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[热点] 售SCI一区T0P文章,我:8.O.55.1.O54,科目全,可伽急 1uaZt2kAZj2S 2026-10-31 刚刚
[Vasp&Me ] 【求助】差分电荷密度如何画? (3/1269) 020080730 2010-06-01 2011-08-31 07:32:16 by bird007
[Vasp&Me ] 【求助】求证晶格常数的优化    ( 1 2 ) (15/3639) lugang911 2010-06-21 2011-08-31 07:31:51 by bird007
[Vasp&Me ] 【求助】请教利用VASP如何计算某种结构的ZPE (6/2478) tssunrise 2010-07-07 2011-08-31 07:27:57 by bird007
[其他] 【公告】第一性原理版EPI发放实施细则    ( 1 2 ) (评阅+5) (14/6856) youzhizhe 2011-04-18 2011-08-30 20:37:11 by 银笛书生
[版务] [关贴]2011年上半年第一性原理版块专家顾问工资发放 (评阅+10) (4/1105) youzhizhe 2011-06-20 2011-08-30 20:36:57 by youzhizhe
[其他] [关贴]【讨论】版内恶意灌水的标准 (评阅+5) (8/1439) youzhizhe 2011-07-26 2011-08-30 20:36:05 by youzhizhe
[版务] 【版主讨论】版主管理的几点注意事项 (2/637) youzhizhe 2011-08-20 2011-08-30 20:36:00 by youzhizhe
[版务] [关贴]【版务】版主暑假休息时间统计 (评阅+5) (6/1014) youzhizhe 2011-07-18 2011-08-30 20:35:53 by youzhizhe
[MS] [关贴]低成本硅溶胶型内墙涂料的研制 (0/245) fuelcell68 2011-08-30 2011-08-30 15:26:22 by fuelcell68
[MS] 删除MS5.5,装了现在的MS5.0,my computer test失败,请各位高手相救 (1/396) fangwangzz 2011-08-29 2011-08-30 12:27:27 by zzy870720z
[MS] converting to higher synnetry will significantly ...... (1/1456) 飘在空中的雨 2011-08-29 2011-08-30 12:01:54 by zzy870720z
[MS] 请问大家Cij都是在哪里找到的? (1/939) iamkz 2011-08-29 2011-08-29 17:00:24 by 贺仪
[Vasp&Me ] 体系总能量与结构 (2/1324) enola 2011-06-10 2011-08-29 11:02:49 by s20080718
[MS] 【求助】Castep模块的LDA计算中pressure是用什么algorithm加上的 (5/1058) ly958 2011-04-08 2011-08-29 11:00:51 by 哥是传说
[MS] castep 计算设置! (6/1836) zhengjifine 2011-08-21 2011-08-29 10:39:00 by 哥是传说
[Vasp&Me ] 【求助】关于K点测试    ( 1 2 ) (13/1767) lgxyz 2010-11-18 2011-08-28 21:40:36 by dingniu2
[版务] [关贴]二零一一年八月份版主值日报到帖    ( 1 2 ) (评阅+5) (18/1535) gzqdyouxia 2011-08-04 2011-08-28 15:54:00 by mazuju028
[热点前沿 ] 【原创】关于双钙钛矿磁性材料每f.u.交换配位数是6的说明 (评阅+3) (1/1047) identation 2011-04-08 2011-08-27 11:27:39 by kgdu
[Vasp&Me ] 【求助】能带结构的计算的求助    ( 1 2 ) (10/3237) tsy3602 2010-04-15 2011-08-27 10:16:34 by 韩D小希
[MS] castep计算得到的PDOS (2/558) 学员R4ywV3 2011-08-26 2011-08-26 14:33:53 by zdsk
[MS] [color=Yellow]【求助】如何确定晶格大小[/color] (4/1213) 萱月琪琪 2011-04-10 2011-08-26 10:59:28 by 萱月琪琪
[MS] Castep 里面 Find Symmetry怎么用 (3/2089) aa644387857 2011-08-24 2011-08-25 17:33:34 by aa644387857
[MS] 算过渡金属的单原子能量 (7/2449) slogger 2011-07-17 2011-08-25 16:50:44 by slogger
[Vasp&Me ] 【求助】关于VASP 加电场的问题(送金币) (4/1810) gjh123 2010-11-10 2011-08-25 14:49:32 by gjh123
