24小时热门版块排行榜    

申请当版主 | 存档区 |应助排行|1ST强帖排行 小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 订阅

管理团队 (金币库 94048.7 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
11%最高出勤率

杰出贡献者

专家顾问：
souledge卡开发发dxcharlaryjpchou
荣誉版主：
spurzdhloverwuchenwfwuli8aylayl08zxzj05nono2009fegg7502youzhizhezzy870720zuuv2010御剑江湖yjcmwgkliliangfangben_ladengcenwanglaifzx2008ljw4010
荣誉成员：
ym23yjmaxpaynexirainbowwatermallice_rainstudy163minmin_0082003yllipro_junjieellsakingmazuju028zjuerstractorgzqdyouxiazhang668WDD880227y1ding
22597199/226首页上一页197198199200201202下一页
全部 热点前沿问题讨论 MS Vasp&MedeA Wien2k&FLAPW&ELK Abinit Siesta&Smeagol&Atk QE(Pwscf) 资源 其他 版务
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] 投稿返修后收到这样的回复，还有希望吗 Araveing 2025-12-20 刚刚
[MS] [已完结]MS 在linux系统下的安装问题 (6/1452) qujinfeng 2012-03-28 2012-03-31 16:19:58 by 乐石||
[Abinit] [已完结]Abinit 并行运算和串行运算的差别 (6/2420) lei0819 2012-03-14 2012-03-31 12:35:16 by goldenfisher
[MS] [已完结]dmol相关问题交流学习    ( 1 2 ) (14/3134) 78tengfei 2011-12-22 2012-03-31 11:57:23 by seuzzj
[MS] [已完结]关于钙钛矿结构中含Mg计算出错的求助 (2/425) lnmmbkh 2012-03-30 2012-03-31 10:39:22 by xueht987
[MS] [已完结]castep电荷密度图问题 (3/855) wql110 2012-03-27 2012-03-31 09:58:11 by xueht987
[Vasp&Me ] [已完结]态密度积分电荷不是整数 (6/1115) dfy50 2012-03-29 2012-03-31 09:12:52 by cavediger
[MS] [已完结]CASTEP 中DOS 的读法    ( 1 2 ) (15/3002) 李佳佳佳 2012-03-26 2012-03-30 19:35:29 by lfzlpd
[MS] [已完结]CASTEP中如何计算晶体的价电子个数 (8/2448) wzh上善若水 2012-03-27 2012-03-30 17:19:03 by wzh上善若水
[Vasp&Me ] [已完结]VASP中能设置温度的大小么？ (1/1115) zhizhuopaigu 2012-03-30 2012-03-30 16:47:35 by zzy870720z
[MS] [已完结]BiFeO3能带 (2/1268) Andyzd 2012-03-28 2012-03-30 16:35:44 by yh3166
[Vasp&Me ] [已完结]新手问一个算态密度的问题，谢谢！ (3/963) stephenew 2012-03-27 2012-03-30 11:17:02 by xueht987
[Siesta& ] [已完结]ATK计算I-V曲线怎么只有一个点？ (2/704) yangboasdf 2012-03-29 2012-03-30 11:03:31 by guohuazhong
[Vasp&Me ] [已完结]请问VASP如何设置自旋轨道耦合的强度？ (0/570) leehb870605 2012-03-30 2012-03-30 10:32:21 by leehb870605
[热点前沿 ] [已完结]能带与载流子密度问题，附图，求帮助.. (0/1285) wodeca 2012-03-30 2012-03-30 10:30:49 by wodeca
[MS] [已完结]VAMP如何计算脱酸能垒 (2/357) 学员NnOUhz 2012-03-02 2012-03-30 09:59:34 by 石油黑人
[MS] [已完结]焓与压力的关系 (2/1629) lucyyyh 2011-10-18 2012-03-30 08:11:17 by xueht987
[Wien2k& ] [已完结]［求助完结］wien2k如何给原子增加一个电子 (8/2153) gzqdyouxia 2011-05-12 2012-03-30 06:32:52 by 大瑶Alice
[MS] [已完结]关于MS计算中的电导率 (0/1926) shmilylxc 2012-03-29 2012-03-29 22:42:24 by shmilylxc
[Vasp&Me ] [已完结]形成能计算中的Makov-Payne 修正 (0/1248) sleep桉 2012-03-29 2012-03-29 21:41:50 by sleep桉
[其他] [已完结]有没有搭界面结构的软件之类的？ (3/1162) shugq_2009 2012-03-28 2012-03-29 19:31:57 by tfl03
