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[热点] 拟解决的关键科学问题还要不要写 xps5000 2026-01-24 刚刚
[Abinit] [已完结]界面间距优化    ( 1 2 ) (12/1385) houyanhui8 2014-10-10 2014-10-21 09:36:40 by sungjen
[Vasp&Me ] [已完结]VASP下用LCALCPOL算极化强度的POSCAR怎么选取 (9/2880) jk射手座 2014-10-14 2014-10-21 08:52:49 by jk射手座
[MS] [已完结]用Dmol3结构优化时不收敛 (5/5972) flymice 2013-01-21 2014-10-21 07:26:03 by flymice
[MS] [已完结]surface grand potential (surface energy)    ( 1 2 ) (11/1758) gy850501 2013-05-08 2014-10-21 06:31:32 by lx123ppp
[Vasp&Me ] [已完结]急需大家的帮助,非常感谢,天津服务器上提示的段错误发生 (1/699) 阳光的影子 2014-10-20 2014-10-20 21:56:16 by liqizuiyang
[MS] [已完结]计算模型坐标的导入 (6/1716) tangbaozi 2014-10-17 2014-10-20 20:50:11 by tangbaozi
[Abinit] [已完结][关贴]求助一高斯计算问题 (6/944) WJ581692 2014-09-02 2014-10-20 19:56:45 by WJ581692
[MS] [已完结]求大神!!! (9/1289) 学海浪子 2014-10-15 2014-10-20 14:30:10 by Vogues
[Abinit] [已完结]杂化泛函的应用跟本身的赝势文件有关系吗? (5/1571) pariah 2012-12-11 2014-10-20 10:58:18 by stractor
[已完结]求一种抗氧化性不是特别强的抗氧化剂 (0/187) monkey-dog 2014-10-20 2014-10-20 10:40:02 by monkey-dog
[MS] [已完结]Dmol计算过渡态Fe掺杂石墨烯催化氧气和一氧化碳反应 (VIP≥65535)(0/66) kobe6777 2014-10-20 2014-10-20 10:03:02 by kobe6777
[MS] [已完结]MS和VASP的截至能量和K网格之间如何转换 (2/967) 孙东加油 2014-10-18 2014-10-19 23:13:43 by stractor
[MS] [已完结]审稿人是什么意思 (7/1266) skywyy2011 2014-10-19 2014-10-19 23:07:44 by stractor
[Vasp&Me ] [已完结][关贴]CPMD 问题多多 (0/378) 海韵315 2014-10-19 2014-10-19 20:09:12 by 海韵315
[其他] [已完结]求Fe Al 的晶体结构 (4/1407) Ergon 2014-10-18 2014-10-19 16:24:39 by Ergon
[Vasp&Me ] [已完结]请大家帮忙分析下, 距离小的错误! (6/1241) bjmaowei25 2012-02-17 2014-10-19 16:14:35 by 无缘无怨
[热点前沿 ] [已完结]请教为什么黑磷是SP3杂化? (0/3219) zhlhhc 2014-10-19 2014-10-19 15:57:03 by zhlhhc
[QE(Pwsc ] [已完结]计算C ecutwfc怎么选 (5/1884) lvyawei 2014-10-16 2014-10-19 12:08:10 by lvyawei
[QE(Pwsc ] [已完结]pp.x 画图报错    ( 1 2 ) (11/1353) lvyawei 2014-10-16 2014-10-19 12:06:24 by lvyawei
[其他] [已完结]Michael Levitt (3/489) 幸福方方 2014-10-13 2014-10-19 09:40:46 by chairman国家
[MS] [已完结]查询Sr3GaSb3的结构 ,结果有两个结果,而且悲剧的是都与文献上所给的常数不同 (7/909) 骆驼忍着 2014-10-15 2014-10-18 19:49:23 by 枫寒
[MS] [已完结]求大神帮忙加氢饱和 (5/1020) lvyawei 2014-10-14 2014-10-18 08:44:32 by lvyawei
[Vasp&Me ] [已完结]怎么看赝势中考虑了几个电子? (3/1638) 18号 2014-10-17 2014-10-18 00:22:44 by KalaShayminS
[MS] [已完结]超晶胞和原胞声子色散谱和声子态密度是否相同? (2/1000) sss3012 2014-10-17 2014-10-17 17:32:45 by stractor
[MS] [已完结]求MS计算用工作站配置 (3/1183) shallyaa 2014-09-24 2014-10-17 11:21:11 by Zeanble
