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    [热点] ACS Applied Polymer Materials投稿 aaaa0912 2025-12-05 刚刚
    [Vasp&Me ] 【求助】vasp算的电荷密度chargcar,怎么转换成ms认识的格式 (1/235) abcasi 2010-04-07 2010-04-07 22:55:24 by y1ding
    [MS] 【求助】demol 优化收敛问题 (2/286) zhangying09 2010-04-07 2010-04-07 22:00:31 by zhangying09
    [MS] 【求助】反位替代的收敛问题 2 (0/175) 2008210014 2010-04-07 2010-04-07 19:51:41 by 2008210014
    [Vasp&Me ] 【求助】vasp的STM模拟 8 (3/664) kgdu 2010-04-02 2010-04-07 19:29:57 by kgdu
    [MS] 【分享】MIT的一个讲第一性原理的 (11/1130) enola 2010-03-29 2010-04-07 18:35:09 by gavinliu7390
    [MS] 【求助】MS4.4在学校linux集群上的安装 3 (6/558) wangtingyun 2010-04-05 2010-04-07 16:38:08 by wangtingyun
    [Vasp&Me ] 【求助】BOSS发话了:用VASP做改变压力下的结构优化?画E-P的图?    ( 1 2 ) (10/1031) calos818 2009-11-17 2010-04-07 15:13:39 by gavinliu7390
    [其他] 【求助】请问掺杂态导电聚苯胺的价带和导带能量?谢谢 6 (1/168) 挥泪天使 2010-04-07 2010-04-07 12:45:49 by lilybright
    [MS] 【求助】请教castep的价格 1 (7/684) zhanping 2010-04-06 2010-04-07 12:43:15 by babaleo
    [MS] 【求助】一个操作系统下可不可以安装两个版本MS (5/435) zhangying09 2010-04-06 2010-04-07 11:39:29 by qzhaosdu
    [其他] 【求助】模拟软件选什么好    ( 1 2 ) 2 (10/682) lovemydog 2010-03-19 2010-04-07 11:23:07 by li5237001
    [MS] 【求助】有知道可代替Material castep的免费软件吗? (8/762) yppp 2010-03-31 2010-04-07 10:38:16 by babaleo
    [MS] 【求助】MS如何模拟两个反应物的反应过程    ( 1 2 ) (11/827) skyggyy 2010-04-06 2010-04-07 10:25:54 by skyggyy
    [Abinit] 【分享】intel编译器编译了一个abinit 6.0.2 (2/677) tjyl 2010-04-05 2010-04-07 09:52:17 by tjyl
    [MS] 【求助成功】求castep 里VCA计算的步骤 (4/632) wo8165827 2010-04-06 2010-04-07 09:07:56 by identation
    [MS] 【求助】请问如何看能带图或态密度图里的能隙? (8/999) leafting 2010-03-29 2010-04-07 08:25:30 by leafting
    [MS] 【求助】网络中断, 接着算? (3/339) babaleo 2010-04-06 2010-04-07 07:24:23 by babaleo
    [MS] 【原创】ms掺杂学习交流群 (评阅+6) (1/96) chunying 2010-04-05 2010-04-07 01:32:38 by saitou
    [MS] 【求助】material studios 运行出错 (评阅+1) (3/410) leiws 2010-04-05 2010-04-07 00:30:25 by yindeqiang
    [QE(Pwsc ] 【求助】关于PWSCF建模的几个问题 (5/778) identation 2010-04-06 2010-04-06 22:34:04 by goldenfisher
    [MS] [专家] 【已解决】Materials Studio无法选择原子和旋转图形 (9/3354) souledge 2010-04-05 2010-04-06 21:59:59 by souledge
    [Abinit] 【求助】2个abinit计算问题    ( 1 2 ) (10/655) casjxm 2010-04-05 2010-04-06 21:49:40 by casjxm
    [MS] 【求助】ms联机计算问题    ( 1 2 ) (19/847) shelay 2010-03-15 2010-04-06 21:07:05 by shelay
    [Siesta& ] 【求助】使用Atk计算如何画VOLTAGE DROP图 (0/294) lywhit 2010-04-06 2010-04-06 21:03:02 by lywhit
    [其他] 【求助】请问聚苯胺的价带和导带能量? (0/156) 挥泪天使 2010-04-06 2010-04-06 20:53:56 by 挥泪天使
