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[热点] 风把牡丹吹跑了 myrtle 2026-05-14 刚刚
[热点前沿 ] 物质的形成能 (1ST强帖+1)(4/1265) stonezhoujun 2011-04-19 2011-05-12 11:08:22 by dujunhui
[MS] 关于结构优化问题 (3/1258) wuyan070987 2011-05-11 2011-05-11 23:04:11 by cg陈
[Vasp&Me ] 【求助】vasp态密度和能带图求助 (4/1487) 15093657516 2011-04-15 2011-05-11 20:02:37 by bingmou
[其他] 不知有没有人做过用格林函数微扰法计算半导体的点缺点的? (0/336) 发光的橘子 2011-05-11 2011-05-11 18:07:05 by 发光的橘子
[MS] 【求助】请问如何处理同一位置上有两种原子的情况? (3/655) mafei028 2010-04-25 2011-05-11 16:07:08 by ese
[其他] 请问什么软件可以计算同位素效应? (4/1283) buble 2011-05-10 2011-05-11 15:50:32 by buble
[Vasp&Me ] 【求助】xp下p4vasp打不开vasprun.xml (5/2247) lgxyz 2011-01-21 2011-05-11 15:49:16 by 贺仪
[Vasp&Me ] vasp加压计算 (2/1162) zhnono 2011-05-11 2011-05-11 14:37:46 by zhnono
[Vasp&Me ] 【求助】怎么不产生PROCAR 文件 (8/2094) xx2008 2011-01-24 2011-05-10 23:07:08 by songdewang
[MS] 不同的配置的电脑,收敛的迭代次数不同,能量计算结果也不同,可信么? (6/2486) coffey7835 2011-05-09 2011-05-10 19:57:11 by coffey7835
[Vasp&Me ] 请教一下各位关于如何在金属表面催化反应的计算中引入载体上基团的影响? (0/589) w793078324 2011-05-10 2011-05-10 15:43:15 by w793078324
[MS] 【求助】ms5.5单机多核并行问题 (9/2213) ahu1221 2011-03-30 2011-05-10 14:05:46 by ahu1221
[Vasp&Me ] 【求助】重金悬赏 计算软件的几个问题,悬赏150个金币。    ( 1 2 ) (11/2732) vasp001 2010-09-20 2011-05-10 11:27:37 by xiao72379
[MS] 团簇频率的实验值和理论值相差多少合理? (0/350) yawen0215 2011-05-10 2011-05-10 10:50:40 by yawen0215
[其他] 投票:  【投票】【我的故事】活动优秀故事评选 (评阅+5) (40/2797) ym23 2010-12-28 2011-05-10 10:32:38 by flycn2002
[Siesta& ] 【求助】安装siesta2.0.2时如何编译arch.make?? (1ST强帖+1)(17/3472) mayim2008 2011-04-06 2011-05-09 22:34:27 by yangjun102
[热点前沿 ] 【求助】想用Monte Carlo方法预测晶体磁性转变温度应该用什么程序 (5/1698) lxjuan 2010-06-20 2011-05-09 22:24:20 by identation
[其他] 做第一性原理计算的北京的博士,是否可以聚聚,交流一下呢? (5/1081) zsl_321123 2011-04-29 2011-05-09 20:06:25 by hanpeng972
[MS] [关贴]【求助】MS怎么计算dipole moment? (2/543) navyzhang 2011-03-21 2011-05-09 13:02:24 by yss2790
[Abinit] abinit 能计算团簇模型吗??求指点一二 (1/465) fanny0007 2011-05-09 2011-05-09 10:00:50 by jinbiandou
[QE(Pwsc ] 请问如何将gamma点的声子振动频率可视化? (0/935) gemucai 2011-05-09 2011-05-09 09:42:25 by gemucai
[MS] 如何降低原子数? (0/410) coffey7835 2011-05-09 2011-05-09 09:35:51 by coffey7835
[MS] 【求助成功】ICSD数据库    ( 1 2 ) (12/1661) liuhongge1 2010-09-02 2011-05-09 09:26:42 by hh19850402
[Vasp&Me ] 计算引入空穴数 (3/715) wanglei200 2011-05-08 2011-05-08 20:56:47 by wanglei200
