27 21:41:55 by buct2010
[MS] 【求助】Dmol出现虚频，对后续性质计算有影响吗？ (9/2070) shengfengyu 2010-05-04 2011-04-27 21:39:48 by jinzhulin000
[MS] [已完结]搜过渡态查看虚频为什么不能点calculation (1/304) liujie5631 2011-04-19 2011-04-27 21:22:02 by yemiaoqiang
[MS] 【求助】MS5.0中Morphology模块中AE模型 (2/917) angelfirst 2010-09-09 2011-04-27 21:09:14 by franch
[MS] 【求助】dmol中的“有效势”和"轨道电子密度"这两个输出结果在哪？ (1/389) zsl_321123 2010-05-28 2011-04-27 19:30:57 by zengfp_buct
[MS] 【求助】dmol 计算参杂过渡元素吸附 (1/226) lishufei 2010-10-08 2011-04-27 19:17:58 by zengfp_buct
[MS] 【求助】Dmol性质计算后如何分析 (3/739) nnwang 2011-04-05 2011-04-27 19:06:18 by zengfp_buct
[MS] [已完结]MS在集群上安装问题 (1/253) xiaohuatian 2011-04-27 2011-04-27 16:22:55 by youzhizhe
[MS] [已完结][关贴]关于Al3Ti-LI2晶胞的构建问题。。。加上对称性后跟文献上描述的不一样。 (0/1681) zfy19861010 2011-04-27 2011-04-27 14:13:15 by zfy19861010
[MS] [已完结]有关体变模量的问题 (5/1151) nwx_ky 2011-04-25 2011-04-27 12:19:59 by babaleo
[MS] [已完结]求助 (0/245) cocoling 2011-04-27 2011-04-27 10:49:52 by cocoling
[MS] 【求助】MS问题 (5/520) cmdrz 2011-04-08 2011-04-27 10:41:50 by franch
[MS] [已完结]生物体怎样计算磁性 (0/251) qianxia 2011-04-27 2011-04-27 10:27:14 by qianxia
[MS] 【求助】CASTEP里温度对结构的影响怎么做 (7/1978) bb20052006 2010-05-19 2011-04-27 10:10:57 by bjdyadx
[MS] [已完结]gallium金属的坐标查不到 (2/299) kexin74 2011-04-26 2011-04-26 23:31:41 by howberg
[MS] [已完结]嵌入原子势（EAM） (3/961) seyou 2011-04-26 2011-04-26 21:20:11 by seyou
[MS] 【求助】弱弱的一个问题，请问怎么在ＭＳ中画氢自由基和氢原子 (1/1689) xiaoqian830606 2011-02-25 2011-04-26 19:23:16 by wzh871115
[MS] [已完结]在castep中如何计算Mg表面吸附的氢原子的振动频率？ (0/1347) 729267452lgl 2011-04-26 2011-04-26 16:03:50 by 729267452lgl
[MS] 探讨石墨烯带隙与超包形状的关系？ (9/1349) frank_zhan 2011-04-19 2011-04-26 12:27:29 by 贺仪
[MS] [已完结]在castep里怎么计算charge density（电荷密度）呢？ (1/1769) frank_zhan 2011-04-26 2011-04-26 10:42:01 by yaodu
[MS] 【求助】ms中如何假如势函数，比如EAM，比如自己修改过的势函数。    ( 1 2 ) (12/2492) hooge 2010-10-11 2011-04-26 10:05:06 by hooge
[MS] 【求助】何处可以查到无极小分子的键长和键角？ (1/352) suyi20466975 2010-12-24 2011-04-26 10:03:20 by suyi20466975
[MS] 【求助】计算不收敛 (3/612) convenient 2011-03-21 2011-04-26 09:48:04 by convenient
[MS] 【求助】磁性 (4/479) meimeinn 2011-01-16 2011-04-26 09:19:48 by meimeinn
[MS] [关贴]【求助】请问用MS如何建立离子 (1/1087) 水之源 2011-04-14 2011-04-26 08:45:18 by 水之源
[MS] 【求助】MS中color maps设置时的问题 (1/948) shiyiwenren 2011-01-07 2011-04-26 08:43:39 by shiyiwenren
[MS] [已完结]诚问怎么给空位加电荷？    ( 1 2 ) (16/2370) wwgaochao 2011-04-23 2011-04-26 04:46:03 by stractor
[MS] [已完结]关于稀磁半导体的磁性分析 (3/882) dragon0508 2011-04-25 2011-04-25 23:19:35 by buct2010
[MS] 【求助】求助离子液体建立盒子是的参数 (8/1108) 萱月琪琪 2011-04-11 2011-04-25 22:50:49 by cavediger
[MS] [已完结]dmol 如何计算磁矩 和 每个原子各轨道的电荷 (0/374) yshl7237 2011-04-25 2011-04-25 22:46:07 by yshl7237
[MS] 【求助】固体晶格中各热力学量的物理意义 (5/1227) lgl615427 2011-04-13 2011-04-25 20:18:10 by lgl615427
[MS] [已完结]对于top位吸附，初始放置的原子键长不同，收敛值也不同 (2/329) kyhk0722 2011-04-25 2011-04-25 16:43:01 by kyhk0722
