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[热点] 投稿精细化工 huashmo 2025-12-18 刚刚
[MS] [已完结]如何在GULP模块中固定原子 (7/1066) li_jinchun 2012-07-28 2012-11-15 08:43:06 by xx4751
[MS] [已完结]请教:怎样用CASTEP计算PDos? (6/1372) mcad7 2012-11-13 2012-11-14 22:21:22 by meimeidyh
[MS] [已完结]Dmol中自旋多重度与use formal spin as initial的区别 (2/2010) 风傲孤星 2012-11-14 2012-11-14 18:41:16 by sesea7
[MS] [已完结]压力下的弹性常数出现拐点求解释 (4/447) hwceng0816 2012-11-14 2012-11-14 17:24:56 by lz830617
[MS] [已完结]求各位大侠给看看这个图 (2/364) cocoling 2012-11-14 2012-11-14 15:44:25 by cocoling
[MS] [已完结]MS任务-------pbs作业脚本 计算光学 声子性质出错??? (7/1089) pengliusss 2012-11-12 2012-11-14 14:34:09 by pengliusss
[Wien2k& ] [已完结]初始化问题 (0/257) 绿幽灵1304 2012-11-14 2012-11-14 14:06:56 by 绿幽灵1304
[MS] [已完结]ms中phonon计算问题 (6/976) xiaoqiang0556 2011-11-29 2012-11-14 13:47:00 by tottirocket
[MS] [已完结]晶体数据库的晶体结构疑惑 (2/547) 眉峰 2012-11-11 2012-11-14 11:14:03 by 眉峰
[MS] [已完结]求助MS 5.5 linux 版本 (1/240) w76990480 2012-11-14 2012-11-14 10:59:11 by w76990480
[Vasp&Me ] [已完结]对于六角晶系怎么加应力 (2/1006) xuejing141 2012-11-13 2012-11-14 08:59:50 by xuejing141
[其他] [已完结]求CASTEP 和 VASP 计算磁性问题 (4/1342) 李佳佳佳 2012-10-30 2012-11-14 08:57:55 by 李佳佳佳
[MS] [已完结]MS的计算文件怎么重新导入? (3/526) amition 2012-11-13 2012-11-13 23:09:34 by digghost
[其他] [已完结]有人知道Si(111)-(7×7)的单胞的几何参数啊 (4/642) tianyi220 2012-11-12 2012-11-13 22:32:45 by meimeidyh
[热点前沿 ] [已完结]有关钠离子电池电极模型构建 (0/383) xiaoboy185 2012-11-13 2012-11-13 21:24:58 by xiaoboy185
[Siesta& ] [已完结]不知什么原因造成的? (0/246) 木愚 2012-11-13 2012-11-13 21:16:40 by 木愚
[MS] [已完结]计算Rh的极化率为什么磁性为0? (0/197) kcy87123777 2012-11-13 2012-11-13 21:00:51 by kcy87123777
[MS] [已完结]ELF计算求助啊。。 (1/1772) wuliang0503 2011-11-11 2012-11-13 16:19:54 by 13031043062
[Wien2k& ] [已完结]超胞结构如何建立?    ( 1 2 ) (12/3024) leithron 2011-11-22 2012-11-13 11:54:39 by sunflower_12
[MS] [已完结]MS下构建纳米管 求指导 谢谢 (2/231) lzlgcdc 2012-11-13 2012-11-13 09:32:36 by lzlgcdc
[MS] [已完结]替换掺杂 等效位的问题    ( 1 2 ) (10/912) 菲顶顶 2012-11-08 2012-11-13 09:25:10 by 菲顶顶
[其他] [已完结]压电材料单位,急急急!!! (2/394) gynan2008 2012-11-12 2012-11-13 08:59:30 by gynan2008
[Vasp&Me ] [已完结]BaTiO3的高对称点如何选取 (4/734) fengnan127 2012-11-10 2012-11-12 23:56:27 by tangosnow
[其他] [已完结]求助化学文献 谢谢 (0/124) 红色石头6739 2012-11-12 2012-11-12 21:18:51 by 红色石头6739
[MS] [已完结]如何计算电导;关于金属团簇 (0/178) t13340033021 2012-11-12 2012-11-12 17:48:55 by t13340033021
