24小时热门版块排行榜    

管理团队 (金币库 94048.7 充值 )

主管区长:
月只蓝小红豆
主管版主:
漫天飘雪蛋蛋小童鞋franch

杰出贡献者

回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 读博 17制药周凯 2025-12-18 刚刚
[Vasp&Me ] VASP计算Gd-Fe体系U值及加自旋轨道耦合的一些问题 (0/745) 语逸 2012-02-20 2012-02-20 11:54:57 by 语逸
[MS] 实验中能测的晶格常数吗?    ( 1 2 ) (13/1780) hwceng0816 2012-02-17 2012-02-20 09:10:58 by hwceng0816
[Vasp&Me ] 千兆网vasp跨节点并行慢的很,正常吗? (12/2102) lzllzl 2012-02-18 2012-02-19 14:00:36 by sandycug
[其他] 投票:  【有奖投票】调查下做石墨相关材料的人多不    ( 1 2 3 ) (20/1923) csfn 2009-01-13 2012-02-19 10:48:35 by fegg7502
[MS] 镁晶胞相关信息 (0/588) hwceng0816 2012-02-18 2012-02-18 19:27:51 by hwceng0816
[MS] MS里面的一个疑惑 (1/298) hwceng0816 2012-02-18 2012-02-18 16:23:20 by hwceng0816
[版务] [关贴]删除vip讨论子版的建议 (评阅+3) (5/501) cenwanglai 2012-02-17 2012-02-18 11:53:40 by liliangfang
[Siesta& ] 氢原子赝势问题 (3/618) meyhf 2012-02-17 2012-02-18 09:33:44 by meyhf
[Abinit] vasp 弛豫 运算中止 (4/1441) guoshukuan 2012-02-15 2012-02-18 07:51:45 by guoshukuan
[QE(Pwsc ] 为何用晶格常数的实验值计算声子?    ( 1 2 ) (18/3734) gemucai 2011-12-28 2012-02-18 00:21:53 by souledge
[热点前沿 ] 原子百分比怎样转化为重量百分比 (评阅-2) (0/315) hwceng0816 2012-02-17 2012-02-17 22:05:09 by hwceng0816
[其他] 赝势测试 (8/969) meyhf 2012-02-16 2012-02-17 14:52:47 by gemucai
[Vasp&Me ] 【求助】谁用过vasp 5.2?5.2和4.6的差别在哪里? (8/2445) 顺水 2009-11-24 2012-02-17 12:27:01 by techfan
[MS] 用特定的面去切割CASTEP建立的晶体 (5/851) hwceng0816 2012-02-14 2012-02-17 11:42:51 by youzhizhe
[Vasp&Me ] 【求助】vasp 加电场时,电场的方向如何定义?谢谢 (2/1361) sunray55 2010-08-12 2012-02-16 21:24:08 by hnfdzjy
[其他] 武汉物理与数学研究所固体核磁共振研究组理论与计算化学研究人员招聘启事 (0/553) ustc 2012-02-16 2012-02-16 21:06:12 by ustc
[MS] 第一性原理拉伸实验 (0/315) hwceng0816 2012-02-16 2012-02-16 20:57:12 by hwceng0816
[Vasp&Me ] 【求助】弹性不稳定,声子会稳定吗?    ( 1 2 ) (18/2035) lw2252 2010-05-16 2012-02-16 13:38:52 by encke
[热点前沿 ] CASTEP 出现一丁点不解问题 (7/1273) hwceng0816 2012-02-14 2012-02-15 10:49:12 by qx0813
[其他] 氮化镓掺杂镁相关 (13/1980) 韩D小希 2011-11-24 2012-02-15 08:09:27 by 韩D小希
[Vasp&Me ] 联合培养或者出来都博士,要求熟练掌握VASP (7/1825) tianlangxingaa 2012-01-11 2012-02-14 23:05:38 by 贺仪
[Vasp&Me ] 【求助】谁能帮忙传一个的gotoblas2 (7/1354) cpmd 2010-01-07 2012-02-14 21:43:05 by lieren3062
[Abinit] DFT计算中止 (4/1239) guoshukuan 2012-02-11 2012-02-14 08:46:26 by guoshukuan
