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[热点] 导师想让我从独立一作变成了共一第一 mfl234 2025-12-15 刚刚
[MS] [已完结]CASTEP设置中metal勾不勾选的问题 (4/3112) freshman8185 2011-06-04 2013-11-26 12:42:13 by luoxuanhao
[Vasp&Me ] [已完结]crystal09做第一性原理计算有什么优点? (0/614) yujin2009 2013-11-26 2013-11-26 09:40:50 by yujin2009
[Vasp&Me ] [已完结]vasp优化结构中出现的问题    ( 1 2 ) (10/4304) 泰山童子 2011-07-26 2013-11-26 07:54:09 by 刘小伟110
[MS] [已完结]MS中的castep模块计算Fe-Mn体系,总是失败。 (6/3826) 傻孩阿布 2013-03-15 2013-11-26 07:09:25 by 对马拉二胡
[Vasp&Me ] [已完结]如何计算形成热和结合能? (9/3373) 墨明棋妙陈 2013-04-25 2013-11-26 05:15:32 by 墨明棋妙陈
[QE(Pwsc ] [已完结]pwscf的原子坐标ATOMIC_POSITIONS设置    ( 1 2 ) (10/1923) dx0620 2013-11-20 2013-11-25 20:01:48 by dx0620
[MS] [已完结]求教,纯净石墨烯能带曲线上的这几个对称点坐标是多少?实在是算不出来……    ( 1 2 3 ) (22/3787) 前田庆次 2013-11-22 2013-11-25 18:48:13 by 前田庆次
[QE(Pwsc ] [已完结]怎么能把upf ver2的格式转成ver1的? (0/246) ikea1984 2013-11-25 2013-11-25 16:53:26 by ikea1984
[Vasp&Me ] [已完结]vasp中OSZICAR文件解读 (4/4140) 飞翔…… 2013-11-24 2013-11-25 16:37:30 by 奈落之夜
[Vasp&Me ] [已完结]vasp计算金属表面的吸附能问题 (8/2653) dingniu2 2013-06-12 2013-11-25 15:48:36 by 490105179
[MS] [已完结]castep晶格优化问题    ( 1 2 ) (15/3058) 菲顶顶 2012-09-05 2013-11-25 14:32:25 by 菲顶顶
[Vasp&Me ] [已完结]关于优化的问题 (0/548) will_123 2013-11-25 2013-11-25 12:01:36 by will_123
[MS] [已完结]请大家帮帮看看这个能带图,该怎么读取? (4/799) jymm 2013-11-22 2013-11-25 05:06:01 by KalaShayminS
[MS] [已完结]超算中心的计算结果如何在PC机上分析 (2/395) cauc_yx 2013-11-23 2013-11-24 22:52:42 by cauc_yx
[其他] [已完结]请教大师们pwscf和vasp的费米能级分别是如何定义的,一样吗? (6/1851) 雁儿霏霏 2013-11-15 2013-11-24 22:26:41 by 雁儿霏霏
[其他] [已完结]pbs中如何指定计算节点 (2/5083) xiaoluoj 2013-11-20 2013-11-24 22:22:24 by xiaoluoj
[Vasp&Me ] [已完结]如何比较不同参数优化的结果 (1/247) 490105179 2013-11-23 2013-11-24 21:51:13 by smthnb
[Vasp&Me ] [已完结]关于能带的每根线的标注 (8/1072) lightgjx 2013-11-21 2013-11-24 19:42:49 by lightgjx
[MS] [已完结]求materials studio的详细中文教程!谢谢 (1/445) zcy7822 2013-09-16 2013-11-24 14:05:06 by feiyue_
[MS] [已完结]请问96G的内存, 12核, 2.66GHz 的电脑配置, CASTEP能计算最多的原子数 ?    ( 1 2 3 ) (23/5635) kelvinpolyu 2011-11-03 2013-11-24 11:11:13 by yuanleishi
[MS] [已完结]单原子与表面反应,无能量势垒? (6/924) starrywang 2013-11-22 2013-11-23 22:34:01 by starrywang
[资源] [已完结]求高斯的资料 (0/437) cczjkd 2013-11-23 2013-11-23 17:39:30 by cczjkd
[MS] [已完结]如果电子转移较大,可以认为是离子键结合吗? (0/193) 奔跑的爷们 2013-11-23 2013-11-23 16:42:20 by 奔跑的爷们
[MS] [已完结]求教:4X4空穴石墨烯吸附Pb原子,最後得出的總磁矩為0,爲什麽呢? (0/285) 前田庆次 2013-11-23 2013-11-23 16:36:14 by 前田庆次
