24小时热门版块排行榜    

管理团队 (金币库 94489.2 充值 )

主管区长:
月只蓝小红豆
主管版主:
漫天飘雪蛋蛋小童鞋franch

杰出贡献者

回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 售SCI-T0P文章,我:8O.5.5.1.O.54,科目齐全,可+急 ELBZ6WwEaRj6 2026-11-06 刚刚
[MS] [已完结]MS4.3 能计算EELS吗? (4/978) clszxh02 2012-04-26 2012-04-27 07:44:24 by chrinide
[Wien2k& ] [已完结]考虑自旋轨道耦合(SOI)后,能带线是一条变两条? (1/634) DDO8809 2012-04-26 2012-04-26 20:46:14 by corbin
[Siesta& ] [已完结]ATK11.2.3版LSDA计算透射谱 (0/386) tanggp 2012-04-26 2012-04-26 18:28:20 by tanggp
[Vasp&Me ] [已完结]vasp计算La系元素用PBE+U还是LDA+U比较好,U值怎么选取 (0/3434) 星愿9997 2012-04-26 2012-04-26 16:42:27 by 星愿9997
[MS] [已完结]使用MS中DMol优化过程中 (0/545) yushengbest 2012-04-26 2012-04-26 15:06:16 by yushengbest
[MS] [已完结]quasi-harmonic Debye model 准谐德拜模型的适用范围 (0/1514) iamkz 2012-04-26 2012-04-26 15:00:34 by iamkz
[MS] [已完结]表面建模问题 (1/431) landian666 2012-04-24 2012-04-26 13:16:02 by landian666
[Wien2k& ] [已完结]启动SCF出错 (0/300) liyanliyan 2012-04-26 2012-04-26 12:47:11 by liyanliyan
[Siesta& ] [已完结]Basis Set中Ba的赝势怎么不能用? (1/493) leadre 2012-04-15 2012-04-26 10:00:45 by byin
[其他] [已完结]固体的体积模量B0和BT有什么关系 (2/695) zhuzhudgyg 2012-04-25 2012-04-26 09:17:30 by zhuzhudgyg
[MS] [已完结]MS计算NaCl(100)面无法收敛 (0/756) WJ-MS 2012-04-26 2012-04-26 08:58:08 by WJ-MS
[MS] [已完结]有关CASTEP Band Structure问题 (8/3656) YUN杰2070 2011-10-24 2012-04-26 07:53:34 by wenzhiqin
[Vasp&Me ] [已完结]如何用VASP计算H2在Ni3Fe(111)的催化裂解及吸附?? (0/354) lijuanshu 2012-04-25 2012-04-25 21:27:19 by lijuanshu
[Vasp&Me ] [已完结]请教超晶格计算slab模型 原子位置如何计算? (3/1216) qinform 2012-04-23 2012-04-25 20:19:31 by tangtiecheng
[MS] [已完结]MS5.5在redhat5.4上安装后,running后无报错提示,但无结果返回 (2/592) gjknife 2012-04-23 2012-04-25 18:52:57 by gjknife
[其他] [已完结][关贴]Savitzky-Golay平滑滤波器消除心电基线漂移原理 (0/534) GlintRock 2012-04-25 2012-04-25 17:22:37 by GlintRock
[MS] [已完结]用castep 计算晶体表面电荷 (0/311) lei234 2012-04-25 2012-04-25 15:29:00 by lei234
[MS] [已完结]castep弹性常数的计算原理是什么啊 (2/492) kinter616 2012-04-24 2012-04-25 13:57:30 by kinter616
[Vasp&Me ] [已完结]请问什么是NEB? (2/4145) ApolloYang 2012-04-23 2012-04-25 13:29:54 by xiongb123456
[Vasp&Me ] [已完结]VASP计算neb出错,帮忙看看 (6/2947) jixiao0526 2012-04-23 2012-04-25 13:28:39 by xiongb123456
[Vasp&Me ] [已完结]如何查看已编译好的VASP的版本 (1/4868) skyzhangy 2012-04-25 2012-04-25 13:22:35 by huangll99
[Abinit] [已完结]ABINIT 中能用VDW泛函吗? (3/680) njuxyh 2012-04-23 2012-04-25 12:41:06 by njuxyh
[MS] [已完结]我的MS用着用着就提示openclipboard失败,接着一点确定就关了,怎么回事? (1/455) rainxin2008 2012-04-16 2012-04-25 11:25:14 by rainxin2008