[版务] [关贴]第一性原理版版主2012年春节回校报道帖 (评阅+2) (7/374) 贺仪 2012-02-07 2012-02-12 19:03:56 by fzx2008
[MS] 生成焓和形成能解析 (0/2657) hwceng0816 2012-02-11 2012-02-11 22:20:57 by hwceng0816
[MS] 关于CASTEP (9/674) hwceng0816 2012-01-20 2012-02-10 09:58:50 by hwceng0816
[MS] 计算镁的总能 形成能 (评阅-1) (7/858) hwceng0816 2012-01-30 2012-02-09 12:53:01 by hwceng0816
[MS] SOS:导入x射线数据 (1/238) gudutu19 2012-02-02 2012-02-09 01:04:49 by wulindong
[MS] CASTEP建模有关 来看看! (5/1343) hwceng0816 2012-01-16 2012-02-08 22:33:46 by hwceng0816
[MS] 有没有用LDA计算电子结构,然后用GGA计算光学性质的呀? (4/965) lindlar0078 2012-02-05 2012-02-08 21:05:48 by lindlar0078
[热点前沿 ] 【求助】关于形成能的问题 (3/1448) zsjan 2010-11-17 2012-02-08 11:00:33 by llg1987
[MS] 密度泛函理论问题 (3/1203) hwceng0816 2012-02-06 2012-02-08 10:09:48 by uuv2010
[Abinit] 呼唤输出文件总结 (2/387) cast510 2012-02-06 2012-02-08 00:25:51 by youzhizhe
[MS] 几何优化问题 (1/377) hwceng0816 2012-02-01 2012-02-07 15:53:00 by fengyu9519
[其他] 【交流】大家完整读过哪些DFT程序? (评阅+10) (3/896) uuv2010 2012-02-04 2012-02-07 10:48:22 by uuv2010
[MS] 使用MS5.5的一些体会 (1/352) ljyang320 2012-02-04 2012-02-06 23:12:04 by wfbgc
[热点前沿 ] 【交流】DFT的代表性符号 (5/912) uuv2010 2012-02-05 2012-02-06 11:05:11 by sunboyccc
[MS] CASTEP计算常见问题 (2/366) hwceng0816 2012-02-04 2012-02-05 21:23:55 by lbambool
[热点前沿 ] 表面自由能和表面能的区别 (0/1604) kmw.8668 2012-02-05 2012-02-05 16:54:47 by kmw.8668
[Vasp&Me ] 算表面吸附的ISMEAR和EDIFFG (1/347) fengangelo 2012-02-03 2012-02-04 13:14:59 by uuv2010
[MS] CASTEP计算出现问题 (0/230) hwceng0816 2012-02-04 2012-02-04 13:00:53 by hwceng0816
[热点前沿 ] MS可以做拉伸性能吗? (0/695) hwceng0816 2012-02-03 2012-02-03 15:14:17 by hwceng0816
[MS] 【求助】计算界面,总不收敛,请教如何处理? (5/1342) wangtower 2011-03-31 2012-02-03 14:02:38 by dujunhui
[Abinit] 自洽计算 (1/852) cast510 2012-01-31 2012-02-03 12:45:28 by mrd-81
[MS] 结构优化的错误 (5/760) chenke1998 2012-01-31 2012-02-02 12:25:06 by flyingphoenix
[热点前沿 ] 对于半导体,带隙附近的能带,比较平的利于导电还是比较陡峭的利于导电? (2/475) condensed 2012-01-03 2012-02-02 08:06:27 by 小木虫170
[Vasp&Me ] 请问VASP5.2的POTCAR还需要按照POSCAR的原子顺序来么? (评阅-42) (5/2117) vodka 2011-08-05 2012-02-02 06:07:28 by csuboyle
[MS] 第一性原理计算入门操作 (5/2624) hwceng0816 2012-02-01 2012-02-01 19:42:10 by uuv2010
[MS] [关贴]元素核外电子自旋情况 (0/274) hwceng0816 2012-02-01 2012-02-01 19:01:55 by hwceng0816
[MS] 【求助】石墨稀能带结构模拟中遇到的问题 (5/1264) felcon 2010-08-07 2012-02-01 06:32:55 by ghostsyd