[Vasp&Me ] [已完结]怎么根据态密度图积分算区间的电子数 (8/3077) dfy50 2012-03-27 2012-03-29 16:07:39 by dfy50
[其他] [已完结]有机分子能级与衬底能隙位置对应的问题 (3/1363) alick_cxj 2012-03-28 2012-03-29 14:55:25 by 贺仪
[MS] [已完结]关于复杂物系--含苯环在溶剂中的结构的模拟 (0/250) qiaozhi8702 2012-03-29 2012-03-29 14:36:42 by qiaozhi8702
[Vasp&Me ] [已完结]有没有办法在平移多个原子 (7/1292) lascqy 2012-03-28 2012-03-29 13:00:12 by xueht987
[Vasp&Me ] [已完结]vasp计算磁性的问题 (5/1458) guodonglin 2012-03-28 2012-03-29 11:09:35 by guodonglin
[其他] [已完结]请问用icsd能查到纤维素的晶胞参数么？ (2/408) zhuzina 2012-03-21 2012-03-29 11:07:32 by zhuzina
[Vasp&Me ] [已完结]静态自洽计算的sigma设置 (4/1397) burwoad 2012-03-25 2012-03-29 11:07:19 by guodonglin
[MS] [已完结][关贴]求石墨烯吸附文献 (0/183) ywb2254 2012-03-29 2012-03-29 10:21:20 by ywb2254
[MS] [已完结]求：用PBS脚本提交MS任务具体步骤 (4/1854) fangyongxinxi 2012-03-28 2012-03-29 09:14:25 by 贺仪
[MS] [已完结]64位Win7能装MS4.3吗 (0/157) lyyzhangcong 2012-03-28 2012-03-28 22:42:04 by lyyzhangcong
[其他] [已完结]]宏观力分离微观弱力结合的分子有没有可能 (0/204) ldy314 2012-03-28 2012-03-28 18:08:27 by ldy314
[MS] [已完结][关贴]【求助成功】用dmol计算，想看键级等，出现了问题，请高手看一下怎么解决，谢谢! (1/587) aoteman6 2012-03-27 2012-03-28 15:34:13 by aoteman6
[MS] [已完结]MS 机群并行提交出错 (0/158) wangke1513 2012-03-28 2012-03-28 15:04:31 by wangke1513
[其他] [已完结]关于GIBBS程序的几个简单问题    ( 1 2 ) (18/1691) zhuzhudgyg 2012-03-25 2012-03-28 14:56:57 by zhuzhudgyg
[MS] [已完结][已解决]MS5.5 lINUX 安装求助 (6/1105) may_gloomy 2012-03-24 2012-03-28 14:25:11 by qzhost
[Abinit] [已完结]abinit 的几个问题 (1/768) lei0819 2012-03-27 2012-03-28 13:45:57 by lei0819
[热点前沿 ] [已完结]关于布局分析 (9/1015) janet2012222 2012-03-27 2012-03-28 13:28:11 by janet2012222
[MS] [已完结][关贴]求助？带隙计算问题？ (0/425) wjf891114 2012-03-28 2012-03-28 13:21:29 by wjf891114
[MS] [已完结]castep怎么计算体膨胀系数 (2/353) zhuzhudgyg 2012-03-13 2012-03-28 10:01:42 by zhuzhudgyg
[Vasp&Me ] [已完结]DOSCAR中的integrated DOS是怎么算的？ (9/2303) wujiandongde 2011-08-23 2012-03-28 09:55:57 by thinkllh
[Vasp&Me ] [已完结]Vasp中删除一个键 输入文件如何表现出来？ (评阅-10) (8/1663) liuhuimeiwoo 2011-06-13 2012-03-28 09:50:13 by liuhuimeiwoo
[Vasp&Me ] [已完结]求助物性分析方法 (0/225) sands1978 2012-03-28 2012-03-28 09:23:00 by sands1978
[Vasp&Me ] [已完结]从vasp4.6到5.2 需要注意哪些变化 (6/835) fengangelo 2012-03-19 2012-03-28 09:17:04 by liliangfang
[MS] [已完结]出错 warning#2 #180 (7/1224) gy850501 2012-03-21 2012-03-27 23:22:21 by gy850501
[Vasp&Me ] [已完结]关于xscrysden中的电荷密度图 (5/1156) xiaoboy185 2012-03-20 2012-03-27 22:40:22 by xiaoboy185
[Vasp&Me ] [已完结]vasp 作用力 (0/103) liuqun 2012-03-27 2012-03-27 21:05:42 by liuqun
[MS] [已完结]MS结果文件突然打不开，急啊！！！    ( 1 2 3 ) (26/1973) zhuzhudgyg 2012-03-23 2012-03-27 20:59:06 by zhuzhudgyg