[Vasp&Me ] [已完结]关于有序无序相变铁电体极化强度的计算! (1/1063) twy891137 2014-10-16 2014-10-17 10:15:26 by iamikaruk
[Vasp&Me ] [已完结]vasp+phonopy 超胞法计算有限位移下时的原子受力的参数交流 (0/906) Brilliantly 2014-10-17 2014-10-17 09:16:28 by Brilliantly
[Vasp&Me ] [已完结][关贴]求助:vasp 结构优化 导致晶体结构改变,如何解释? (0/3301) fangyongxinxi 2014-09-21 2014-10-17 08:33:26 by fangyongxinxi
[Vasp&Me ] [已完结]一种团簇的几种可能结构,根据什么标准来确定基态结构 (7/1223) girl1202 2014-07-30 2014-10-17 07:20:23 by chengjienjut
[MS] [已完结]新手请问个MS构建原子的问题 (3/1055) gcnc 2014-10-16 2014-10-16 19:52:45 by 子子丘水
[MS] [已完结]MS服务器运行出错 (1/196) 一刀胡 2014-10-16 2014-10-16 17:43:40 by 一刀胡
[MS] [已完结]MS castep 怎样计算自由原子的能量 (0/1262) lanlanxuexi 2014-10-16 2014-10-16 17:08:18 by lanlanxuexi
[Vasp&Me ] [已完结]体心立方高对称K点NP的坐标 (9/1744) qishiyy 2014-09-10 2014-10-16 15:25:22 by wyding
[Vasp&Me ] [已完结]带电缺陷的优化为什么看不到形变 (8/1354) xiaoluoj 2012-05-20 2014-10-16 12:45:20 by kwanqsh
[Vasp&Me ] [已完结]执行v2xsf这个命令时,出现-bash: v2xsf: command not found 大家帮分析下是什么原因 (4/1341) 小首都冉冉 2014-10-14 2014-10-16 11:44:47 by 924362263
[MS] [已完结]如何解释径向分布函数与r之间的关系? (8/2568) lorna639 2012-11-02 2014-10-16 07:41:45 by 984933989
[MS] [已完结]MS计算出现object variable or with block variable not set (1/1239) boompilipala 2013-06-20 2014-10-16 06:04:35 by 懒羊羊Q
[Vasp&Me ] [已完结]关于材料带隙计算 (5/1465) sunyj1409 2014-10-15 2014-10-15 21:50:31 by KalaShayminS
[Vasp&Me ] [已完结]通过DFT+U来实现电子局域化    ( 1 2 ) (10/2407) mazuju028 2014-08-14 2014-10-15 21:35:35 by provels
[MS] [已完结]请教一下CH4的离解能如何用DMOL3进行计算 (0/336) woxiaojian 2014-10-15 2014-10-15 21:16:32 by woxiaojian
[MS] [已完结]利用MS如何构造一个晶界 (2/2148) peng_qq_360 2014-10-13 2014-10-15 14:57:20 by peng_qq_360
[QE(Pwsc ] [已完结]运行bands.x出错 (5/1934) hexin1982 2014-03-17 2014-10-15 13:52:24 by xizheng
[Vasp&Me ] [已完结]VASP计算错误 (4/1116) sg18408926 2012-07-13 2014-10-15 12:39:28 by humeng0811
[Vasp&Me ] [已完结]scf静态计算不输出CHGCAR和WAVECAR    ( 1 2 ) (10/4114) c_chi 2014-09-03 2014-10-15 11:16:00 by ls0061
[MS] [已完结]有关布里渊区高对称点的问题 (0/2289) 赵奇一 2014-10-15 2014-10-15 10:56:13 by 赵奇一
[MS] [已完结]求助大神,MgO切(111)面的时候怎么操作O原子在上?    ( 1 2 ) (10/1532) vivir 2014-10-09 2014-10-15 10:45:32 by vivir
[热点前沿 ] [已完结]请问:the projector augmented wave method 是指的什么? (7/3118) 无名可名 2014-10-13 2014-10-15 10:08:45 by dujunhui
[Vasp&Me ] [已完结]关于GGA参数的问题~ (2/1955) lascqy 2011-07-16 2014-10-15 08:33:16 by 物理毁一生
[Vasp&Me ] [已完结]SQS中conc.in如何获得 (2/871) tt-0-8 2012-09-12 2014-10-15 07:34:07 by 司伟静