[其他] [已完结][关贴]求文献 (0/170) 我爱小越越 2013-11-23 2013-11-23 14:02:26 by 我爱小越越
[MS] [已完结]可以用MS计算合金某一特定温度下的能量值、态密度等性质吗?    ( 1 2 ) (14/1686) msy123 2013-11-20 2013-11-23 10:28:42 by msy123
[Vasp&Me ] [已完结]vasp进行石墨烯结构优化,出现错误,求解,谢谢! (2/2457) cuicui2397 2013-11-22 2013-11-23 10:08:53 by cuicui2397
[MS] [已完结]分子吸附问题    ( 1 2 ) (16/1499) Madlife 2013-11-18 2013-11-23 05:55:13 by gump_813
[其他] [已完结]请教,关于第一性原理软件中费米能级的问题 (0/730) gkd_0000 2013-11-23 2013-11-23 03:03:02 by gkd_0000
[Vasp&Me ] [已完结]有关vasp结构优化的问题 (0/447) dx0620 2013-11-22 2013-11-22 22:01:09 by dx0620
[资源] [已完结]关于PV calculator (0/343) lulutiantian 2013-11-22 2013-11-22 21:33:36 by lulutiantian
[其他] [已完结]optic.F (2/972) zuocuiping 2013-11-22 2013-11-22 19:25:37 by zuocuiping
[Vasp&Me ] [已完结]求助:真是好生奇怪,明明用了d半芯态的赝势,怎么没出来d电子的态密度?    ( 1 2 ) (16/1890) 甲斐之虎 2013-11-20 2013-11-22 17:42:32 by 甲斐之虎
[其他] [已完结]在NaCl 结构的晶胞中如何设置 antiferromagnetic type II (1/260) fansw1129 2013-11-22 2013-11-22 17:18:56 by 尹梦园
[Vasp&Me ] [已完结]关于能带的问题 (0/355) lightgjx 2013-11-22 2013-11-22 14:48:08 by lightgjx
[MS] [已完结]castap计算老出问题! (0/224) zhyhzbdx 2013-11-22 2013-11-22 12:09:22 by zhyhzbdx
[MS] [已完结]这种错误信息是什么意思? (0/729) dujunhui 2013-11-22 2013-11-22 10:58:42 by dujunhui
[MS] [已完结]表面弛豫怎么计算 (6/2667) 永伴小蕊 2013-11-21 2013-11-22 10:36:54 by 永伴小蕊
[MS] [已完结]单晶弹性柔量s11和s66及泊松比与取向的依赖关系 (0/306) meimeidyh 2013-11-22 2013-11-22 10:25:52 by meimeidyh
[Vasp&Me ] [已完结]求教:为何PDOS与总态密度比那么渺小?如何解决这个问题?    ( 1 2 ) (11/1860) 前田庆次 2013-11-19 2013-11-22 09:48:49 by 前田庆次
[MS] [已完结]求助计算问题 (0/134) shiqiuxiang 2013-11-22 2013-11-22 09:16:27 by shiqiuxiang
[Vasp&Me ] [已完结]表面能单位(eV per surface atom)怎么理解? (5/1588) chuanghua304 2013-11-02 2013-11-22 09:03:25 by chuanghua304
[Wien2k& ] [已完结]W2K的安装及显示问题 (1/512) muzi1984 2013-08-16 2013-11-22 07:02:50 by wilsun7
[Vasp&Me ] [已完结][关贴]vasp安装出错 (0/734) Janus2024 2013-11-19 2013-11-22 06:59:02 by 无所谓109
[Siesta& ] [已完结]siesta如何求态密度,并画出态密度的图    ( 1 2 ) (12/1598) lu_wei07 2012-10-21 2013-11-22 05:35:51 by 584931986
[资源] [已完结]找一篇文献 (3/415) 阳光的影子 2013-11-12 2013-11-21 23:41:13 by TangNa
[Vasp&Me ] [已完结]VASP偶极修正不容易收敛 (1/2967) 阚敏 2013-11-20 2013-11-21 23:19:27 by fyuewen
[热点前沿 ] [已完结]急求大侠指点迷津:这样的一段虚线怎么画 (1/374) kcy87123777 2013-11-14 2013-11-21 22:40:36 by kcy87123777
[Vasp&Me ] [已完结]VASP错误信息: This process did not call "init" before exiting (2/2887) phys_lobster 2013-11-10 2013-11-21 20:04:07 by sxjsn1