    [MS] [关贴]【求助】西安交大的看进来啊,帮忙的有金币奖励啊 (0/185) 574384607 2010-04-06 2010-04-06 19:32:27 by 574384607
    [MS] 【求助】优化总出错? 3 (4/304) dyk325 2010-04-03 2010-04-06 19:03:49 by yindeqiang
    [MS] 【求助】castep能量优化后计算单点能? (9/1392) jdy19862002 2009-12-29 2010-04-06 18:52:10 by yindeqiang
    [MS] 【求助】用MS计算时死机了,再开机用MS时,说有任务在运行,怎么办才能重新运算? 3 (6/797) ethu 2010-03-21 2010-04-06 18:39:56 by yindeqiang
    [Vasp&Me ] 【求助】VASP运行自动终止是怎么回事 (2/331) hexx621 2010-03-31 2010-04-06 18:35:52 by hexx621
    [MS] 【求助成功】MS建立MCM-41模型后如何快速寻找连有3个羟基的硅原子    ( 1 2 ) (12/1113) shiyiwenren 2010-03-26 2010-04-06 18:32:47 by zyj8119
    [Vasp&Me ] 【其他】关于VASP5.2使用杂化泛函 (1/757) stractor 2010-04-06 2010-04-06 17:43:24 by 漂泊四方
    [Vasp&Me ] [关贴]【求助】求有关VASP计算的两篇文献 (0/137) 2008911 2010-04-06 2010-04-06 17:18:44 by 2008911
    [Wien2k& ] 【讨论】第一原理计算结果讨论(系列二)    ( 1 2 3 4 ) (评阅+10) (35/4494) Wanghui6383 2009-05-12 2010-04-06 16:35:55 by hometownlove
    [其他] 【讨论】关于用态密度来看体系成键的性质    ( 1 2 ) (52/13728) yzcluster 2009-05-10 2010-04-06 16:31:35 by hometownlove
    [Vasp&Me ] 【求助】关于vasp加电场 10 (0/310) shalier 2010-04-06 2010-04-06 15:40:19 by shalier
    [MS] 【求助】关于能带结构图横坐标的问题    ( 1 2 ) 3 (10/1399) 霍萌 2009-11-18 2010-04-06 15:39:18 by 08hhy
    [Vasp&Me ] 【求助】帮忙看看如何分析这组DOS 11 (4/510) dazao 2010-03-30 2010-04-06 15:17:18 by dazao
    [MS] 【求助】能带结构图 (3/377) 08hhy 2010-03-30 2010-04-06 15:09:01 by 08hhy
    [Wien2k& ] 【求助】求助wien2k安装的一个问题 (评阅+1) (9/646) prince1000 2010-03-31 2010-04-06 13:28:59 by xctgu123
    [Wien2k& ] 【其他】安装Wien2K,用FC的哪个版本的比较好? (4/469) fansw1129 2010-03-28 2010-04-06 13:22:32 by xctgu123
    [Siesta& ] 【求助】如何用VESTA做Au(111)的切面?怎么设置,如图所示    ( 1 2 ) (16/2129) minmin_0082003 2009-12-15 2010-04-06 11:55:26 by minmin_0082003
    [Vasp&Me ] 【求助】VASP install problem (1/207) marklau 2010-04-06 2010-04-06 11:42:04 by lono75
    [Wien2k& ] 【求助】关于激发态-TD-DFT的计算软件 (7/860) chenyuchen 2010-03-31 2010-04-06 10:53:00 by 锐利的碎片
    [Vasp&Me ] 【求助】继续求助态密度图    ( 1 2 ) 1 (11/821) xiaojie7783 2010-04-01 2010-04-06 10:18:12 by 锐利的碎片
    [Vasp&Me ] 【求助】如何计算无序合金体系的磁性?    ( 1 2 ) (13/855) wo8165827 2010-03-20 2010-04-06 09:58:37 by wo8165827
    [Wien2k& ] 【求助】请问wien2k的K点并行时,报错是怎么回事 2 (3/370) 空壳 2010-03-21 2010-04-06 09:39:03 by 空壳
    [MS] 【求助】MS计算中势的选择 (2/265) dingfengbo 2010-04-05 2010-04-06 08:16:13 by dingfengbo
    [QE(Pwsc ] [专家] 【求助】压强计算结果的物理意义 (6/810) dxcharlary 2010-04-04 2010-04-06 08:14:45 by watermall
    [Vasp&Me ] 【求助】vasp POSCAR (9/851) chuchu6816 2010-03-30 2010-04-05 22:49:41 by 1003307944