[其他] [已完结]博士生美国访问机会 (1/803) miaoms 2014-10-15 2014-10-15 07:22:19 by tsglss
[其他] [已完结]作业题。。求助!!! (0/207) sun小强 2014-10-14 2014-10-14 17:36:23 by sun小强
[QE(Pwsc ] [已完结]X-crysden安装各种问题 (6/1881) qingeraaa 2013-09-04 2014-10-14 17:36:06 by qingeraaa
[MS] [已完结][关贴]Castep中Nb元素推荐的U值 (0/1462) wangyan6930 2014-10-14 2014-10-14 15:11:07 by wangyan6930
[MS] [已完结]ms 电荷密度 (9/3148) qujinfeng 2012-04-02 2014-10-14 11:03:43 by 炮炮兵S
[其他] [已完结]fcc反铁磁计算问题 (0/479) 学员bDiEn3 2014-10-14 2014-10-14 08:41:16 by zws1107
[Vasp&Me ] [已完结]计算石墨烯超胞能带居然出现很大的带隙!求指教    ( 1 2 ) (14/2773) 紫海心蝶 2014-06-28 2014-10-14 06:54:25 by 紫海心蝶
[Vasp&Me ] [已完结]ALGO和IALGO参数 (2/13196) tonglijia 2014-10-13 2014-10-13 20:14:30 by 17256378
[MS] [已完结]Materials Studio 在windows中所需安装系统的问题    ( 1 2 ) (10/1465) supercat712 2012-08-19 2014-10-13 19:18:41 by huisheng
[QE(Pwsc ] [已完结]求助Si材料的赝势选取 (4/866) lvyawei 2014-10-13 2014-10-13 18:29:54 by lvyawei
[MS] [已完结]关于MS原子占位信息作图的问题 (1/766) aojing870116 2014-10-10 2014-10-13 17:20:57 by Tonisam
[Vasp&Me ] [已完结]ubuntu安装编译器的问题 (4/734) huanxiaobai 2014-10-12 2014-10-13 17:20:43 by huanxiaobai
[MS] [已完结]关于原子占位作图的问题 (2/574) aojing870116 2014-10-09 2014-10-13 17:18:53 by Tonisam
[Abinit] [已完结]Abinit网站中最新的PAW赝势库如何处理    ( 1 2 ) (12/2857) lidx123 2014-10-07 2014-10-13 17:05:53 by KalaShayminS
[其他] [已完结]有什么软件可以模拟体系的HRTEM图 (2/1458) shugq_2009 2014-10-11 2014-10-13 15:17:11 by shugq_2009
[QE(Pwsc ] [已完结]pwscf si 费米能级 (2/1368) lvyawei 2014-10-13 2014-10-13 15:13:03 by lvyawei
[资源] [已完结]Materials Studio 7.0_ 安装问题请求指导    ( 1 2 ) (11/1078) 醉清风2 2014-10-10 2014-10-13 12:35:58 by 醉清风2
[Vasp&Me ] [已完结]求问:怎样解释电子极化或者非极化?    ( 1 2 ) (10/1756) zhlhhc 2013-05-29 2014-10-13 11:53:53 by brover
[MS] [已完结]MS安装出了问题!!! (9/1483) guorui50000 2014-08-26 2014-10-13 11:21:30 by guorui50000
[MS] [已完结]DOS 分析 Alpha和Beta自旋 (4/1406) huangliang1282 2014-10-10 2014-10-13 08:50:18 by bblbb
[Vasp&Me ] [已完结]求助--Openmpi-1.8集群编译问题    ( 1 2 3 4 ) (37/2939) 板桥霜 2014-04-27 2014-10-13 08:41:17 by 板桥霜
[MS] [已完结]materials studio如何使用学校的服务器 (0/2011) 984933989 2014-10-12 2014-10-12 23:18:46 by 984933989
[热点前沿 ] [已完结]现在哪个二维材料比较热呢?二硫化钼???    ( 1 2 ) (11/1537) 奔跑的爷们 2014-09-28 2014-10-12 17:57:32 by fly灬翔
[MS] [已完结]materials studio 6导出图片质量太低,如何设置? (2/6563) 6块5 2014-10-11 2014-10-12 09:14:33 by gsq920306278
[MS] [已完结]过渡态QST图出现好多条图线是怎么回事?请高手指点~ (0/416) essica7 2014-10-11 2014-10-11 15:21:18 by essica7