[MS] 【求助】MS计算中能带 参数设置    ( 1 2 ) (11/2164) zhanglx8632 2011-03-22 2012-02-01 06:28:59 by ghostsyd
[Abinit] The electronic Density-Of-States (1/418) cast510 2012-01-31 2012-01-31 16:29:18 by souledge
[版务] [关贴]2012年一月份值日报道帖    ( 1 2 3 ) (评阅+5) (20/953) 贺仪 2012-01-01 2012-01-30 21:37:43 by franch
[MS] 【求助】有没有数据库可以查不同材料的禁带宽度 (7/790) sharephone 2010-06-09 2012-01-30 17:33:22 by Janson87
[Abinit] 任务设置 (3/423) cast510 2012-01-26 2012-01-27 10:07:00 by souledge
[MS] 【求助】石墨烯的MS建模 (13/4990) daybreak916 2011-04-04 2012-01-26 17:59:28 by ghostsyd
[QE(Pwsc ] 【求助】pwscf输入文件问题    ( 1 2 ) (12/1382) enola 2010-04-04 2012-01-26 17:29:39 by yoghurt117
[MS] 能否用第一性原理方法计算复合材料的界面问题? (10/2013) yanglw23 2011-12-18 2012-01-19 16:07:48 by dxcharlary
[MS] castep计算时有关bandstructure的值与scissors的关系 (8/1859) lixiao85 2011-11-28 2012-01-15 13:13:30 by guodonglin
[MS] 【求助】下面一段话中z=2是代表什么啊 (5/724) wzh上善若水 2010-11-27 2012-01-15 05:44:20 by kave1122
[Vasp&Me ] 【求助】vasp错误,求助 (19/2097) qian8505 2010-12-21 2012-01-13 12:28:01 by wenchenai
[版务] [关贴]第一性原理版寒假期间值日安排讨论 (评阅+5) (5/374) 贺仪 2012-01-11 2012-01-12 22:03:42 by zzy870720z
[Siesta& ] 用ATK算石墨烯电极老是不收敛该怎么搞? (1/515) jlee11dr 2012-01-12 2012-01-12 21:29:27 by guohuazhong
[其他] elk光学性能 (0/330) cast510 2012-01-12 2012-01-12 11:19:30 by cast510
[其他] elk的收敛问题 (0/347) cast510 2012-01-12 2012-01-12 11:08:23 by cast510
[Vasp&Me ] 固体理论里的APW(缀加平面波方法)和vasp里的PAW方法是什么关系呢? (9/2979) lbing9002 2012-01-09 2012-01-11 08:32:12 by lihb734
[MS] CASTEP文件如何解读 (1/580) k_now 2012-01-10 2012-01-10 22:12:32 by k_now
[其他] 【求助】ATK求助 (4/438) youngjfly 2010-09-29 2012-01-09 15:10:01 by qingeraaa
[Vasp&Me ] 一本讲DFT 的书,例子都是用VASP算的,如有重复请见谅    ( 1 2 ) (12/2663) huangll99 2012-01-06 2012-01-08 08:25:26 by fangyongxinxi
[MS] 【求助】帮忙 转换.cif 失败 (4/2033) 宝5403 2010-11-02 2012-01-08 05:58:15 by wang0816
[Vasp&Me ] H2O的计算 (3/1352) kmw.8668 2012-01-05 2012-01-07 15:24:43 by kmw.8668
[Vasp&Me ] 【求助】计算ZnO时。O原子赝势有好多,应该怎么取呢 (4/670) tider 2011-04-09 2012-01-06 15:58:17 by sunyulong
[Abinit] mpi 启动节点 错误 (2/432) guoshukuan 2012-01-05 2012-01-06 10:01:37 by souledge
[MS] 大家看看我这个结构优化收敛吗 (20/1850) wuguohao111 2011-12-25 2012-01-05 21:43:44 by kazka
[其他] elk运行 (1/277) cast510 2012-01-05 2012-01-05 21:11:11 by 锐利的碎片