[资源] [已完结]怎样做图? (1/316) 红色石头6739 2012-11-12 2012-11-12 15:38:36 by nfd好久不见
[MS] [已完结]关于在dmol3中画出静电势的等值面 (5/1752) xiaonei_wc 2012-11-07 2012-11-12 14:06:46 by xiaonei_wc
[MS] [已完结]参照文献用castep画出的态密度图和文献不一样    ( 1 2 3 ) (22/2668) 菲顶顶 2012-10-10 2012-11-12 12:46:32 by 菲顶顶
[MS] [已完结]castep计算总是出错,算了半个月了,天天出错    ( 1 2 ) (12/2084) 菲顶顶 2012-11-10 2012-11-12 12:45:13 by 菲顶顶
[Vasp&Me ] [已完结]请教各位,sic纳米管的类型和直径是怎么归类的?还有vasp图形的问题…… (4/552) lzlgcdc 2012-11-01 2012-11-12 11:14:02 by lzlgcdc
[Siesta& ] [已完结]Co 自旋 (1/928) lu_wei07 2012-11-11 2012-11-11 22:52:33 by lu_wei07
[Vasp&Me ] [已完结]界面计算求助!!! (1/385) fengnan127 2012-11-11 2012-11-11 21:51:50 by fengnan127
[Vasp&Me ] [已完结]服务器 并核分核的问题    ( 1 2 ) (14/718) 707462558 2012-11-05 2012-11-11 17:58:29 by 707462558
[其他] [已完结]学校内的电脑 ssh登陆不上学校内服务器 求支援。。。 (4/845) ted1277 2012-11-08 2012-11-11 15:43:18 by ultra1989
[Vasp&Me ] [已完结]vasp 用什么软件看结构和画图好一些 (4/2363) dingniu2 2012-05-15 2012-11-11 10:54:49 by xwu10
[Vasp&Me ] [已完结]redhat下安装vasp ifort11的编译器和mkl (4/1430) lzlgcdc 2012-11-10 2012-11-10 22:03:54 by lzlgcdc
[QE(Pwsc ] [已完结]求钨的赝式文件。。。 (1/627) qyfzzi 2012-11-10 2012-11-10 17:54:19 by souledge
[MS] [已完结]文献中晶体结构旁边的x,y,z轴怎么标上去的? (2/452) 浩之轻扬 2012-11-10 2012-11-10 17:00:04 by 浩之轻扬
[MS] [已完结]求可导入到MS的Na3Mn(PO4)(CO3)的CIF文件 (0/186) ciouszhb 2012-11-10 2012-11-10 15:46:31 by ciouszhb
[MS] [已完结]MS GdBO3 建模求助 关于分数占据 急,谢谢了! (0/436) wangpei8982 2012-11-10 2012-11-10 14:51:43 by wangpei8982
[MS] [已完结]MS安装出现问题,求大神指导解决。总是提示内存不能为“written” (3/815) 晶晶(辉县) 2012-11-10 2012-11-10 13:50:37 by jerryeast
[MS] [已完结][求助]MS的Tutorial的可重复性 (2/367) dk1013 2012-11-09 2012-11-10 13:43:22 by dk1013
[MS] [已完结]使用MS的castep进行几何优化,错误如下,麻烦大家指导怎么解决,不胜感激! (2/2039) kele1988 2012-11-10 2012-11-10 13:42:58 by kele1988
[Vasp&Me ] [已完结]如何查看vasp中是否编译了vtstscripts (2/4127) xiaoluoj 2012-11-09 2012-11-10 12:54:07 by yuwenxianglong
[MS] [已完结]知道键长键角及晶格常数,能不能建模呢? (2/396) gynan2008 2012-11-09 2012-11-10 12:41:34 by gynan2008
[MS] [已完结]求助dmol3模块的输入文件中怎么指定金属使用赝势基础? (0/387) wazhutao 2012-11-09 2012-11-09 16:10:00 by wazhutao
[热点前沿 ] [已完结]LUMO图如何得来以及orbital energy 如何计算 (7/1412) jianying8996 2012-11-02 2012-11-09 11:14:13 by jianying8996
[Vasp&Me ] [已完结]MedeA之谜 (2/537) fengyu9519 2012-11-08 2012-11-09 10:56:52 by fengyu9519