[MS] [已完结]请各位大神赐教! (3/569) 444239852 2013-11-21 2013-11-21 17:08:46 by lq6865387
[Vasp&Me ] [已完结]截断能测试脚本出错!急求 (1/1083) lulutiantian 2013-11-21 2013-11-21 16:26:24 by lulutiantian
[MS] [已完结]castep中kpoint path设置 (3/1883) wzpy 2013-11-20 2013-11-21 16:17:26 by llxbxbll
[MS] [已完结]material studio能否给出一个截面的晶面指数 (3/2063) yan9620 2013-11-20 2013-11-21 14:09:05 by hanhan1020
[MS] [已完结]初学MS 建造一个的水分子 (2/2211) 学员NcwURC 2013-11-20 2013-11-21 14:06:10 by hanhan1020
[Vasp&Me ] [已完结]WARNING: not completely test for vasp 4*. (4/1264) wujuying 2011-12-19 2013-11-21 11:19:57 by anewtry
[MS] [已完结]试算服务 (8/971) dujunhui 2013-11-19 2013-11-21 11:13:40 by dujunhui
[Siesta& ] [已完结]ATK计算的传输谱如何分析 (4/1781) lisi2007 2013-11-07 2013-11-21 09:00:41 by dagewane63
[Vasp&Me ] [已完结]求助CuCoO2的INCAR和KPOINTS (1/375) nanost 2013-11-12 2013-11-21 08:13:07 by nanost
[MS] [已完结]MS可以分析晶体的熔点吗? (3/1274) starrywang 2013-11-19 2013-11-20 22:28:23 by starrywang
[MS] [已完结]TS Search的精度问题 (0/276) liam3935 2013-11-20 2013-11-20 22:02:21 by liam3935
[MS] [已完结]有没有用MS算过partial charge density 的? (0/317) shaocairu 2013-11-20 2013-11-20 21:08:23 by shaocairu
[其他] [已完结]跪求:Molekel画轨道的电子结构图 (评阅-2) (1/416) kcy87123777 2013-11-20 2013-11-20 21:01:08 by kcy87123777
[Vasp&Me ] [已完结]VASP运行出错 (3/857) 490105179 2013-11-20 2013-11-20 20:30:40 by 490105179
[MS] [已完结]hcp结构加压! (2/682) zmrright 2013-11-20 2013-11-20 20:18:49 by lq6865387
[MS] [已完结]菜鸟询问,界面搭建时出现的∠UOV不一样时,该如何操作呢? (2/444) xiariyumi 2012-09-20 2013-11-20 18:45:23 by 寄居蟹v
[MS] [已完结]Findit软件查出的晶胞参数有好几个 怎么确定用哪一个 求高人解答 (2/1058) 衔走阳光 2013-11-20 2013-11-20 16:28:04 by 刘平_hehe
[Siesta& ] [已完结]ATK 12.8.2的问题 (2/1227) 301ustb 2013-04-06 2013-11-20 15:27:42 by lisi2007
[MS] [已完结]想问下castep能算导热率不 (1/1389) fenyaowang 2013-11-20 2013-11-20 14:23:39 by gkd_0000
[Vasp&Me ] [已完结]求教:计算出的磁矩出现了负数是什么意思? (6/3877) 甲斐之虎 2013-11-18 2013-11-20 13:38:44 by 甲斐之虎
[Vasp&Me ] [已完结]关于直接静态计算的设置以及结构变化 (1/370) sungjen 2013-11-19 2013-11-20 13:02:59 by gclai
[MS] [已完结]求MS高手进来帮下忙 triclinic类晶体结构的机理稳定性公式表达式怎么写? (6/613) 0502114073 2013-11-18 2013-11-20 10:09:22 by 绿遍山原
[Vasp&Me ] [已完结]用HSE06计算band,总是警告k点设置有问题,求助 (9/2350) 我爱木脑壳 2013-11-12 2013-11-20 07:42:54 by liliangfang
[Vasp&Me ] [已完结]Questions about Relativist​ic effects in VASP (2/416) huangshp 2013-11-19 2013-11-20 00:56:44 by gump_813
[其他] [已完结]互作用体系哈密顿傅里叶展开 (2/406) 流年水 2013-11-18 2013-11-19 23:58:54 by 流年水