[MS] 【求助】gaussian 收敛 (2/510) mountwar 2011-03-21 2011-08-24 17:21:57 by ellemiu
[MS] 【求助】计算两种相的界面 (3/588) wanders 2011-03-18 2011-08-24 10:35:12 by hh19850402
[Vasp&Me ] NEB寻找过渡态,OSZICAR文件中输出能量差异 (3/931) tfl03 2011-08-16 2011-08-23 20:37:24 by fengangelo
[MS] 【求助】费米面 (3/1628) liangping3881 2010-10-09 2011-08-23 19:10:14 by humeng0811
[MS] 【求助】求spin-unstricted 解析 (2/1179) guohui_Hao 2010-12-11 2011-08-23 18:44:59 by 重楼寻相思
[MS] 【求助】Dmol3进行全电子计算ZnO掺杂 (3/986) xf8349756 2011-03-11 2011-08-23 12:13:03 by frank_zhan
[MS] 【分享】能带分析来看金属、半导体还是绝缘体 (评阅+1) (7/3241) guolianshun 2010-09-25 2011-08-22 15:58:53 by tider
[MS] castep的energy cutoff设置能否改变运算中使用的内存大小 (3/2350) scq123 2011-05-19 2011-08-22 09:25:16 by gaojunfeng83
[Abinit] 分享一篇文章 MIT G. Ceder Thermodynamics of LixTiO2 from first principles (3/784) wienelxy001 2011-08-14 2011-08-21 18:07:56 by glcaihong
[MS] 聚合物模拟 (0/261) zhangzhiga 2011-08-21 2011-08-21 13:31:35 by zhangzhiga
[Siesta& ] [用于构建在ATK中构建双探针体系]小工具 (3/915) fan159 2011-08-06 2011-08-20 21:20:56 by guoyc
[热点前沿 ] 自旋体系的声子计算应该用什么软件呢? (5/2392) identation 2011-07-03 2011-08-20 21:09:18 by sg18408926
[Abinit] Abinit的GPU加速 (评阅+2) (5/1255) zjuer 2011-07-01 2011-08-20 14:38:34 by vv_china
[MS] Spin(har)是代表什么? (3/1079) zdsk 2011-08-18 2011-08-19 14:21:11 by zdsk
[MS] DPD模拟微相半径如何求呢 (0/247) 466902981 2011-08-18 2011-08-18 17:25:17 by 466902981
[MS] 【求助】现在大半径碳纳米管的掺杂 建立超胞要计算多少个原子 (5/955) zhanglx8632 2011-04-10 2011-08-18 16:11:26 by mengnan0501
[热点前沿 ] 谁了解orbital-free density functional theory? (1/348) ikea1984 2011-08-18 2011-08-18 12:51:06 by goldenfisher
[MS] 大家建立晶胞是直接导入MS自带的,还是自己手工建立? (2/607) 飘在空中的雨 2011-08-17 2011-08-17 21:50:26 by 飘在空中的雨
[Vasp&Me ] VASP是不是可以设置OUTCAR的输出信息的详细程度 (8/1857) vodka 2011-08-16 2011-08-17 09:30:59 by liuchunlin
[其他] 第一性原理就业前景 (5/1770) 胡同学 2011-08-13 2011-08-17 07:03:18 by shengxiaohong
[MS] 吸附和负载是一样的吗? (1/974) 飘在空中的雨 2011-08-15 2011-08-16 23:11:33 by feass2
[MS] 如何采用第一性原理计算H原子在Cr2O3晶体表面的吸附和在晶体中的扩散 (7/2704) yqhkevin 2011-08-09 2011-08-16 10:30:34 by yqhkevin
[MS] 【求助】关于过渡态和热力学性质 (4/1295) emma82 2010-07-15 2011-08-15 19:31:59 by uuv2010
[其他] 【求助】第一性原理模拟居里温度 (6/1995) weixp2008 2010-10-09 2011-08-14 10:51:43 by zdsk
[MS] MS-CASTEP-计算总时间 (1/286) zjj760120 2011-08-10 2011-08-12 19:58:06 by zdsk
[Siesta& ] 【求助】Smesr参数 (1/467) wangrenni 2010-04-22 2011-08-11 09:27:36 by identation