    [MS] 【求助】“No such file or directory”是怎么回事 (9/938) zhang668 2010-03-22 2010-04-05 22:18:49 by 1003307944
    [Vasp&Me ] 【求助】问一下VASP软件的生产厂家和价格? 48 (2/358) yqcx2006 2010-04-05 2010-04-05 21:39:52 by lono75
    [Siesta& ] 【求助】siesta3.0并行计算问题 (4/551) pengdou 2010-04-01 2010-04-05 16:33:41 by zhangguangping
    [Siesta& ] 【求助】怎样用ATK计算石墨稀的电子结构?? (2/314) dong2024 2010-03-25 2010-04-05 16:06:08 by kaypu
    [Siesta& ] 【求助】散射理论中,一个公式的解释 (4/406) fangyongxinxi 2010-03-25 2010-04-05 16:01:12 by kaypu
    [Siesta& ] 【求助】大家见过这么奇怪的结构吗,上动画了....    ( 1 2 ) 10 (10/727) minmin_0082003 2010-01-28 2010-04-05 15:01:03 by 04nylxb
    [MS] 【求助】超软赝势的建立 5 (1/224) minmin_0082003 2010-04-05 2010-04-05 12:42:31 by minmin_0082003
    [MS] 【求助】这个结构中中的参数怎么用? (1/239) yanbowang 2010-04-05 2010-04-05 12:19:06 by gavinliu7390
    [MS] 【求助】关于final enthalpy的疑问 13 (2/399) willnash 2010-04-05 2010-04-05 10:58:46 by willnash
    [MS] 【求助】Castep中选用动力学计算突然停止了并且也没有输出文件怎么回事啊? (4/435) jieweiwei 2010-03-30 2010-04-05 09:53:25 by hometownlove
    [Vasp&Me ] 【求助】请教文献这句话中left turning point的意思 (评阅-1) (5/451) 雁儿霏霏 2010-03-03 2010-04-05 08:10:56 by 雁儿霏霏
    [Siesta& ] 【求助】固定不了结构,错误为ERROR: sorry, constraint type Position not impleme 14 (2/250) minmin_0082003 2010-01-19 2010-04-05 00:05:33 by zhangguangping
    [Siesta& ] 【求助】想把siesta并行,必须是超级用户吗? (3/443) minmin_0082003 2010-03-25 2010-04-04 22:57:43 by zhangguangping
    [MS] 【求助】Castep 光学性质 剪刀算符 (8/2241) 2008210014 2010-03-31 2010-04-04 22:35:56 by cbFeng200881
    [MS] 【求助】dmol3优化两个物质一起的BINDING ENERGY (2/340) zyj8119 2010-04-02 2010-04-04 21:45:23 by zyj8119
    [Vasp&Me ] 【求助】vasp编译错误,大家帮忙看看 (0/200) 雁儿霏霏 2010-04-04 2010-04-04 21:16:29 by 雁儿霏霏
    [MS] 【求助】Dmol 中的multipolar expansion参数设置 (0/257) zhangying09 2010-04-04 2010-04-04 20:13:25 by zhangying09
    [MS] 【求助】用Forcite分析MSD的问题,急 (4/500) 156727932 2010-04-04 2010-04-04 20:05:35 by gaoymatrix
    [MS] 【求助】dmol3算somos (0/149) number1xu 2010-04-04 2010-04-04 16:56:15 by number1xu
    [MS] 【求助】请问用MS如何计算晶体中原子的震动频率?? 14 (2/219) TYHB 2010-04-04 2010-04-04 14:52:43 by TYHB
    [MS] 【求助】建好模型之后,态密度计算之前出现的问题 4 (3/415) 霍萌 2009-12-16 2010-04-04 14:28:47 by calos818
    [MS] 【求助】我算的态密度怎么和文献报道的不一样 啊    ( 1 2 ) (12/984) btvipvip 2009-12-03 2010-04-04 13:54:23 by guifan
    [MS] 【讨论】【保模赝势】 【超软赝势】的区别    ( 1 2 ) (12/2507) condensed 2009-07-28 2010-04-04 13:50:49 by guifan
    [MS] 【求助】dmol3不显示进程 (0/121) zyj8119 2010-04-04 2010-04-04 13:40:30 by zyj8119
    [MS] 【求助】表面单胞面积 (0/125) 风干了 2010-04-04 2010-04-04 11:34:29 by 风干了
