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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
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[热点] 博士读完未来一定会好吗 stryry 2025-12-15 刚刚
[MS] 【求助】如何计算结合能    ( 1 2 ) (12/13775) chzhmei 2009-12-21 2011-09-23 22:04:42 by 加油再加油
[MS] 【求助】请教关于电子密度分布图的问题 (4/1834) yangyingwe 2010-06-07 2011-09-23 16:58:58 by guolianshun
[Vasp&Me ] lev00 画图老出现问题，错在哪了？ (9/1469) kmw.8668 2011-09-21 2011-09-23 08:19:37 by bingmou
[MS] 【求助】重装MS后gateway出问题了 (2/457) 水之源 2011-03-08 2011-09-23 07:11:01 by theallz
[Siesta& ] 【求助】mkl+ifort+openmpi+siesta3.并行安装出错 (8/1615) bjwang 2010-07-25 2011-09-22 23:47:15 by oycn
[Vasp&Me ] 表面上一个氧分子的生命历程 (评阅+2) (8/846) cavediger 2011-05-18 2011-09-22 22:49:59 by cenwanglai
[其他] 怎么定义这两篇文章？ (8/1271) goldenfisher 2011-05-17 2011-09-22 19:53:37 by blue.wh
[MS] 关于表面能的定义 (3/1176) hhp102 2011-09-15 2011-09-22 15:08:07 by libo31107
[Wien2k& ] optimized (0/346) 哥是传说 2011-09-22 2011-09-22 15:01:12 by 哥是传说
[Vasp&Me ] 计算空位能 (11/1504) fengshiquan 2011-06-21 2011-09-22 10:42:43 by fengshiquan
[Siesta& ] SIESTA群中的乐子一例 (7/1028) zhangguangping 2011-09-21 2011-09-22 08:10:02 by zhangguangping
[Abinit] 【求助】abinit除了能用GW对G点进行能带修正以外还能不能对其他高对称点的帶隙进行修� (8/1385) zxling 2010-05-06 2011-09-21 16:17:02 by 魏孟钟灵
[QE(Pwsc ] 【求助】pwscf计算中的warning要紧吗？如何消除呢？ (9/1722) identation 2011-01-14 2011-09-21 11:02:48 by yinwei_li
[Wien2k& ] 压强对band gap的影响 (7/1841) Nocturne 2011-08-30 2011-09-21 06:22:14 by utdwang
[Vasp&Me ] 【求助】xftp不能运行 (2/672) bird007 2011-04-04 2011-09-20 22:58:51 by bird007
[Vasp&Me ] 【求助】NEB算鞍点 过渡态    ( 1 2 ) (12/2153) chuchu6816 2010-05-28 2011-09-20 22:40:08 by wujing110
[MS] 这个模型用MS怎么建 (2/283) lufly89 2011-09-19 2011-09-20 09:07:54 by lufly89
[Vasp&Me ] 请问FFT-Grid的位置 (2/674) byin 2011-09-18 2011-09-20 09:00:33 by byin
[其他] 【其他】30万左右购买集群 (1/397) wuli8 2011-02-15 2011-09-19 20:02:24 by zhangguangping
[MS] Amorphous Cell (0/197) zhangzhiga 2011-09-19 2011-09-19 19:45:31 by zhangzhiga
[MS] 【求助】Bond Population 算出来是负值有问题吗？ (8/2608) limaojlu 2009-11-26 2011-09-19 09:44:47 by jinzhulin000
[Siesta& ] ATK能不能计算高频特性？ (1/407) zrunnerup 2011-09-11 2011-09-18 14:08:31 by valenhou001
[其他] 大家写作时晶体结构图是否直接就是用MS中的图？ (1/287) xcuoyevol 2011-09-16 2011-09-17 09:27:45 by uuv2010
[MS] 这种分子动力学计算的图在MS中可以用那个模块计算出来？Dmol可以吗？ (2/310) stonezhoujun 2011-09-16 2011-09-17 09:15:00 by uuv2010
[MS] 【求助成功】高温高压 (3/491) humeng0811 2010-12-22 2011-09-16 19:04:45 by awmc2008
[Vasp&Me ] 精华I:  【原创】好消息：可视化VASP的分子轨道的转换程序vaspmo    ( 1 2 3 ) (+4) (评阅+5) (21/5501) neweroica 2010-01-25 2011-09-16 16:54:56 by liujuan8704
[版务] 值日相关 (评阅+3) (5/344) 贺仪 2011-09-07 2011-09-16 16:02:24 by youzhizhe
[MS] [关贴]【求助】如何理论计算晶体的自由体积？ (3/1058) tandz 2010-05-26 2011-09-16 15:18:26 by zkdanny
[MS] 关于费米能级    ( 1 2 ) (1ST强帖+1)(14/3409) fagege2010 2011-05-16 2011-09-16 10:37:57 by gougou531