[MS] 请教一个关于MS里计算出的能带结构图的问题 (5/1611) Tea_Candy 2011-05-08 2011-05-08 15:18:04 by hgye
[Vasp&Me ] vasp晶格优化时的对称性问题 (2/1396) 发光的橘子 2011-05-06 2011-05-08 13:35:21 by buct2010
[MS] 【求助】Materials-studio可以搭建氧化铝模型吗 (5/1624) zhaogl 2010-12-31 2011-05-08 11:00:01 by zhangming341
[Abinit] abinit能否处理一个位置被两种元素占据的固溶体的能带和态密度 (1ST强帖+1)(10/3285) ljjhb1 2011-05-07 2011-05-08 10:35:53 by fzx2008
[MS] 【求助】如何构建TiO2纳米管 (8/1869) xiaoling0916 2010-06-23 2011-05-08 10:01:55 by frank_zhan
[MS] 弹性性质批任务计算失败 (0/311) piao2004ha 2011-05-08 2011-05-08 09:37:21 by piao2004ha
[其他] 【求助】Re单质晶体在常温常压下的晶体结构和原子坐标 (1/622) 568450411 2011-04-13 2011-05-07 23:13:40 by tider
[Vasp&Me ] 【求助】结构优化 (12/1755) swx0789 2011-02-17 2011-05-07 22:57:19 by tider
[MS] [求助]请教,购买castep模块需要多少钱呀,有买过的给个参考,谢谢 (3/1159) ljjhb1 2011-04-19 2011-05-07 21:49:31 by 274273
[MS] 【求助】dmol3画PDOS (5/1426) scq123 2010-12-08 2011-05-07 15:36:35 by yufengjiayou
[QE(Pwsc ] 如何用cp.x做结构优化 (3/1114) huazhorg 2011-05-06 2011-05-06 22:42:07 by huazhorg
[Vasp&Me ] vasp ftp (3/461) hlshi 2011-04-26 2011-05-06 22:13:26 by sars518
[Vasp&Me ] 【求助】linux下vasp联机问题 (2/620) wcislichk 2010-11-16 2011-05-06 16:08:04 by 风间的记忆
[Vasp&Me ] 【其他】关于莫特绝缘体 (2/1588) wanglei200 2011-01-05 2011-05-06 15:33:02 by franch
[MS] 结合能,, (4/906) mk1599 2011-04-28 2011-05-06 14:50:35 by 薛金祥
[MS] MS5 lisence问题 (2/304) wanders 2011-05-02 2011-05-06 10:59:32 by franch
[其他] 【其他】国内团簇方面的牛人 (6/1297) 徐亮8090 2010-05-17 2011-05-06 10:55:48 by ym23
[Vasp&Me ] VASP一次性优化锐钛矿TiO2晶格常数时出错!! (6/2389) buct2010 2011-04-15 2011-05-06 10:00:17 by 发光的橘子
[Vasp&Me ] 【求助】VASP5.2 f951: error: unrecognized command line option "-assume (1/2223) jxx0108 2011-01-06 2011-05-06 09:27:08 by guohuazhong
[其他] 【求助】如何从计算入手来研究硅中杂质行为? (评阅+1) (5/1447) dwkang1222 2010-06-23 2011-05-05 21:04:41 by franch
[MS] 【求助】如何模拟STM (1/1297) Binl 2010-08-03 2011-05-05 20:58:31 by franch
[MS] 【求助】基组重叠误差分析 (1/1005) pengge 2010-07-23 2011-05-05 20:55:00 by pengge
[Vasp&Me ] 【求助】vasp frozen d电子 (4/498) zhaohuxian 2010-08-25 2011-05-05 20:51:43 by franch
[MS] 【求助】收敛问题 (16/1824) crystalgirl1 2011-04-08 2011-05-05 20:35:04 by hhp102
[Vasp&Me ] 【求助】sigma优化,EENTRO = 0.00000000    ( 1 2 3 ) (27/2284) Prettyswan 2010-07-16 2011-05-05 19:25:05 by zhang_jaj
[Siesta& ] 晶格常数 不能输出,贴出输入的.py文件。大家看看哪里写错了 (1/488) tiantian2921 2011-05-05 2011-05-05 19:20:43 by tiantian2921
