24小时热门版块排行榜    

管理团队 (金币库 94060.3 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] 全日制(定向)博士 卡猪猪儿 2026-01-14 刚刚
[Vasp&Me ] HSE06计算能量 (1/748) dwd0826 2012-08-28 2012-11-22 11:07:52 by ya_mde
[热点前沿 ] 有人做GPU计算吗? (20/2819) iamikaruk 2012-11-01 2012-11-21 18:32:15 by iamikaruk
[MS] 【求助】请教ms5.0中功函数计算问题 (6/2312) ramble81 2010-06-01 2012-11-21 18:05:17 by zclian
[MS] 态密度 (0/1089) lilanvlinwei 2012-11-21 2012-11-21 15:09:30 by lilanvlinwei
[QE(Pwsc ] 算graphene能带,很乱看不懂 (7/2147) volcano93 2012-07-19 2012-11-21 13:58:55 by hanyanli0475
[其他] 电子隧道效应是如何影响STM扫描的结果呢? (2/241) jiden 2012-11-20 2012-11-21 09:12:06 by futiliu
[MS] MS5.5版本的Dmol收敛这么差劲? (3/427) aaq2800 2012-11-17 2012-11-20 20:25:00 by aaq2800
[MS] 【求助】RKKY理论 (1/1286) 2008210014 2010-05-25 2012-11-20 18:46:14 by lilanvlinwei
[其他] 投稿第一性原理,都有那些国外杂志? (3/598) lyqwin 2012-11-20 2012-11-20 18:25:39 by lyqwin
[MS] 【求助】dmol中算NEB之后出来的图形,如何分析。 (7/1141) zsl_321123 2011-03-16 2012-11-20 16:50:21 by lywiailyw
[QE(Pwsc ] PAW赝势的ecutrho应该是ecutwfc的多少倍? (9/2021) gemucai 2012-11-16 2012-11-20 10:28:21 by souledge
[MS] 【求助】氧分子能量计算 (6/1453) shelay 2010-04-22 2012-11-20 07:23:51 by yqq2008apple
[QE(Pwsc ] 【求助】ph.x计算振动频率的问题    ( 1 2 ) (评阅+1) (15/2847) huazhorg 2010-05-31 2012-11-19 21:47:40 by weiyongkai
[MS] 请问,关于LDOS的翻译问题 (9/1234) ldxdwn 2012-11-16 2012-11-19 14:56:24 by miao968
[Siesta& ] 【求助】Transiesta 计算出错 (8/2092) freewain 2010-11-18 2012-11-19 07:05:33 by xiongxiong5712
[MS] 【求助】dmol电势分析 (1/553) shengfengyu 2010-12-07 2012-11-18 21:20:17 by jianying8996
[MS] 关于编程建模的疑问~~~~ (1/320) huangpu2009 2012-11-18 2012-11-18 18:50:02 by huangpu2009
[Vasp&Me ] VASP的输入输出文件详解 (7/1684) qiaohongbo 2012-08-24 2012-11-18 16:48:59 by xiaoluoj
[MS] Materials Studio 6.1即将发布!    ( 1 2 ) (10/1150) zongyan 2012-11-16 2012-11-18 15:26:40 by souledge
[MS] 关于超胞的收敛测试问题? (6/1487) jay743 2012-11-17 2012-11-18 15:12:54 by jay743
[Vasp&Me ] vasp咨询 (23/1094) zuocuiping 2012-10-23 2012-11-18 13:33:39 by fdd096030079
[资源] 上海超级计算中心2012年用户培训通知    ( 1 2 ) (77/1878) mengfc 2012-10-30 2012-11-16 20:47:24 by 04nylxb
[其他] 西安交大 微观理论与模拟中心招 博士生 (0/626) wzzhao 2012-11-16 2012-11-16 15:21:02 by wzzhao
[Vasp&Me ] 请教我的用vasp优化Ni的晶格常数的时候怎么不收敛啊。内含INCAR    ( 1 2 ) (10/2368) jackiezdr 2012-05-26 2012-11-16 13:51:09 by fdd096030079
[Vasp&Me ] vesta (7/1546) 171713294 2012-03-14 2012-11-16 06:17:53 by yinhanqing
[Wien2k& ] 分子模拟计算 (2/405) mingmbm 2012-11-13 2012-11-15 18:50:26 by fyuewen
[MS] 【求助】用CASTEP计算介电函数    ( 1 2 ) (14/2920) 火柴天堂7909 2010-09-20 2012-11-15 13:15:07 by future_wl
[MS] 【求助】Materials studio 5.0在做优化时能不能固定部分原子坐标? (4/3920) 学员paSMd8 2010-07-22 2012-11-15 11:45:03 by xx4751
[其他] 请问湖南有哪些做第一性原理的组?    ( 1 2 3 ) (22/1842) cowboytexas 2012-11-05 2012-11-15 10:50:49 by zhangshow
[Vasp&Me ] 【求助】谁有VASP吗?也借我学学的 (评阅+1) (8/731) dreamboat 2010-09-05 2012-11-14 16:19:14 by guohuazhong
[Vasp&Me ] 四方晶系弹性常数 (9/1100) fjfuzhou 2012-11-13 2012-11-14 15:38:29 by fjfuzhou
[MS] MS在服务器上计算,PBS作业先后问题,谢谢~~~ (5/931) huangpu2009 2012-11-09 2012-11-14 14:36:41 by pengliusss
[热点前沿 ] 请问稀磁半导体现在还热吗? (2/464) jymm 2012-11-11 2012-11-14 09:20:33 by jymm