[MS] 如何用MS构建反尖晶石结构ZnFe2O4. (0/307) lywhit 2011-09-14 2011-09-14 18:18:10 by lywhit
[MS] 【求助】dmol 中Overlap Matrix结果分析 (3/694) 278036903 2010-07-12 2011-09-14 16:59:56 by earthwater
[MS] 【其他】有没有用MS计算ZnS团簇的 (1/562) jieweiwei 2010-06-06 2011-09-14 10:36:41 by zsl_321123
[Vasp&Me ] 这是一种什麽样的计算方法？ (4/595) kmw.8668 2011-08-30 2011-09-14 09:51:01 by dxcharlary
[版务] [关贴]中秋节专家顾问与版主津贴领取    ( 1 2 ) (评阅+55) (12/723) 贺仪 2011-09-12 2011-09-13 09:34:40 by wenjlu
[MS] 有实验坐标还要优化结构吗 (5/521) scq123 2011-09-09 2011-09-13 08:32:31 by scq123
[版务] 第一性原理版块节日津贴发放方案 (评阅+3) (2/456) youzhizhe 2011-06-20 2011-09-12 22:27:12 by fegg7502
[其他] [关贴]【活动】中秋节大礼再现！常来木虫第一版，惊喜更多！ (评阅+50) (47/1449) 贺仪 2011-09-12 2011-09-12 16:48:11 by sym0602
[MS] 【求助】我用MS做出来的电子密度图，我想在上面加上坐标    ( 1 2 ) (10/1408) liu852388 2009-10-11 2011-09-12 16:12:05 by guolianshun
[MS] CASTEP存出的Pbnm CIF文件Vesta2.1.4显示错误解决方法 (0/336) babaleo 2011-09-12 2011-09-12 11:32:59 by babaleo
[MS] 【求助】关于电子密度图或差分密度图 (4/1188) clap_pl 2011-01-04 2011-09-12 11:14:02 by guolianshun
[MS] 关于压力下Mulliken电荷的反向转移! (3/1026) Akuang 2011-09-11 2011-09-11 18:43:49 by hakuna
[热点前沿 ] 温度 振动模式 频率 (1/716) wanglei200 2011-09-05 2011-09-11 09:23:37 by geyizhi
[Vasp&Me ] 晶格常数和能量是这种形式？ (3/1120) pgi1706 2011-09-08 2011-09-10 21:41:01 by pgi1706
[MS] MS5.0 哪个是算布居数的呢？ (0/877) shshshuang 2011-09-10 2011-09-10 09:39:35 by shshshuang
[Siesta& ] 【求助】siesta计算声子 (16/3088) sihang 2010-11-10 2011-09-10 00:36:30 by identation
[Siesta& ] 【求助】参数对计算结果的影响 (5/901) yashumimi 2010-10-11 2011-09-08 20:28:41 by 隆长江
[MS] 【求助】用DFT-D算法不能优化分子的几何结构啊，不知道哪里出错了呢 (5/2210) xiaocuicui 2011-03-11 2011-09-08 20:19:13 by qi-cheng
[MS] ms赝势交流 (3/876) nwx_ky 2011-09-08 2011-09-08 14:37:17 by xiaocui1987
[MS] 【求助】ms计算丁烷的密度 (3/411) weiyan887 2011-01-17 2011-09-07 22:08:50 by wpx890210
[其他] 第一性原理的文章一般都投向那些杂志？ (2/703) zengtxnc 2011-09-07 2011-09-07 19:19:19 by shxincui518
[Vasp&Me ] 第一性原理活动 (9/1568) 胡同学 2011-09-06 2011-09-07 18:27:31 by bbhuang
[MS] ms服务器计算的时候，只要涉及力场的都不能计算 (3/394) 贺仪 2011-09-07 2011-09-07 16:58:29 by zzzs123456
[QE(Pwsc ] 拉曼 (3/402) 4010808 2011-09-06 2011-09-07 16:58:13 by zzzs123456
[MS] 【求助】有人用Dmol3做过第一性原理分子动力学吗 (9/2511) chimegreen 2010-10-21 2011-09-07 09:58:20 by xujc1983
[QE(Pwsc ] 并行计算如何实现k点平均分配？ (5/1779) gemucai 2011-09-06 2011-09-07 08:09:09 by gemucai
[热点前沿 ] 计算化学（物理）热门方向讨论与交流 (2/336) pashanhu105 2011-09-06 2011-09-06 10:49:20 by pashanhu105
[MS] 服务器另外安装MS需要注意哪些？ (1ST强帖+1)(5/646) scq123 2011-09-02 2011-09-05 13:49:32 by scq123
[版务] [关贴]新学期版主签到帖 (评阅+2) (7/582) youzhizhe 2011-09-02 2011-09-05 13:08:12 by bingmou
[MS] MS不能计算，求高手指点 (5/1084) fangwangzz 2011-08-27 2011-09-04 08:42:48 by qiudong1009
[MS] 计算成功，但是有一个提示是什么意思？ (0/573) zdsk 2011-09-03 2011-09-03 21:50:37 by zdsk
[MS] 【求助】在MS中如何进行STM模拟 (5/1839) a1597916 2010-04-25 2011-09-03 15:55:59 by 顺水