[MS] 【求助】关于MS计算得到的总能问题 (5/1032) llg1987 2011-04-13 2011-08-10 15:50:11 by zdsk
[MS] 【求助】(energies not corrected for finite basis set) ?? (15/3812) muzi1984 2011-03-08 2011-08-10 15:49:02 by zdsk
[Siesta& ] 关于windows系统中,VNL右侧main windows的设置问题 (0/402) zrunnerup 2011-08-10 2011-08-10 11:22:43 by zrunnerup
[其他] only one paper will earn you NATURE AND SCIENCE (2/583) cavediger 2011-07-13 2011-08-10 10:48:43 by cqufgd
[MS] 关于CASTEP的几何优化的两个疑惑。希望大家一起讨论讨论 (6/2754) Tea_Candy 2011-08-07 2011-08-10 10:43:03 by dxcharlary
[Abinit] 静态static与t=0,p=0 (0/312) yy08 2011-08-09 2011-08-09 15:24:48 by yy08
[MS] 【求助】MS 5.5 安装完毕后,计算时失败 (10/2645) nnwang 2011-03-18 2011-08-09 10:03:48 by 安德
[其他] 第一性原理计算出来的磁性和由SQUID仪器测出来的磁性如何换算? (5/2412) 知尔 2011-07-10 2011-08-07 08:25:26 by nodding
[QE(Pwsc ] GPU-enabled beta release of Quantum ESPRESSO is available (评阅+2) (2/578) chrinide 2011-05-28 2011-08-06 23:38:19 by 子虚乌有5388
[MS] 【求助】MS的help里关于用CBMC的一句话看不懂 (1/546) hukd 2011-03-11 2011-08-06 16:24:04 by 咖啡喝不醉
[MS] 关于电脑主频和CASTEP计算速度的关系 (2/457) 飘在空中的雨 2011-08-04 2011-08-05 21:10:19 by 飘在空中的雨
[版务] [关贴]二零一一年七月份版主值日报到帖    ( 1 2 3 ) (评阅+5) (27/1522) youzhizhe 2011-07-01 2011-08-03 19:48:54 by 贺仪
[Vasp&Me ] 闪锌矿结构的GaN晶格参数是多少? (5/1494) 215215 2011-08-01 2011-08-03 13:46:02 by 215215
[MS] 有做FeSi2热电材料的虫子吗 (0/239) 李翔1986 2011-08-03 2011-08-03 09:10:12 by 李翔1986
[MS] 【求助】MS安装 (5/913) sss3012 2011-03-12 2011-08-02 21:57:04 by lcliuchem
[Vasp&Me ] 应该用哪个费米能的值? (7/1118) nkleof 2011-07-31 2011-08-02 18:26:08 by nkleof
[MS] 明日硕士答辩—散尽金币,祈福~    ( 1 2 3 4 5 6 .. 10 ) (463/17853) 水之源 2011-06-26 2011-08-02 09:39:43 by gaojunfeng83
[其他] 【求助】有空位的体系的电子结构中的vacancy state (4/928) wanglianli136 2010-12-26 2011-08-01 09:17:40 by xiaozhigang
[版务] [关贴]2011暑假期间斑竹值日安排 (评阅+3) (2/674) youzhizhe 2011-07-31 2011-07-31 21:57:45 by gzqdyouxia
[热点前沿 ] 流感病毒跨膜通道调控机制研究获进展 (评阅+2) (2/486) dubo 2011-07-31 2011-07-31 21:03:31 by dubo
[Vasp&Me ] 【求助】Berry Phase 计算问题 (1/576) whw19850730 2010-07-02 2011-07-31 09:26:24 by donggaomin
[MS] CASTEP是如何确定费米面位置的? (5/2162) 火柴天堂7909 2011-07-25 2011-07-30 14:12:51 by 贺仪
[Vasp&Me ] 弹性常数计算 (12/1797) wujuying 2011-07-23 2011-07-26 21:37:19 by howberg
[Vasp&Me ] [关贴]slab模型中心层DOS    ( 1 2 ) (58/3956) nkleof 2011-07-24 2011-07-26 09:12:53 by bingmou
[Vasp&Me ] 【求助】请教NEB问题 (2/494) mzshchen 2011-01-15 2011-07-26 08:46:27 by bingmou