[Vasp&Me ] [已完结]electron-localization function是什么意思啊? (7/3953) Gina88 2012-07-25 2014-10-11 13:55:18 by harsucprace
[MS] [已完结]Fe 和 Ce 的吉布斯自由能(化学势) (0/2795) wh.snow 2014-10-11 2014-10-11 13:49:29 by wh.snow
[Vasp&Me ] [已完结]声子频率计算POSCAR设置 (1/1329) yuhaoli 2014-10-08 2014-10-11 12:07:14 by zyl雨田
[MS] [已完结]Materials-studio Dmol3 运行出错, (3/1502) Ergon 2014-09-05 2014-10-11 11:03:55 by 李天帮
[Vasp&Me ] [已完结]如何利用DFT计算电极材料的放电曲线? (0/805) purplesdd 2014-10-11 2014-10-11 10:44:47 by purplesdd
[热点前沿 ] [已完结][关贴]那位大神帮我计算一下Fe2O3重位点阵的能量 (0/342) ifeng1 2014-10-11 2014-10-11 10:31:57 by ifeng1
[Vasp&Me ] [已完结]vasp串行,并行编译成功,但很奇怪。    ( 1 2 3 ) (23/3176) vasp_wien2k 2014-01-19 2014-10-11 06:39:07 by sungjen
[Vasp&Me ] [已完结]如果GGA标签设置和用的POTCAR不一致 对结果有影响吗 (3/471) lyylyy1 2012-10-31 2014-10-11 03:46:40 by hakuna
[MS] [已完结]VCA中体系的charge设置及取代原子的电荷数设定问题 (1/595) qianyi1101 2014-10-10 2014-10-10 21:58:50 by tsglss
[MS] [已完结]求CoSn,FeSi,WZ,NiAs,WC,RS晶体结构的原子坐标 (0/1211) 雨下整晚 2014-10-10 2014-10-10 21:51:24 by 雨下整晚
[Vasp&Me ] [已完结]求理论大神解释sp3键杂化的问题 (6/1401) 18号 2014-10-10 2014-10-10 20:27:17 by KalaShayminS
[热点前沿 ] [已完结]如何从理论角度确定该化合物是荧光还是磷光,是具有单线态还是三线态 (5/1599) 幸运兔 2014-10-09 2014-10-10 19:35:22 by KalaShayminS
[Vasp&Me ] [已完结]团簇模型能用vasp计算吗? (4/1443) ATMMTA 2014-03-14 2014-10-10 17:37:43 by jjww0001
[MS] [已完结]关于原子占位图作MS图的问题 (0/621) 希希简 2014-10-10 2014-10-10 15:59:34 by 希希简
[MS] [已完结]ms6.0 安装时候报错,error while loading shared libraries: libSM.so.6: (7/2297) tonglijia 2012-11-08 2014-10-10 15:58:47 by navolo
[MS] [已完结]关于得到的能带结构图分析,同一种物质为什么会出现两种图? (8/2249) xd星期八 2011-06-07 2014-10-10 13:58:39 by yunjianchi
[Vasp&Me ] [已完结]错误 (0/166) djh2014 2014-10-10 2014-10-10 11:57:11 by djh2014
[Vasp&Me ] [已完结]Vasp可以算混合原子的晶包吗? (4/687) buble 2014-10-08 2014-10-10 09:28:32 by buble
[MS] [已完结]自旋极化计算能带结构态密度怎么设置,特别是initial spin (0/1517) 151637 2014-10-09 2014-10-09 20:55:45 by 151637
[MS] [已完结]计算纯镁层错能的建模问题 (0/527) c-h-l-jas 2014-10-09 2014-10-09 19:18:57 by c-h-l-jas
[Vasp&Me ] [已完结]VASP编译出错 (0/547) carror 2014-10-09 2014-10-09 16:31:30 by carror
[MS] [已完结]求MS7.0 SP2安装包 (1/422) truemantwo 2014-10-01 2014-10-09 16:06:58 by truemantwo
[MS] [已完结]MS5.5安装的错误 (3/418) paopaotu326 2013-03-18 2014-10-09 11:49:35 by 小小鬼shelly
[MS] [已完结]如何编辑对称性 (0/414) 986663916 2014-10-09 2014-10-09 10:40:37 by 986663916
[Vasp&Me ] [已完结]纳米效应求助 (1/540) 王凯0370 2014-10-08 2014-10-09 10:32:03 by 王凯0370
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