[Vasp&Me ] [已完结]计算电荷密度,fortran stop (0/236) lchchl 2012-04-25 2012-04-25 11:05:55 by lchchl
[MS] [已完结]如何让MS中途计算暂停    ( 1 2 ) (14/7272) tequila2008 2012-03-20 2012-04-25 08:37:32 by qzhost
[Vasp&Me ] [已完结]请假:vasp如何优化单层原子的体系呢?本人新手,希望能说的明白点! (4/1628) yangprc 2011-05-16 2012-04-25 07:49:09 by dingfengbo
[热点前沿 ] [已完结]缺陷形成能 (7/1745) 哥是传说 2012-04-10 2012-04-24 20:06:53 by xiaoluoj
[MS] [已完结]想计算一下,红外振动时的力常数 (0/312) guzhiqing 2012-04-24 2012-04-24 17:33:02 by guzhiqing
[Vasp&Me ] [已完结]split_dos 运行中的问题 (2/460) lxf8101 2012-04-24 2012-04-24 17:26:23 by lxf8101
[Vasp&Me ] [已完结]求远程协助,集群安装并行版VASP (3/1327) shjzhang7076 2012-04-14 2012-04-24 16:46:23 by shjzhang7076
[Vasp&Me ] [已完结]Gotoblas2 安装失败 (3/1756) bill686433 2012-04-24 2012-04-24 15:23:53 by emilyoyang
[MS] [已完结]关于优化的两个问题 (3/994) kinter616 2012-04-22 2012-04-24 12:49:45 by shmilylxc
[其他] [已完结]请问各位大虫环境工程一般用哪些应用软件用得较多 (0/388) 卡卡阳阳兽 2012-04-24 2012-04-24 12:38:20 by 卡卡阳阳兽
[其他] [已完结]跑第一性原理分子动力学用配多大的计算硬件? (2/1282) cenwanglai 2012-04-24 2012-04-24 12:23:56 by goldenfisher
[MS] [已完结]弹性常数计算时出错 (1/386) 嗨,大家好 2012-04-24 2012-04-24 08:58:10 by 06022043
[MS] [已完结]MS 各个模块的功能 (3/859) lei234 2012-04-23 2012-04-24 08:47:18 by lei234
[Vasp&Me ] [已完结]寻高手指教,这个图是用什么软件,怎么画出来的 (1/795) xiaoluoj 2012-04-23 2012-04-24 08:06:38 by hedaors
[Siesta& ] [已完结]ATK计算V-I如何设计计算循环? (1/639) 木愚 2012-04-23 2012-04-24 07:56:50 by vv_china
[其他] [已完结]DFT计算 电容 (7/2973) hzkvictory 2011-11-14 2012-04-24 07:14:54 by future_wl
[MS] [已完结]关于BiVO4怎么设置001面的弛豫问题 (2/498) xy8711488 2012-04-22 2012-04-23 19:31:04 by fzx2008
[Wien2k& ] [已完结]能带图,一条能带曲线同时穿越了价带和导带,咋回事哦? (9/3888) DDO8809 2011-11-05 2012-04-23 19:16:18 by 铁昂笑
[MS] [已完结]计算晶体表面催化活性 (1/381) lei234 2012-04-18 2012-04-23 19:08:19 by lei234
[MS] [已完结]合金相 MS模型 (0/709) edward100400 2012-04-23 2012-04-23 18:33:23 by edward100400
[MS] [已完结]差分电荷的切面 (0/541) suyi20466975 2012-04-23 2012-04-23 18:06:36 by suyi20466975
[热点前沿 ] [已完结]popen2 module is deprecated. Use the subprocess module import popen2 (1/568) 特提斯 2012-04-21 2012-04-23 15:47:56 by 特提斯
[MS] [已完结]k点的个数问题 (2/1447) 嗨,大家好 2012-04-23 2012-04-23 15:05:45 by 584931986
[其他] [已完结]声子计算中的问题 (1/370) lhcl 2012-04-23 2012-04-23 12:18:07 by lfhuang
[Vasp&Me ] [已完结]vasp中怎样可视化原子轨道    ( 1 2 3 ) (24/4713) uuv2010 2012-04-16 2012-04-23 11:33:37 by hakuna
[Vasp&Me ] [已完结]openmpi安装问题    ( 1 2 ) (17/4499) shelay 2012-02-07 2012-04-23 11:15:42 by dxf_dxf_dxf
[Vasp&Me ] [已完结]求助 GaAs纳米线的掺杂 (0/328) 狗狗529 2012-04-05 2012-04-23 10:59:50 by 狗狗529