[热点前沿 ] 表面与纳米管的催化活性比较 (3/761) zhuguomin1 2011-05-04 2011-05-05 19:16:01 by zhuguomin1
[Vasp&Me ] 【其他】vasp赝势库 (5/1469) chimegreen 2010-04-13 2011-05-05 15:17:29 by 328756249
[QE(Pwsc ] PWSCF 中一部分GGA的限制 (0/432) howberg 2011-05-05 2011-05-05 14:47:42 by howberg
[Vasp&Me ] 为什么没有产生 CHG 文件?(MedeA-VASP5.2) (5/1525) keitapsp 2011-05-04 2011-05-05 13:40:57 by youzhizhe
[MS] 能否通过调整参数更改Dmol计算出来的态密度的能量范围? (1/373) xiaojivan 2011-05-04 2011-05-05 10:20:39 by xiaojivan
[MS] 【求助】dmol中的overlap matrix (7/1299) wanglianli136 2010-06-05 2011-05-05 09:47:33 by yshl7237
[MS] 安装MS后计算时出现截图所示问题该怎么办 (金币≥1)(6/50) kong我就是我 2011-05-04 2011-05-05 09:23:08 by Tea_Candy
[其他] 经典原子模拟和第一性原理计算结果不一致,该相信那个? (2/705) tfl03 2011-05-04 2011-05-04 22:18:04 by bingmou
[Vasp&Me ] 【求助成功】请问如何用VESTA打开POSCAR或CONTCAR,想在画电荷密度时显示结构 (4/3902) first_yg 2011-05-04 2011-05-04 20:20:00 by first_yg
[MS] 【求助】急需要解决的问题!请高手帮忙 (7/522) s20080718 2010-09-21 2011-05-04 16:13:48 by yaodu
[MS] 证书问题 (7/755) mk1599 2011-05-04 2011-05-04 14:23:33 by keanvi
[其他] 看看这两篇文章,有什么感受?    ( 1 2 ) (评阅+2) (18/3080) babyrainw 2011-05-02 2011-05-04 00:00:09 by eyoungzhiwei
[MS] 【求助】为什么计算体系的lumo随电场增加徒然升高 (1/415) yanch000 2010-10-14 2011-05-03 10:43:53 by franch
[Siesta& ] 【求助】费米能级算的貌似不对 (8/1487) smartly 2010-08-02 2011-05-03 09:25:54 by ese
[MS] 【求助】磁性对电荷转移的影响 (2/322) 薛金祥 2011-04-15 2011-05-03 08:51:27 by galiha
[MS] 【求助】对于周期性体系能做频率分析吗? (1/384) daochunhan1327 2010-11-07 2011-05-03 08:20:35 by zsl_321123
[热点前沿 ] 【求助】请教,多铁性材料介电极化的研究(可否不考虑spin polarized而单独研究极化? (1/448) identation 2010-10-28 2011-05-02 21:55:58 by franch
[MS] 【求助】CASTEP中怎样构建晶体聚合物呢? (3/731) qiaobo 2010-11-03 2011-05-02 21:42:17 by franch
[热点前沿 ] 【求助】一个关于poor-metal的问题 (1/838) duanyan 2010-11-07 2011-05-02 21:38:30 by franch
[Vasp&Me ] 【求助】功函数问题的咨询 (6/1436) mingyan988 2010-04-29 2011-05-02 21:07:34 by kmw.8668
[MS] 【求助】做半导体能带计算时要不要选中metal? (31/4744) lbambool 2011-04-02 2011-05-02 20:06:05 by x163_yu
[热点前沿 ] 【求助】第一原理方法怎么评价键的强弱? (7/2295) xianggui7895 2011-04-11 2011-05-02 18:56:38 by x163_yu
[Vasp&Me ] 【求助成功】supercell中DOS计算如何得到合理的电荷密度和波函数? (3/1847) cenwanglai 2010-06-29 2011-05-02 14:37:19 by bingmou
[MS] 【求助】能带的K点路径设置 (8/3544) liuhongge1 2011-03-07 2011-05-02 14:29:33 by 1003307944
[热点前沿 ] 统计活动:多尺度模拟你了解多少? (2/1268) zsl_321123 2011-05-01 2011-05-02 10:51:11 by youzhizhe
[Vasp&Me ] 【求助】VASP编译错误 ,急需帮助! (5/783) guopengzhen 2011-03-19 2011-05-02 10:33:32 by enola