[MS] [已完结]请问用castep模块算氧原子吸附金属表面大概,计算100个左右的原子大概要多少钱的电脑 (3/1185) inception413 2012-10-19 2012-11-09 10:26:49 by inception413
[其他] [已完结]文献求助 (2/353) lizhiyi1017 2012-11-02 2012-11-09 09:47:23 by lizhiyi1017
[Vasp&Me ] [已完结]查看原子受力的命令具体怎么使用 (0/874) zhuluoluo 2012-11-09 2012-11-09 09:14:37 by zhuluoluo
[热点前沿 ] [已完结][关贴]【求助】怎么从态密度分析某个能级的电子容纳数? (0/435) jay743 2012-11-08 2012-11-08 22:48:32 by jay743
[MS] [已完结]MS 13X沸石 晶胞结构 (0/997) kirora 2012-11-08 2012-11-08 21:10:23 by kirora
[MS] [已完结]布局计算没结果? (0/266) hwceng0816 2012-11-08 2012-11-08 21:04:29 by hwceng0816
[Vasp&Me ] [已完结]求助VASP进行MD计算时INCAR设置-为何原子跑到了一起? (0/698) 04nylxb 2012-11-08 2012-11-08 21:01:37 by 04nylxb
[Vasp&Me ] [已完结]vasp表面计算的结构优化问题 (7/1755) shelay 2012-11-03 2012-11-08 20:40:17 by shelay
[资源] [已完结]求vtotav.f程序 (1/1722) wtt880615 2012-11-08 2012-11-08 20:39:59 by manester52
[MS] [已完结]MS计算中如何获得有效的稳定结构? (7/1644) lzn_t 2012-09-26 2012-11-08 18:59:12 by lingzhi901
[MS] [已完结]Materials Studio 运算失败 错误窗口关了,怎么查看错误原因 (1/901) kele1988 2012-11-08 2012-11-08 17:47:55 by 不在寂寞
[Siesta& ] [已完结]有没有ATK的入门教程? (2/777) yourne 2012-11-03 2012-11-08 16:11:54 by yourne
[热点前沿 ] [已完结]请教XAFS可以做熔体的结构吗? (0/188) yangjian85 2012-11-08 2012-11-08 16:09:06 by yangjian85
[MS] [已完结]怎么消频和频率下的坐标有什么用 (1/333) abc_249 2012-11-02 2012-11-08 15:17:49 by jianying8996
[资源] [已完结]第一性原理5.0软件使用方法 (2/478) 陈夫刚 2012-11-07 2012-11-08 14:54:53 by 陈夫刚
[MS] [已完结]第一次使用MS,添加原子后成了这样的图,请问是哪里错了。。。。    ( 1 2 ) (10/1623) 赵--- 2012-11-06 2012-11-08 12:55:06 by xujc1983
[MS] [已完结]结构优化不收敛啊 (2/1007) 千里千寻373 2012-11-07 2012-11-08 12:37:44 by 千里千寻373
[MS] [已完结]收敛测试与优化的疑问 (5/843) gaoyb18 2012-11-08 2012-11-08 12:06:58 by missu001
[Vasp&Me ] [已完结]怎么判断轨道的类型 (1/625) lyylyy1 2012-11-08 2012-11-08 10:26:23 by ApolloYang
[Vasp&Me ] [已完结]成键电子数是怎么计算出来的? (5/7864) lchunmei001 2011-07-10 2012-11-08 07:27:12 by ApolloYang
[Vasp&Me ] [已完结]优化运行中的问题 (3/671) fengnan127 2012-10-23 2012-11-07 21:43:28 by X.Wang
[MS] [已完结]截断半径的选取 (1/2004) 78tengfei 2012-04-23 2012-11-07 18:56:48 by 风傲孤星
[Vasp&Me ] [已完结]新手安装vasp遇到问题 请高人指点 (0/178) applegxw 2012-11-07 2012-11-07 18:16:10 by applegxw
[Vasp&Me ] [已完结]求稀土元素 Er 的 LDA 赝势 ,谢谢 (5/1389) 人生果 2012-11-05 2012-11-07 16:17:56 by 人生果
[Vasp&Me ] [已完结]新手求问,关于计算铁电材料如BTO不同相的极化问题,以及加压力的问题 (0/873) leonidasn 2012-11-07 2012-11-07 15:54:12 by leonidasn
[MS] [已完结]建立模型 (2/194) mengchouchou 2012-11-07 2012-11-07 13:44:37 by mengchouchou