[Vasp&Me ] 怎么查看电荷有序态? (0/459) nkleof 2012-01-05 2012-01-05 20:21:37 by nkleof
[Vasp&Me ] 【求助】vasp计算簇模型态密度问题 (5/1226) intro987 2011-03-23 2012-01-05 17:40:06 by huangll99
[版务] [关贴]第一性原理版寒假期间值日安排讨论    ( 1 2 ) (12/708) 贺仪 2012-01-02 2012-01-05 08:59:45 by WDD880227
[其他] 【第一性原理板块元旦活动】庆元旦,散365金币祝大家新一年健康幸福    ( 1 2 3 4 5 6 .. 8 ) (399/9508) uuv2010 2012-01-01 2012-01-04 20:45:04 by zergstormor
[Vasp&Me ] negative-U (3/1017) 轻轻飘过之 2012-01-03 2012-01-04 18:02:22 by 轻轻飘过之
[版务] 板块置顶帖链接(老帖子集中营) (评阅+5) (0/301) uuv2010 2012-01-04 2012-01-04 15:09:13 by uuv2010
[版务] 2011年专家顾问津贴发放,请跟帖! (评阅+5) (8/715) 贺仪 2012-01-03 2012-01-04 11:02:47 by goldenfisher
[版务] [关贴]关于专家顾问津贴发放的讨论 (评阅+5) (23/1272) 贺仪 2011-12-29 2012-01-03 17:03:34 by 贺仪
[MS] doml3中的smearing设置与收敛之间的相关问题 (15/2113) 张陈陈张 2011-12-26 2012-01-02 15:08:20 by 涅磐BornFirn
[MS] 关于计算中心 (1/394) w511476842 2012-01-01 2012-01-02 00:03:34 by 04nylxb
[MS] 请教MS中生成能的计算 (5/1143) frank_zhan 2011-08-24 2012-01-01 22:33:04 by weixp2008
[其他] 投票:  第一性原理板块logo投票    ( 1 2 ) (81/3836) uuv2010 2011-12-29 2012-01-01 20:55:09 by franch
[版务] [关贴]2011年十二月份值日报道帖    ( 1 2 3 ) (评阅+10) (27/934) 贺仪 2011-12-01 2012-01-01 09:04:47 by liliangfang
[Vasp&Me ] 【求助】差分电荷密度分析 (7/2190) wanglei200 2011-03-01 2011-12-31 20:00:29 by rainywrn
[MS] 关于Castep的使用问题 (9/985) shuo2008 2011-12-27 2011-12-31 15:41:18 by 04nylxb
[Vasp&Me ] 【求助】紧急求教读取CHGCAR的matlab脚本,谢谢 (2/909) 雁儿霏霏 2011-01-15 2011-12-30 22:59:32 by 09njtpw
[Vasp&Me ] vasp运算过程中无报错断开,急求助! (5/1258) dwd0826 2011-12-29 2011-12-30 21:48:32 by llh2010
[MS] [关贴]求助 (0/175) gyldmy 2011-12-30 2011-12-30 17:20:28 by gyldmy
[Abinit] 【求助】abinit -6.6.1 安装出错 (7/1277) wenj674 2011-03-20 2011-12-30 11:02:27 by identation
[Vasp&Me ] 提取VASP的波函数,画出按角动量着色的绚丽能带结构 (评阅+2) (8/3078) cenwanglai 2011-12-28 2011-12-29 00:01:07 by NKDMS
[Abinit] 请教弹性常数的意义 (6/2191) Local_Spin 2011-11-11 2011-12-28 09:11:20 by hisap-nano
[热点前沿 ] 不知道大家有没有听说过香山科学会议第S14次学术讨论会 (评阅+1) (0/1088) sidney_lz 2011-12-27 2011-12-27 16:52:10 by sidney_lz
[版务] [关贴]圣诞节版主津贴    ( 1 2 ) (评阅+10) (16/809) 贺仪 2011-12-25 2011-12-26 18:24:57 by ben_ladeng
[Abinit] abinit编译错误 (3/1322) cast510 2011-12-25 2011-12-26 16:48:23 by lbbz323
[Vasp&Me ] 【求助】离子步迭代118步才收敛是否正常? (8/2705) calos818 2010-09-18 2011-12-26 16:41:57 by fzx2008
相关版块跳转
查看