[MS] 研究反应机理,结果发现表面上的吸附是物理吸附 (6/1311) liujie5631 2011-04-21 2011-05-02 09:18:13 by cavediger
[MS] windows 下MS 中 批量交作业计算 (2/512) juty136 2011-04-29 2011-05-02 08:17:06 by zzy870720z
[MS] 【求助】castep计算水分子的IR时出现负的频率,是什么原因? (2/475) piaoxue001 2010-12-23 2011-05-01 21:44:07 by yaoyinhua
[MS] 【求助】表面层的问题 (评阅+1) (3/502) cxlnjust 2011-04-07 2011-05-01 21:14:17 by yaodu
[Vasp&Me ] 【求助】PAW-one centre occupancies的含义 (1/875) butterflyyh 2011-03-21 2011-05-01 14:31:36 by enola
[Vasp&Me ] 【求助】vasp结果的图形化处理 (6/2514) nkleof 2010-11-18 2011-05-01 11:27:45 by 贺仪
[MS] 【求助】Dmol里的轨道截断条件与VASP中的截止能可以换算吗?怎么换算? (5/1296) wang1234wxj 2010-11-16 2011-05-01 11:06:29 by wang1234wxj
[Siesta& ] 【求助】基本问题:ATK两电极体系输运计算时中间分子的位置如何设置。 (2/561) yangbing 2011-03-21 2011-05-01 10:51:38 by 扭扭糖
[MS] 【求助】二氧化铈的能带结构图 (3/2604) 树欲静2009 2010-11-26 2011-04-30 22:33:41 by franch
[其他] [关贴]【原创】爱因斯坦模型与迪拜模型能拟合统一成一个表达式吗?有什么可以参考的方法 (评阅-2) (1/674) 刘毅您好 2010-11-26 2011-04-30 21:57:35 by franch
[Vasp&Me ] 【求助】问一个第一原理计算的基本问题 (6/712) xianggui7895 2010-11-26 2011-04-30 21:49:45 by franch
[QE(Pwsc ] 【求助】关于pwscf的lda+u计算 (金币≥5)(0/128) 锐利的碎片 2010-12-03 2011-04-30 21:10:52 by 锐利的碎片
[热点前沿 ] 服务器上计算,图形界面及图像处理问题思考 (19/3517) chenyuchen 2011-04-22 2011-04-30 19:24:45 by identation
[MS] 【求助】用castep计算掺杂AlN出了问题 (2/517) 拍拍熊出隐刀 2011-04-01 2011-04-30 17:10:06 by xd星期八
[Siesta& ] 【求助】怎么将siesta中的静电势ElectrostaticPotential的数据导出啊 (4/1570) 伐木工 2011-04-02 2011-04-30 14:58:57 by 伐木工
[MS] 分享一篇第一性原理计算的石墨烯和硼化氮复合材料 (评阅+2) (1/505) zsl_321123 2011-04-29 2011-04-30 09:06:32 by jinzhulin000
[版务] [关贴]【其他】二零一一年四月份版主值日报道帖    ( 1 2 3 4 ) (评阅+5) (32/1253) zzy870720z 2011-03-31 2011-04-29 22:56:49 by zsl_321123
[Siesta& ] 【求助】siesta中如何使用XC.Hybrid (5/688) corbin 2010-08-11 2011-04-29 20:51:30 by ifmc1234
[热点前沿 ] 【求助】谁会做这个图啊? (6/1170) funk223 2011-04-17 2011-04-29 19:31:56 by woshilaoer8381
[MS] 【求助】MS安装中gateway 的问题 (2/526) ese 2011-04-28 2011-04-29 16:54:37 by ese
[Vasp&Me ] 【求助】关于自旋计算下的CHGCAR文件 (1/543) zsjan 2011-01-02 2011-04-29 16:28:41 by keitapsp
[Vasp&Me ] 【求助】vasp如何快速测试参数是否正确? (6/1095) yangprc 2011-04-10 2011-04-29 16:12:41 by zsl_321123
[Vasp&Me ] 能级分布 (7/636) wanglei200 2011-04-28 2011-04-29 15:42:18 by first_yg
[MS] 【求助】如何根据优化好的结构 计算合金的 晶格常数? (2/957) rose_marry 2011-04-11 2011-04-29 12:15:10 by James_ever
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