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[热点] 到新单位后,换了新的研究方向,没有团队,持续积累2区以上论文,能申请到面上吗 锦衣卫寒战 2025-12-15 刚刚
[其他] 投票:  【投票】【我的故事】活动优秀故事评选 (评阅+5) (40/2317) 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)(17/3093) 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 (5/1515) 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? (5/954) 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? (2/488) 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 (1/420) 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? (0/894) gemucai 2011-05-09 2011-05-09 09:42:25 by gemucai
[MS] 如何降低原子数? (0/390) coffey7835 2011-05-09 2011-05-09 09:35:51 by coffey7835
[MS] 【求助成功】ICSD数据库    ( 1 2 ) (12/1454) liuhongge1 2010-09-02 2011-05-09 09:26:42 by hh19850402
[Vasp&Me ] 计算引入空穴数 (3/645) 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 (5/1440) 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 (2/1324) 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 (5/1283) 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)(10/2917) ljjhb1 2011-05-07 2011-05-08 10:35:53 by fzx2008
[MS] 【求助】如何构建TiO2纳米管 (8/1627) 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 (0/275) 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 (1/571) 568450411 2011-04-13 2011-05-07 23:13:40 by tider
[Vasp&Me ] 【求助】结构优化 (12/1544) 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 (3/1066) ljjhb1 2011-04-19 2011-05-07 21:49:31 by 274273
[MS] 【求助】dmol3画PDOS (5/1326) scq123 2010-12-08 2011-05-07 15:36:35 by yufengjiayou
[QE(Pwsc ] 如何用cp.x做结构优化 (3/1015) huazhorg 2011-05-06 2011-05-06 22:42:07 by huazhorg
[Vasp&Me ] vasp ftp (3/408) hlshi 2011-04-26 2011-05-06 22:13:26 by sars518
[Vasp&Me ] 【求助】linux下vasp联机问题 (2/555) 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 (2/1547) wanglei200 2011-01-05 2011-05-06 15:33:02 by franch
[MS] 结合能,, (4/781) mk1599 2011-04-28 2011-05-06 14:50:35 by 薛金祥
[MS] MS5 lisence问题 (2/262) 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 (6/1195) 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!! (6/2147) 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 (1/2139) 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) (5/1198) dwkang1222 2010-06-23 2011-05-05 21:04:41 by franch
[MS] 【求助】如何模拟STM (1/1259) Binl 2010-08-03 2011-05-05 20:58:31 by franch
[MS] 【求助】基组重叠误差分析 (1/963) pengge 2010-07-23 2011-05-05 20:55:00 by pengge
[Vasp&Me ] 【求助】vasp frozen d电子 (4/438) zhaohuxian 2010-08-25 2011-05-05 20:51:43 by franch
[MS] 【求助】收敛问题 (16/1535) 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 ) (27/2034) 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 (1/449) 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 (3/693) zhuguomin1 2011-05-04 2011-05-05 19:16:01 by zhuguomin1
[Vasp&Me ] 【其他】vasp赝势库 (5/1369) chimegreen 2010-04-13 2011-05-05 15:17:29 by 328756249
[QE(Pwsc ] PWSCF 中一部分GGA的限制 (0/388) 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) (5/1391) 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? (1/328) xiaojivan 2011-05-04 2011-05-05 10:20:39 by xiaojivan
[MS] 【求助】dmol中的overlap matrix (7/1131) 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? (2/590) 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 (4/3587) 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 (7/449) s20080718 2010-09-21 2011-05-04 16:13:48 by yaodu
[MS] 证书问题 (7/665) 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) (18/2790) 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 (1/370) 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 (8/1217) 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 (2/289) 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? (1/336) 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? (1/395) 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? (3/625) 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 (1/797) duanyan 2010-11-07 2011-05-02 21:38:30 by franch