[Vasp&Me ] [已完结]vasp计算三角晶系转换成primitive cell优化后,晶格常数和实验值怎么比较?急求 (4/1743) lulutiantian 2013-11-19 2013-11-19 22:28:18 by 刘平_hehe
[Siesta& ] [已完结]Siesta 输入文件里 如何 设定 并行计算? (1/424) 以诚相待 2013-11-12 2013-11-19 21:54:54 by 以诚相待
[Vasp&Me ] [已完结]YBiO3晶格常数计算值比实验值小20% (0/253) phystary 2013-11-19 2013-11-19 19:23:28 by phystary
[其他] [已完结]vasp计算中的疑惑 (3/909) 阳光的影子 2013-11-16 2013-11-19 17:38:43 by 阳光的影子
[MS] [已完结]castep优化模拟表面不收敛怎么办?? (4/1620) 767550995 2013-11-19 2013-11-19 17:19:42 by 767550995
[热点前沿 ] [已完结][关贴]风机ANSYS流量分析案例 (0/831) luo_kuijin 2013-11-19 2013-11-19 16:19:39 by luo_kuijin
[Siesta& ] [已完结]siesta计算过程中scf项出现******字符串 (1/531) c_chi 2013-11-13 2013-11-19 14:50:33 by 584931986
[MS] [已完结]离子吸附结构优化后太奇怪了!??? (9/1764) purplesdd 2013-11-11 2013-11-19 13:16:34 by qingshan0709
[资源] [已完结]如何采用沉淀法制备纳米ZnO粉末 (2/389) 学员gQrpKs 2013-11-18 2013-11-19 10:23:14 by 1989luyihong
[MS] [已完结]MS软件升级 (0/225) 焦俊荣 2013-11-19 2013-11-19 09:45:08 by 焦俊荣
[MS] [已完结]MS安到一半就安不上了弹出一个对话框是这样的    ( 1 2 ) (15/1248) inception413 2012-06-05 2013-11-19 09:24:05 by 3112060qwer
[Vasp&Me ] [已完结]vasp结构优化报错LAPACK: Routine ZPOTRF failed! ,求助 (3/6241) lulutiantian 2013-11-18 2013-11-19 08:18:32 by lulutiantian
[Wien2k& ] [已完结]WIEN2K LDA+U出错?是不是设置有问题? (1/958) yayanoba 2013-10-17 2013-11-19 07:51:30 by wilsun7
[其他] [已完结]求有关掺杂量的计算 (1/1442) 两湾城 2013-11-18 2013-11-19 00:35:29 by 飞翔……
[MS] [已完结]AC 密度 (3/516) huangshuang1 2012-09-08 2013-11-18 19:56:12 by franch
[MS] [已完结]掺杂体系的能带结构为何分α和β(如图)?    ( 1 2 ) (12/1870) qiudong1009 2011-06-24 2013-11-18 16:36:55 by 767550995
[Vasp&Me ] [已完结]VASP怎样计算团簇的标准熵 (1/1082) qiaohongbo 2012-10-16 2013-11-18 15:02:11 by 奈落之夜
[Siesta& ] [已完结]关于siesta-3.2的范德瓦尔斯作用的问题 (3/683) xhzha 2013-11-17 2013-11-18 12:18:05 by xhzha
[Vasp&Me ] [已完结]求助 VASP计算杂化BAND为啥out是空的? (8/1146) Alice_0309 2013-10-15 2013-11-18 11:36:50 by 我爱木脑壳
[Vasp&Me ] [已完结]哪位知道这种电荷密度图怎么做出来的 (7/1486) sungjen 2013-11-01 2013-11-18 02:06:22 by jpchou
[MS] [已完结]求指点:如何将Ms的结构导入Molekel中 (1/446) kcy87123777 2013-11-17 2013-11-17 22:23:35 by kcy87123777
[资源] [已完结]求下面详细全文 (1/380) jeremyren 2013-11-17 2013-11-17 21:48:20 by lq6865387
[Vasp&Me ] [已完结]参数测试能量怎么都不稳定,求救!    ( 1 2 ) (10/1447) kelly612 2013-11-10 2013-11-17 18:40:15 by kelly612
[Vasp&Me ] [已完结]bader安装出错,Cannot open sphpro.F (0/276) pmm12 2013-11-17 2013-11-17 18:24:41 by pmm12
[MS] [已完结]表面弛豫的计算问题 (5/2322) liuna123 2013-11-15 2013-11-17 18:21:13 by 前田庆次
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