    [MS] 【求助】稀土锰氧化物优化很难收敛 (5/508) zhang668 2010-03-31 2010-04-04 10:14:11 by zhang668
    [Vasp&Me ] 【求助】大家好!问一个关于带隙计算的问题 6 (7/613) jugengfans 2010-03-12 2010-04-04 08:19:14 by 1003307944
    [MS] 【求助】关于castep中DFT+U计算的讨论    ( 1 2 ) 8 (10/1345) 375713000 2010-04-01 2010-04-04 00:00:17 by 1003307944
    [Abinit] 【求助】求助:dalton-2.0编译及测试问题【完结】 (1/367) zhangguangping 2010-04-03 2010-04-03 23:43:04 by 天空空
    [MS] 【求助】优化两个结构,怎么优化到一起成键了? (1/229) zyj8119 2010-04-03 2010-04-03 23:41:25 by zyj8119
    [MS] 【求助】Dmol算乙醇在pd表面反应求助 8 (1ST强帖+1)(3/477) 04nylxb 2010-03-25 2010-04-03 23:32:33 by zyj8119
    [其他] 【2010重要改革!】专家指数1ST强帖,第一性原理版正式上线! (评阅+1) (1ST强帖+1)(7/656) aylayl08 2010-03-25 2010-04-03 23:08:34 by 1003307944
    [Siesta& ] 【求助】三维的自旋密度图 (5/872) emandrei 2010-01-10 2010-04-03 22:58:03 by zhangguangping
    [MS] 【求助】用MS画晶体结构图遇到的问题 (3/616) ming3965 2010-04-02 2010-04-03 22:24:25 by awmc2008
    [Vasp&Me ] 【求助】vasp并行安装错误 (5/521) dahan_sh 2010-03-09 2010-04-03 18:56:13 by wangzg9292
    [MS] 【求助】阶段能量多大合适? (3/496) zhenfeili 2010-04-03 2010-04-03 12:32:52 by gavinliu7390
    [MS] 【求助】有人优化成功过稀土锰氧化物没 5 (0/146) zhang668 2010-04-03 2010-04-03 12:29:55 by zhang668
    [其他] 【分享】盖茨基金会“探索大挑战”第五轮申请启动 (0/14) tgzxzqj 2010-04-03 2010-04-03 11:49:36 by tgzxzqj
    [MS] 【求助】materials studio 5.0的 lic (3/684) whb2477 2010-03-31 2010-04-02 23:11:27 by meadiar
    [MS] 【求助】紧急求助!Windows 7.0改成XP系统为何不能安装MS4.4 4 (评阅+1) (2/180) wholelife 2010-04-02 2010-04-02 22:07:57 by ethu
    [MS] 【求助】Dmol3构型摆放问题 (4/368) wangdading 2010-03-31 2010-04-02 21:55:31 by zyj8119
    [MS] 【求助】请问bond-length tolerance 3 (1/216) nica 2010-04-02 2010-04-02 20:58:25 by hgye
    [MS] 【求助】打开MS出错    ( 1 2 ) 3 (10/600) fu19871111 2010-04-01 2010-04-02 19:54:02 by fu19871111
    [其他] [关贴]【其他】在线答疑:VASP的问题    ( 1 2 3 4 5 6 ) (评阅+12) (58/4760) wuchenwf 2009-12-18 2010-04-02 19:15:06 by gavinliu7390
    [Vasp&Me ] 【求助】使用远程主机上的VASP进行计算    ( 1 2 ) (评阅+1) (13/1347) touchlightly 2010-01-07 2010-04-02 17:54:56 by g_xq96
    [MS] 【求助】方法 作用于对象 失败 (1/196) liweiaudi 2010-04-02 2010-04-02 17:47:01 by 仙儿贝贝
    [Wien2k& ] 【求助】服务器配置 4 (8/764) shiy 2010-03-25 2010-04-02 17:36:42 by xiao72379
    [MS] 【求助】如何计算单电子的情况 (0/219) zhaoyi807 2010-04-02 2010-04-02 15:10:45 by zhaoyi807
    [MS] 【求助】关于核外电子排布的一点疑问 (3/358) zhaoyi807 2010-04-02 2010-04-02 14:47:55 by zhaoyi807
    [其他] 【求助】TiO2问题 (5/358) 13611936804 2010-04-01 2010-04-02 13:08:24 by rfvuhb
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