[Siesta& ] [已完结]ATK总是运行出错 (3/1720) 扭扭糖 2012-04-20 2012-04-23 09:55:44 by 扭扭糖
[Vasp&Me ] [已完结]VASP程序中怎样计算费米能级的 (0/3514) panhaijun 2012-04-23 2012-04-23 09:47:12 by panhaijun
[MS] [已完结]力的收敛问题 (0/277) 嗨,大家好 2012-04-23 2012-04-23 09:38:31 by 嗨,大家好
[MS] [已完结]CASTEP计算出错,是不是内存问题 (8/2882) 秦巴农夫 2012-04-20 2012-04-23 09:16:08 by 秦巴农夫
[Vasp&Me ] [已完结]利用VASP计算材料的力学性质,用不用考虑 GGA+U  和 自旋 ??? (3/1860) sinaplwg 2012-04-20 2012-04-23 09:04:36 by sinaplwg
[MS] [已完结]关于弹性常数 (2/450) janet2012222 2012-04-22 2012-04-23 08:47:30 by janet2012222
[Vasp&Me ] [已完结]vasp.5.2.12并行计算过程中cpu100%负荷,但是没有数据输出. (0/357) 小木虫于 2012-04-22 2012-04-22 19:31:02 by 小木虫于
[Vasp&Me ] [已完结]为什么我的形成能是线性的 (1/411) dfy50 2012-04-22 2012-04-22 18:03:08 by gaojunfeng83
[热点前沿 ] [已完结]低价阳离子取代掺杂金属氧化物,空穴是局域的还是离域的? (1/1458) cenwanglai 2012-02-14 2012-04-22 16:49:20 by wydzyx2003
[MS] [已完结]MS晶体结构优化时出错,求解释 (5/1279) qiqi1986 2011-05-12 2012-04-22 11:35:48 by slywind
[Vasp&Me ] [已完结][关贴]体心四方Cu(c/a=1.3)第一原理计算,求VASP输入文件!!!! (评阅-1) (1/494) gaoxiang0415 2012-04-21 2012-04-22 10:18:35 by 06022043
[Vasp&Me ] [已完结]采用PBS脚本第一次提交任务,算了2步就被kill了,有错误提示但不知道原因是什么? (1/1123) c03185 2012-04-22 2012-04-22 08:33:51 by c03185
[MS] [已完结]discover模块中orientational correlation分析出错 (0/245) 张筱宇 2012-04-22 2012-04-22 08:00:08 by 张筱宇
[Vasp&Me ] [已完结]VASP并行计算时,提示“超过CPU时限”而退出计算。请问如何解决?    ( 1 2 ) (11/2840) c03185 2012-04-19 2012-04-22 07:28:14 by chenweiguang
[MS] [已完结]关于功函数 (1/1037) jinzhulin000 2012-04-20 2012-04-21 23:51:51 by jinzhulin000
[Vasp&Me ] [已完结]OUTCAR中的 total charge 怎么来的啊?    ( 1 2 ) (16/2895) wujiandongde 2011-06-22 2012-04-21 18:12:20 by wujiandongde
[Siesta& ] [已完结]siesta中total energy怎样定义的? (1/812) dalongmao 2012-04-21 2012-04-21 16:57:39 by zhangguangping
[Vasp&Me ] [已完结]PBS脚本如何编译? (5/2287) c03185 2012-04-21 2012-04-21 16:45:39 by 贺仪
[Vasp&Me ] [已完结]vasp计算能带出错,求助 (1/447) liufeila 2012-04-21 2012-04-21 12:07:51 by huangll99
[Vasp&Me ] [已完结]掺杂计算 (2/833) pevil 2012-04-20 2012-04-20 15:38:10 by pevil
[Vasp&Me ] [已完结]请问这个图是用什么软件画出来的?    ( 1 2 ) (10/2994) thelrgbird 2012-04-17 2012-04-20 15:12:53 by thelrgbird
[MS] [已完结]石墨烯的构型是哪种? (5/1625) qi-cheng 2012-04-20 2012-04-20 14:34:07 by qi-cheng
[MS] [已完结]表面结构优化好以后,原子的原子位移怎么确定? (2/764) 飘在空中的雨 2011-11-01 2012-04-20 14:20:39 by huangll99
[MS] [已完结]我用Dmol3进行几何优化时,MS计算energy到第50步时,就失败了!    ( 1 2 ) (11/3513) kingway007 2012-04-17 2012-04-20 13:15:22 by 爱惜花草
[Vasp&Me ] [已完结]文献说计算值考虑Γ point (4/2111) xmr0125 2012-04-18 2012-04-20 12:42:07 by fzx2008