[Vasp&Me ] [已完结]这个结构用于能带计算的特殊K点如何写？ (8/812) c03185 2012-03-27 2012-03-27 20:56:58 by huangll99
[MS] [已完结]castep的Dynamics计算的几个简单问题 (5/1015) zhuzhudgyg 2012-03-26 2012-03-27 20:48:27 by zhuzhudgyg
[MS] [已完结]MS中这个图如何做出来？    ( 1 2 ) (10/1193) guolianshun 2011-10-13 2012-03-27 16:42:07 by cugmsn
[MS] [已完结]团簇Co6 (0/269) 171713294 2012-03-27 2012-03-27 15:40:33 by 171713294
[Vasp&Me ] [已完结]团簇 (1/293) 171713294 2012-03-27 2012-03-27 15:34:25 by calos818
[Vasp&Me ] [已完结]SnO2态密度 (4/510) dfy50 2012-03-27 2012-03-27 15:13:56 by huangll99
[QE(Pwsc ] [已完结]奇怪的scf收敛问题 (0/262) 043114076 2012-03-27 2012-03-27 15:03:30 by 043114076
[Vasp&Me ] [已完结]什么是 transiton energy，transfer level (0/439) xiaoluoj 2012-03-27 2012-03-27 14:39:07 by xiaoluoj
[Vasp&Me ] [已完结]急解决！MS构建晶面在VASP中作为POSCAR文件出现以下问题 (0/1454) liufeila 2012-03-27 2012-03-27 14:34:07 by liufeila
[Vasp&Me ] [已完结]关于分子动力学的几个问题 (1/684) hadone 2012-03-27 2012-03-27 12:39:21 by enola
[Vasp&Me ] [已完结]怎么观看neb计算得到的xyz动画文件 (3/1468) jiehade123 2012-03-25 2012-03-27 12:29:41 by enola
[Vasp&Me ] [已完结]自洽不收敛 (3/1560) guodonglin 2012-03-27 2012-03-27 10:23:38 by xueht987
[热点前沿 ] [已完结]体心立方（bcc）螺位错核心结构 (0/1149) sxzh1989 2012-03-21 2012-03-27 08:06:28 by sxzh1989
[其他] [已完结]谁有ICSD的最新版本的软件呀？ (4/1405) 444239852 2011-09-08 2012-03-27 06:24:12 by lxysxu
[MS] [已完结]Linux下怎样使用批处理让任务一个接一个算？    ( 1 2 ) (评阅+2) (13/2426) xuduopeter 2012-03-22 2012-03-26 23:57:28 by xuduopeter
[MS] [已完结]请问如何构建无机物的无定形结构呢？急求。。。。    ( 1 2 ) (17/2623) ahu1221 2012-02-21 2012-03-26 23:12:17 by ahu1221
[Wien2k& ] [已完结]WIEN2K (1/610) lb1586551 2012-03-17 2012-03-26 22:57:38 by 895841685
[Vasp&Me ] [已完结]求助间隙位置搜索软件 (4/987) huanghe8636 2012-03-26 2012-03-26 22:17:37 by calos818
[Vasp&Me ] [已完结]vasp计算体弹性模量出问题 (2/1230) yi315730581 2012-03-26 2012-03-26 20:30:18 by yi315730581
[MS] [已完结]原子坐标 (3/373) wzh上善若水 2012-03-26 2012-03-26 19:47:43 by souledge
[其他] [已完结]新手求几个关于atk计算石墨烯的输入文件 (0/535) kuailewxw 2012-03-26 2012-03-26 16:27:28 by kuailewxw
[MS] [已完结]计算下载不成功，Progress中显示100是怎么回事？ (0/661) huahuazan 2012-03-26 2012-03-26 15:43:18 by huahuazan
[Siesta& ] [已完结]Siesta3.1识别不了NetCDF？ 如何设置INTERFACE? (3/1231) naohjohn 2012-03-25 2012-03-26 14:33:50 by naohjohn
[Siesta& ] [已完结]siesta的运行出错 (2/381) fengshiquan 2012-03-25 2012-03-26 10:05:57 by fengshiquan
[Vasp&Me ] [已完结][关贴]求文献 (1/161) tt-0-8 2012-03-25 2012-03-26 09:22:22 by tt-0-8
[Wien2k& ] [已完结]求wien2k软件一定要能用呀谢谢诸位 (0/720) 895841685 2012-03-26 2012-03-26 08:48:29 by 895841685
[MS] [已完结]求助：LaFeO3的原子坐标，MS计算用，哪位大侠帮帮忙啊！！！ (5/1172) hanqian 2012-03-23 2012-03-26 08:39:39 by kmw.8668