[MS] 【求助】那位大侠用过ONETEP 请教 (2/483) wangth08 2011-01-10 2011-04-25 16:27:06 by 花魅山青
[MS] 【求助】请教高手，能带图为什么是红色的？标志的beta？这是怎么回事呢？ (13/1387) 尹珺加油 2011-03-18 2011-04-25 14:47:20 by 尹珺加油
[MS] 【求助】castep计算吸收谱异常的原因 (8/894) wuli8 2010-04-12 2011-04-25 13:29:54 by cenwanglai
[MS] 【求助】电子密度图怎么画成这样子呢 (7/1478) 姚姗姗 2010-11-01 2011-04-25 12:22:54 by suyi20466975
[MS] [已完结][关贴]在CASTEP中用calculation计算时老是出现的错误提示 (2/886) 小珂珂 2011-04-25 2011-04-25 10:50:56 by awmc2008
[MS] [已完结]帮帮忙，急用 (0/167) nwx_ky 2011-04-25 2011-04-25 10:47:38 by nwx_ky
[MS] 【求助】关于结构优化 (7/1050) 05111034 2011-04-15 2011-04-25 08:58:59 by 05111034
[MS] 【求助】mulliken population物理含义 (5/3786) wzh上善若水 2010-07-26 2011-04-25 08:30:02 by liangziguangxue
[MS] 【求助】请问 用CASTEP怎么建立In2O3的模型 立方铁锰矿结构怎么建立 (1/598) chuyong 2011-04-13 2011-04-24 21:39:47 by franch
[MS] 【求助】将高斯中的mol格式的文件导入MS以后，要做castep计算，还要做什么？ (2/687) candyji 2011-02-17 2011-04-24 21:33:52 by franch
[MS] [已完结]求助：这几项能量值的区别在哪里 (4/370) pengjiutian 2011-04-22 2011-04-24 21:14:59 by franch
[MS] [已完结]dmol 算轨道问题 (0/308) yshl7237 2011-04-24 2011-04-24 20:19:14 by yshl7237
[MS] [已完结]在GULP模块中计算某一种元素的声子态密度 (0/399) li_jinchun 2011-04-24 2011-04-24 19:39:38 by li_jinchun
[MS] 用origin怎么画能带图 (0/1095) mk1599 2011-04-24 2011-04-24 16:11:51 by mk1599
[MS] [已完结]MS能否计算远红外的反射谱？ (0/222) freshman8185 2011-04-24 2011-04-24 11:27:39 by freshman8185
[MS] 【求助】dos图分析求助 (2/329) convenient 2011-01-06 2011-04-24 10:12:56 by buct2010
[MS] 【求助】castep 结构优化 (3/1039) 飘在空中的雨 2011-04-11 2011-04-23 20:48:13 by yaodu
[MS] 【求助】如何实现晶包掺杂2个过渡金属原子 (金币≥20)(2/89) yguangrui 2011-04-17 2011-04-23 15:31:59 by ahu1221
[MS] [已完结][关贴]哪位大侠帮忙？MS作业提交不了 (2/267) navyzhang 2011-04-21 2011-04-23 12:42:06 by navyzhang
[MS] [已完结]没坐标怎么办？ (1/223) interwc 2011-04-22 2011-04-22 23:06:13 by bingmou
[MS] [已完结]求助：怎样计算含有三种元素晶体的能量 (9/1216) pengjiutian 2011-04-20 2011-04-22 22:19:55 by seyou
[MS] 【求助】MS中MAX SCF cycle 怎么设定? (5/1922) ican 2011-03-03 2011-04-22 18:19:56 by qiudong1009
[MS] [已完结]MS分子模拟过渡金属离子和分子的配位，可行性 (1/363) zhangdongx 2011-04-21 2011-04-22 12:06:55 by zhangdongx
[MS] castep (0/233) mk1599 2011-04-22 2011-04-22 11:18:24 by mk1599
[MS] [已完结]【求助完成】关于PBE泛函的问题 (1/2164) fangyuan5687 2011-04-22 2011-04-22 10:22:48 by aaq2800
[MS] [已完结]介孔炭模拟 (7/318) alfalfaxc 2011-04-20 2011-04-22 10:16:23 by alfalfaxc
[MS] [已完结]比较能量问题 (2/289) nwx_ky 2011-04-21 2011-04-22 09:49:26 by nwx_ky
[MS] 【求助】HOMO and LUMO (2/378) jinzhulin000 2011-04-13 2011-04-22 09:13:22 by jinzhulin000
[MS] [已完结]计算 (0/138) 朱雪婷 2011-04-22 2011-04-22 09:11:07 by 朱雪婷
[MS] [已完结]电荷布居的问题 (1/835) 薛金祥 2011-04-21 2011-04-22 09:03:24 by 薛金祥
[MS] [关贴]版主乱用私权，关人帖子，还说我态度不好，这事有没有人管 (19/1139) dlthl 2011-04-22 2011-04-22 08:54:23 by youzhizhe
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