[MS] 【求助】关于fermi level,大家看看红色对不? (6/1190) erylingjet 2010-12-31 2011-07-25 22:00:26 by erylingjet
[Vasp&Me ] 【求助】关于bader的一个问题 (3/1243) fanjing_83 2010-11-22 2011-07-25 20:11:32 by dickli2008
[其他] 有没有国外版类似的小木虫的学术网站? (0/3597) fangyongxinxi 2011-07-25 2011-07-25 11:54:16 by fangyongxinxi
[其他] [关贴]请积极参与第一性原理版块LOGO设计大赛! (金币≥500)(40/73) youzhizhe 2011-07-10 2011-07-24 20:20:04 by star_zhang
[Vasp&Me ] 【已解决】VASP自旋轨道耦合scf计算 (2/1410) zhang668 2010-11-30 2011-07-23 21:11:29 by dragonlong
[MS] 【求助】dmol里全电子计算和半核近似计算画出dos很不一样    ( 1 2 ) (13/1702) lvxin007 2010-12-16 2011-07-23 16:52:55 by 有奖问答
[Vasp&Me ] 【求助】关于vasp态密度计算    ( 1 2 ) (10/3773) luohubin 2010-08-25 2011-07-22 16:21:55 by mengnan0501
[Abinit] abinit6.2.3的安装运行 (6/1685) jiaxh 2011-07-21 2011-07-21 19:40:23 by jiaxh
[Vasp&Me ] 运算vasp时出现提示‘OS*里没有东西输出是什么原因引起的? (3/1093) tt-0-8 2011-07-13 2011-07-21 17:41:13 by dazao
[MS] 【求助】CASTEP 输出有几点看不懂(请指教!) (7/2020) yankai131 2010-06-10 2011-07-21 15:17:40 by dlthl
[MS] 【求助】failed to load the state of view manager object (2/475) charityqi 2010-10-21 2011-07-20 14:13:45 by hugoxia
[Vasp&Me ] 求助:关于轨道杂化 (9/3043) klwang 2011-06-30 2011-07-20 10:37:53 by dujunhui
[其他] 【求助】谁有各种算法(LDA GG LSDA 等)的介绍资料? (5/1467) 贺仪 2010-11-07 2011-07-20 09:12:11 by zhxbaig
[Vasp&Me ] 【解决】vasp自旋轨道耦合版本计算共线磁矩和非磁合适吗 (5/2449) zhang668 2010-11-23 2011-07-20 08:35:31 by 贺仪
[Vasp&Me ] VASP北京交流会资料 (1/412) enola 2011-07-19 2011-07-19 13:06:17 by uuv2010
[MS] 对于第一性原理的认识 (评阅+1) (2/673) luoluoasdf 2011-07-18 2011-07-19 11:06:09 by identation
[MS] 请问从态密度图上能得出什么信息? (1ST强帖+1)(4/2719) aa644387857 2011-07-18 2011-07-19 10:40:14 by aa644387857
[Vasp&Me ] 失望 (评阅+1) (1ST强帖+1)(5/728) gloomy2004 2011-07-19 2011-07-19 10:14:22 by csfn
[Vasp&Me ] 【求助】Vasp5.2中 "optic"这个命令的使用 (5/2098) taviya 2010-12-16 2011-07-18 19:23:34 by liliangfang
[Abinit] Abinit 新旧版计算结果差别多大可以认为正常,没有安装错误之类的问题。 (4/1992) lei0819 2011-07-05 2011-07-18 07:53:47 by lei0819
[Siesta& ] 【求助】程序出错 (4/1682) 等待的心 2010-06-12 2011-07-17 17:59:23 by zhangguangping
[热点前沿 ] 手性分子能否通过计算区别开来? (3/1096) cenwanglai 2011-06-06 2011-07-17 16:06:36 by zhaosl_168
[Vasp&Me ] 【求助】vasp并行安装mpich2的错误    ( 1 2 ) (10/3922) 夕阳西下 2010-11-10 2011-07-16 20:37:44 by souledge
[其他] 请问bond lengths distribution的纵坐标是什么? (2/637) xiaojivan 2011-07-16 2011-07-16 17:27:33 by xiaojivan
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