[Vasp&Me ] [已完结]vasp计算声子特性【已完结】 (1ST强帖+2)(5/1407) fengshiquan 2011-04-18 2012-11-07 13:20:42 by wangchenju
[Vasp&Me ] [已完结]为什么达到结构优化的判据了,vasp还在跑 (5/880) byin 2012-11-06 2012-11-07 11:39:27 by chenweiguang
[Vasp&Me ] [已完结]请教vasp52编译遇到的几个问题,谢谢大家!!! (7/2486) 雁儿霏霏 2012-11-03 2012-11-07 11:34:21 by chenweiguang
[MS] [已完结]SiC纳米线[111]方向建模问题。急急急!谢谢好心人!20金币! (5/1169) 东方琪 2012-11-06 2012-11-07 10:56:18 by 东方琪
[MS] [已完结]Castep出错 在线坐等高手 (0/211) si_lian 2012-11-07 2012-11-07 10:18:16 by si_lian
[MS] [已完结]MS如何随机掺杂建模(绵绵厚意)    ( 1 2 ) (14/3063) adelyzhh 2012-11-03 2012-11-07 00:06:46 by Toapollo
[Siesta& ] [已完结]求在ATK 2008 中计算pdos的脚本 (0/284) forestwolf9291 2012-11-06 2012-11-06 21:12:51 by forestwolf9291
[MS] [已完结]TiO2 DOS 我怎么算不全啊? (0/182) leilei024542 2012-11-06 2012-11-06 19:12:39 by leilei024542
[Abinit] [已完结]Abinit中shiftk,kptrlatt 的用法 (2/463) meyhf 2012-11-06 2012-11-06 18:35:20 by meyhf
[Siesta& ] [已完结]求He的赝势 (3/305) yangxuezhang 2012-11-06 2012-11-06 18:11:45 by yangxuezhang
[MS] [已完结]单层BN片的建模问题 (4/824) xiaoyouzhi 2012-10-25 2012-11-06 16:38:54 by liuyf1110
[Vasp&Me ] [已完结]ISMEAR=1的测试问题    ( 1 2 ) (11/1833) Gina88 2012-11-04 2012-11-06 16:21:24 by Gina88
[MS] [已完结]关于CASTEP模块中的k-points设置问题 (3/1351) missu001 2012-11-05 2012-11-06 15:55:25 by liuyf1110
[MS] [已完结]关于能带,是金属还是半导体? (6/1207) aaq2800 2012-11-02 2012-11-06 15:41:35 by liuyf1110
[MS] [已完结]MS castep计算GaAs 在外压下调制如何实现? (1/349) andy101199 2012-11-06 2012-11-06 15:18:31 by hwceng0816
[MS] [已完结]打开态密度图弹出下列对话框,软件自动关闭 (0/205) yushengbest 2012-11-06 2012-11-06 13:55:47 by yushengbest
[MS] [已完结]三个虚频,两个强度非常低 (4/501) tt.yao 2012-11-04 2012-11-06 13:38:50 by tt.yao
[MS] [已完结]MS问题 (2/794) qujinfeng 2012-04-04 2012-11-06 13:34:51 by qj1989630
[其他] [已完结]请问urbach 能量是什么意思 (0/6402) junmao1989 2012-11-06 2012-11-06 11:06:54 by junmao1989
[Vasp&Me ] [已完结]NFREE 怎么设置有什么用(不是做频率计算) (3/1891) gsln 2012-09-26 2012-11-06 10:46:22 by leozpj
[QE(Pwsc ] [已完结]输出文件出现二进制代码 (4/649) freewain 2012-11-06 2012-11-06 10:41:32 by freewain
[Vasp&Me ] [已完结]弛豫的ISMEAR一般用什么 (2/304) lyylyy1 2012-11-05 2012-11-06 10:35:43 by lyylyy1
[MS] [已完结]求助六角(hexagonal)YMnO3,cif文件 (7/1020) cxf530 2012-10-31 2012-11-06 09:23:43 by cxf530
[MS] [已完结]MS界面鼠标失去功能 (3/416) 书万里 2012-11-05 2012-11-06 07:42:17 by meimeidyh
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