[Vasp&Me ] 【其他】vasp_band.exe处理的数据怎么最后不一样啊？ (1ST强帖+1)(15/2923) Gina88 2011-04-04 2011-09-02 10:50:31 by guolianshun
[QE(Pwsc ] 【求助】关于费米能级和能量校准的问题    ( 1 2 ) (15/2509) idoldog 2010-04-12 2011-09-02 10:03:05 by guolianshun
[其他] [关贴]【其他】★★★★★版主评阅线★★★★★上面未评-下面已评 (金币≥65535)(0/279) youzhizhe 2011-04-11 2011-09-01 10:54:50 by youzhizhe
[MS] 形成能计算中化学势的问题，四元化合物的化学势该怎么确定？ (1/1157) 风萧萧栖 2011-08-31 2011-08-31 19:08:52 by awmc2008
[Vasp&Me ] 请问大家计算能带时KPOINTS是怎么设置的 (0/986) Tea_Candy 2011-08-31 2011-08-31 17:26:03 by Tea_Candy
[其他] 电荷密度显示程序 (0/223) 子虚乌有5388 2011-08-31 2011-08-31 14:22:03 by 子虚乌有5388
[MS] 求助,CASTEP计算出错 (2/309) zdsk 2011-08-30 2011-08-31 10:38:39 by zdsk
[Vasp&Me ] 【求助】差分电荷密度如何画？ (3/990) 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 ) (15/2601) 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 (6/2185) 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) (14/5873) 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) (4/749) 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) (8/970) 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 (2/382) 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) (6/694) 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 (0/180) 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 (1/282) fangwangzz 2011-08-29 2011-08-30 12:27:27 by zzy870720z
[MS] converting to higher synnetry will significantly ...... (1/1370) 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？ (1/859) iamkz 2011-08-29 2011-08-29 17:00:24 by 贺仪
[Vasp&Me ] 体系总能量与结构 (2/1110) 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 (5/767) ly958 2011-04-08 2011-08-29 11:00:51 by 哥是传说
[MS] castep 计算设置！ (6/1593) 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 ) (13/1339) 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) (18/911) 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) (1/827) 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 ) (10/2546) tsy3602 2010-04-15 2011-08-27 10:16:34 by 韩D小希
[MS] castep计算得到的PDOS (2/434) 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] (4/809) 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 (3/1875) aa644387857 2011-08-24 2011-08-25 17:33:34 by aa644387857
[MS] 算过渡金属的单原子能量 (7/2037) 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） (4/1458) gjh123 2010-11-10 2011-08-25 14:49:32 by gjh123
[MS] 【求助】gaussian 收敛 (2/392) mountwar 2011-03-21 2011-08-24 17:21:57 by ellemiu
[MS] 【求助】计算两种相的界面 (3/477) 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 (3/793) tfl03 2011-08-16 2011-08-23 20:37:24 by fengangelo
[MS] 【求助】费米面 (3/1362) liangping3881 2010-10-09 2011-08-23 19:10:14 by humeng0811
[MS] 【求助】求spin-unstricted 解析 (2/1053) 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 (3/780) xf8349756 2011-03-11 2011-08-23 12:13:03 by frank_zhan
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