[MS] [已完结]用Dmol计算石墨烯吸附优化时没有输出文件，怎么找输出文件路径 (0/148) yushengbest 2012-03-26 2012-03-26 08:39:38 by yushengbest
[Siesta& ] [已完结]如何构建团簇模型 (4/1747) laplacetalor 2012-01-09 2012-03-26 08:08:57 by mengfc
[Wien2k& ] [已完结]如何在windows下运行wien2k软件 (2/1022) 895841685 2012-03-25 2012-03-26 07:52:40 by 895841685
[Vasp&Me ] [已完结]用vasp优化carbon nanotube的参数设置 (0/145) stewart1922 2012-03-25 2012-03-25 21:58:20 by stewart1922
[Siesta& ] [已完结][关贴]smeagol中的pot.exe (3/333) mengfc 2012-03-23 2012-03-25 20:51:54 by mengfc
[其他] [已完结][关贴]求文献两篇 (0/188) wenzhiqin 2012-03-25 2012-03-25 18:51:24 by wenzhiqin
[MS] [已完结]新手上路，用Ms计算石墨烯吸附能量时没有输出文件outmol是什么原因，该怎么办啊 (2/459) yushengbest 2012-03-25 2012-03-25 18:47:50 by yushengbest
[Vasp&Me ] [已完结]为什么不能进行能带和太密度计算 (2/609) x夏日的约定 2012-03-24 2012-03-25 18:38:56 by x夏日的约定
[MS] [已完结]急！ 关于Ms从Windows提交到Linux计算的问题？ (3/1573) wjf891114 2012-03-25 2012-03-25 17:07:01 by wjf891114
[MS] [已完结]求助？急需Linux下MS5.5的License (6/1241) wjf891114 2012-03-24 2012-03-25 16:01:32 by avast2009
[Vasp&Me ] [已完结]氧化亚铜相关问题 (0/343) panhaijun 2012-03-25 2012-03-25 15:15:03 by panhaijun
[Vasp&Me ] [已完结]求S单质的POSCAR (3/1370) 轻轻飘过之 2012-03-24 2012-03-25 14:53:17 by huangll99
[Vasp&Me ] [已完结]关于carbon nanotube的电磁学性质 (3/972) stewart1922 2012-03-24 2012-03-25 14:19:05 by stewart1922
[MS] [已完结]等待帮助。。。。。 (1/252) hwceng0816 2012-03-21 2012-03-24 23:18:32 by hwceng0816
[Siesta& ] [已完结]广平请进，关于你的Siesta-Transiesta-Smeagol-ATK的安装教程疑问 (5/1052) juloong 2012-03-24 2012-03-24 23:00:16 by zhangguangping
[Vasp&Me ] [已完结]LORBIT 设置 (1/1805) tt-0-8 2012-03-24 2012-03-24 22:15:18 by fzx2008
[MS] [已完结]求助？Linux下MS5.5licence安装 (0/153) wjf891114 2012-03-24 2012-03-24 21:27:49 by wjf891114
[Vasp&Me ] [已完结]提取DOS数据出现以下问题    ( 1 2 ) (10/2024) tt-0-8 2012-03-22 2012-03-24 21:00:27 by repent03
[Vasp&Me ] [已完结]如何计算空位部分所带的电子 (5/1191) xiaoboy185 2012-03-18 2012-03-24 20:53:40 by xiaoboy185
[Vasp&Me ] [已完结]求phononpy或frophon安装包    ( 1 2 ) (14/2782) tt-0-8 2012-03-15 2012-03-24 20:15:44 by tt-0-8
[Vasp&Me ] [已完结]如何处理自旋计算产生的能带 (3/1463) fly_elephan 2012-03-23 2012-03-24 10:57:04 by 贺仪
[Wien2k& ] [已完结]请问一种近似计算方法的名称 (1/479) gzqdyouxia 2012-03-24 2012-03-24 10:15:48 by 绿遍山原
[Vasp&Me ] [已完结]在vasp中计算团簇如何编译 (6/1141) 171713294 2012-03-23 2012-03-23 21:34:13 by 171713294
[已完结]用CASTEP尝试计算RDX的光学性质失败 (0/223) 龙山狮崖 2012-03-23 2012-03-23 20:35:03 by 龙山狮崖
[其他] [已完结]关于求线性热膨胀的问题，求教 (评阅+2) (2/244) xhzha 2012-03-23 2012-03-23 19:32:25 by 397341529
[Vasp&Me ] [已完结]求助KH晶格参数，急! (3/661) 星愿9997 2012-03-23 2012-03-23 19:27:51 by 星愿9997
22597199/226首页上一页197198199200201202下一页
相关版块跳转
查看