[Vasp&Me ] 【求助】功函数问题的咨询 (6/1221) 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? (31/4284) 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? (7/2006) 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? (3/1580) cenwanglai 2010-06-29 2011-05-02 14:37:19 by bingmou
[MS] 【求助】能带的K点路径设置 (8/3279) 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? (2/1166) 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! (5/686) 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 (6/1105) liujie5631 2011-04-21 2011-05-02 09:18:13 by cavediger
[MS] windows 下MS 中 批量交作业计算 (2/453) 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? (2/433) piaoxue001 2010-12-23 2011-05-01 21:44:07 by yaoyinhua
[MS] 【求助】表面层的问题 (评阅+1) (3/433) cxlnjust 2011-04-07 2011-05-01 21:14:17 by yaodu
[Vasp&Me ] 【求助】PAW-one centre occupancies的含义 (1/846) 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 (6/2375) 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? (5/1097) 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。 (2/521) 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 (3/2427) 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) (1/587) 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 (6/619) 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 (19/3107) 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 (2/447) 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 (4/1446) 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) (1/459) 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) (32/861) zzy870720z 2011-03-31 2011-04-29 22:56:49 by zsl_321123
[Siesta& ] 【求助】siesta中如何使用XC.Hybrid (5/592) 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? (6/989) funk223 2011-04-17 2011-04-29 19:31:56 by woshilaoer8381
[MS] 【求助】MS安装中gateway 的问题 (2/463) 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 (1/490) 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? (6/900) yangprc 2011-04-10 2011-04-29 16:12:41 by zsl_321123
[Vasp&Me ] 能级分布 (7/542) 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? (2/902) rose_marry 2011-04-11 2011-04-29 12:15:10 by James_ever
[热点前沿 ] 【求助】声子计算得到的动力学矩阵包含了什么信息? (1/580) identation 2010-12-08 2011-04-29 11:23:04 by zhang668
[Vasp&Me ] 【求助】VASP算CdSe量子点的能隙 (2/1851) lichain 2011-04-14 2011-04-28 22:10:06 by bingmou
[MS] 请教各位高手,用CASTEP计算时,对于元素部分取代时如何 对比前后DOS? (1/787) haoyp 2011-04-28 2011-04-28 21:39:53 by css8170
[其他] 【求助】大连化物所 联合培养学生 (6/739) ope123456789 2011-04-16 2011-04-28 21:29:07 by yyttu001
[Siesta& ] 【求助】ATK中处理DOS和PDOS的脚本! (1/585) gradius 2011-02-22 2011-04-28 20:59:58 by franch
[Vasp&Me ] 哪位大侠帮我看看这个能级图是如何画出来的,不是能带图 (3/1435) first_yg 2011-04-28 2011-04-28 16:59:24 by first_yg
[MS] 【求助】咨询有关Dmol中Deformation charge differences介绍或计算的文献 (1ST强帖+1)(1/342) 天棚元帅 2010-07-16 2011-04-28 16:15:13 by zsl_321123
[Abinit] 【求助】赝势中考虑到了相对论效应 是否计算中一定要考虑阿 (2/885) meyhf 2011-04-16 2011-04-28 11:55:24 by lihb734
[MS] dmol3 binding energy total energy (1/1148) scq123 2011-04-25 2011-04-28 10:23:39 by scq123
[Siesta& ] 【求助】siesta 优化晶胞 (3/1667) louazhao 2011-04-12 2011-04-28 09:36:50 by tongji888
[Vasp&Me ] VASP可以一次运行多个吗? (4/680) stringer2018 2011-04-28 2011-04-28 09:31:38 by stringer2018
[MS] 【求助】castep计算失败如何查找原因 (4/1316) handanfxp 2009-11-29 2011-04-27 23:06:02 by yaodu
[其他] 忍不住问问:第一性原理如何算XRD? (3/582) cenwanglai 2011-04-27 2011-04-27 22:47:05 by bingmou
[MS] 【求助】use symmetry or not (3/1198) mountwar 2011-04-03 2011-04-27 22:23:06 by yaodu
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