[MS] [已完结]有了晶胞文件,如何弄出来一个分子文件呢? (1/531) pudding93 2012-04-20 2012-04-20 11:05:13 by huangll99
[MS] [已完结]有谁使用ms5.0,想咨询一点问题,谢谢 (1/264) 量化新手 2012-04-20 2012-04-20 11:00:26 by 量化新手
[Vasp&Me ] [已完结]VASP接FROPHO计算H2时声子谱有虚频怎么办    ( 1 2 3 ) (20/3212) liu108 2012-04-12 2012-04-20 10:17:18 by liu108
[MS] [已完结]MS中Dmol搜索过渡态 是否必须保证只有一个虚频? (1/973) cshcgy 2012-04-17 2012-04-20 08:49:48 by cshcgy
[MS] [已完结]如何在MS里面截取特定大小、特定角度的石墨层作为吸附表面,而后建立晶胞? (2/1525) zhl98 2012-04-17 2012-04-20 00:31:58 by 孙?�730
[MS] [已完结]MS软件 (0/2269) zifeiyu1221 2012-04-19 2012-04-19 22:30:23 by zifeiyu1221
[MS] [已完结]An ab initio study (0/352) 429078972 2012-04-19 2012-04-19 22:00:59 by 429078972
[Vasp&Me ] [已完结]急求vasp家教,网上授课,一天1小时,讲5天 (4/789) shjzhang7076 2012-03-16 2012-04-19 21:24:19 by 贺仪
[热点前沿 ] [已完结]利用schwinger boson MFT寻找自旋液体 (2/418) xiaoyukaka 2012-04-03 2012-04-19 20:18:24 by xiaoyukaka
[Wien2k& ] [已完结]这里面的fz(x2-y2)什么态啊,是怎么得来的 (5/804) Hyjen 2012-04-12 2012-04-19 18:37:05 by iamikaruk
[Vasp&Me ] [已完结]求助:表面能slab模型,计算时K点设置 (1/1321) fangyongxinxi 2012-04-19 2012-04-19 18:22:12 by hakuna
[Vasp&Me ] [已完结]bader 电荷布居 (3/1339) dfy50 2012-04-17 2012-04-19 16:59:23 by dfy50
[热点前沿 ] [已完结]在做电子差分密度图是出现问题 (5/1330) zlxxfzm 2012-04-18 2012-04-19 16:05:00 by dxcharlary
[MS] [已完结]MS磁性计算 (6/1131) mengchouchou 2012-04-18 2012-04-19 15:59:34 by mengchouchou
[Vasp&Me ] [已完结]做出的能带图和文献相差很大,什么情况? (6/1252) wanglei200 2011-07-26 2012-04-19 15:46:07 by 狗狗529
[Vasp&Me ] [已完结]静态计算和能带计算 (0/1872) liufeila 2012-04-19 2012-04-19 15:23:28 by liufeila
[MS] [已完结]构建O2— (6/683) WJ-MS 2012-04-17 2012-04-19 13:39:23 by WJ-MS
[MS] [已完结]CASTEP并行计算DOS (0/630) 阿黛拉 2012-04-19 2012-04-19 12:57:38 by 阿黛拉
[Vasp&Me ] [已完结]用VASP算Mg的结合能比参考值大很多 (0/682) l_ripple 2012-04-19 2012-04-19 10:46:18 by l_ripple
[热点前沿 ] [已完结]求助:如何判断一个纳米结构的稳定性 (7/3053) fangyongxinxi 2011-05-18 2012-04-19 10:11:44 by dxcharlary
[Vasp&Me ] [已完结]设置为A-AFM,但是基态为C-AFM,那么弛豫后,得到的结构是A-AFM?C-AFM? (2/509) tuhaidan 2012-04-16 2012-04-19 09:28:21 by tuhaidan
[MS] [已完结]请教高对称点(high symmetry point)是如何定义的?有没有相关定义的文献引用呢? (9/3222) avast2009 2012-04-18 2012-04-19 09:14:26 by valenhou001
[Wien2k& ] [已完结]wien2k安装完后运行TiC示例为什么没有自动算出RMT值 (0/454) 895841685 2012-04-19 2012-04-19 08:59:43 by 895841685
[MS] [已完结]在线等待化合价与磁当量变化关系问题--审稿意见 (0/396) luobenhua 2012-04-19 2012-04-19 08:14:04 by luobenhua
[MS] [已完结]关于MS形貌计算模块的问题 (5/1160) kanghuijun 2012-04-13 2012-04-19 07:44:51 by kanghuijun
相关版块跳转
查看