[其他] 【求助】在塔式服务器上连接显示器做计算可以吗? (9/2358) 夕阳西下 2010-10-14 2012-11-14 08:11:16 by 做回菜鸟
[MS] 【求助】MS中有关于优化,计算过渡态的各个参数设定方式以及意思是什么啊?请高手指点 (28/4709) 晶晶(辉县) 2011-03-18 2012-11-14 06:55:19 by 晶晶(辉县)
[MS] 【求助】CASTEP模块能带图的具体数据怎么读出来    ( 1 2 3 ) (评阅+1) (24/3266) mabao 2009-11-16 2012-11-13 19:50:56 by gaoyb18
[热点前沿 ] 如何建立晶界模型? (1/901) lijuanshu 2012-11-13 2012-11-13 13:37:55 by lijuanshu
[MS] MS6.0 Castep 中的 Metal 选项 (11/4601) jerryeast 2012-10-29 2012-11-13 10:23:28 by leilei024542
[MS] 【求助】用Dmol3优化羟自由基输出文件中找somo (7/1454) 紫鱼天堂 2010-12-21 2012-11-13 09:48:08 by 紫鱼天堂
[Abinit] 一篇全面介绍abinit功能的文章-CPC(30多页) (6/1530) lyqwin 2012-11-10 2012-11-13 09:37:46 by synu
[其他] 基组 (6/404) 红色石头6739 2012-11-12 2012-11-12 21:15:18 by nfd好久不见
[MS] 请问GaN纳米管怎么构建呀,谢谢~~~ (2/389) huangpu2009 2012-11-11 2012-11-12 10:32:40 by huangpu2009
[MS] MS建纳米管和修改键长,键角问题~ (7/2156) huangpu2009 2012-11-10 2012-11-12 10:28:24 by huangpu2009
[热点前沿 ] 如何做出漂亮的计算结果图 (13/2588) farfaraway08 2012-11-09 2012-11-12 08:21:30 by farfaraway08
[Vasp&Me ] 【求助】VASP收敛问题 (15/3806) sunyang1988 2011-03-15 2012-11-12 07:51:50 by zhuluoluo
[其他] 分享一篇文献 Perspective on density functional theory    ( 1 2 ) (评阅+3) (15/1330) huangll99 2012-05-09 2012-11-10 17:28:56 by hustnywph
[Vasp&Me ] [关贴]能带计算求合作 (0/383) wangyong832 2012-11-10 2012-11-10 06:45:47 by wangyong832
[Vasp&Me ] 【深度讨论】vasp或者castep中如何建立晶界??? (9/935) aibude163 2012-11-04 2012-11-09 23:02:17 by aibude163
[MS] 【求助】能否用MS研究超支化聚合物的结构和性能 (6/1414) lad717 2010-04-19 2012-11-09 12:52:29 by qq364085265
[热点前沿 ] 如何确定计算结果的可靠性? (0/447) juloong 2012-11-08 2012-11-08 21:51:38 by juloong
[其他] [专家] 【求助】问大家一个基础概念,什么是晶体的简正频率?在声子谱中能读出简正频率吗? (4/1522) dxcharlary 2010-09-05 2012-11-08 18:52:21 by dk1013
[MS] Castep 中优化晶格结构 (2/290) lingzhi901 2012-11-08 2012-11-08 16:49:16 by lingzhi901
[MS] 请问如何替换掉超晶格中的某个原子? (5/929) 赵--- 2012-11-08 2012-11-08 16:08:30 by 赵---
[Wien2k& ] the total energy as a function of lattice volume (6/737) 贝芷苡 2012-11-04 2012-11-07 16:49:20 by souledge
[MS] MS任务提交,怎么操作,求助~~~ (5/921) huangpu2009 2012-11-03 2012-11-07 14:42:34 by huangpu2009
[资源] 资源下载--《储氢材料第一性原理计算的研究进展》 (评阅+2) (6/1688) linnxy 2012-01-29 2012-11-07 14:03:10 by zhangml_2000
[Vasp&Me ] 【求助】vasp5.2异常退出的问题    ( 1 2 ) (16/2721) lascqy 2010-04-13 2012-11-07 05:53:56 by liancsh
[MS] MS5.5安装和计算时需要修改系统时间吗? (7/617) wenzhiqin 2012-11-04 2012-11-06 15:53:31 by liuyf1110
[Wien2k& ] 【招聘信息】 维也纳技术大学.招博士    ( 1 2 ) (评阅+1) (15/2035) anchea 2012-02-11 2012-11-06 12:44:40 by anchea
[Vasp&Me ] 用NEB计算能垒,为什么从次稳定位置扩散到稳定位置和其相反过程所计算得能垒相同?? (12/2670) lijuanshu 2012-08-14 2012-11-06 10:31:48 by leozpj
[Siesta& ] 刚刚发布 ATK 12.8 .b2 beta-version 版本不需要license (评阅+3) (2/730) sciencenerd 2012-11-03 2012-11-06 10:23:52 by alan8410
[资源] First-principles study of an iron-based molecule grafted on graphene (8/1044) 真情无价108 2012-10-31 2012-11-04 21:38:44 by W201011314
[Vasp&Me ] 有谁用VASP计算过萤石结构的E-V曲线 (0/361) mxl10000 2012-11-03 2012-11-03 16:25:17 by mxl10000
[MS] 【求助】为什么B/N共掺杂在碳纳米管中 倾向于形成B/N对呢 (7/1236) zhanglx8632 2011-04-10 2012-11-03 08:42:22 by Lathander
[MS] 【求助】关于forcite (7/1795) zhaohuxian 2010-06-21 2012-11-02 10:27:19 by 愤怒的姿态
[Vasp&Me ] 【求助成功】急求vasp赝势库 (金币≥2)(5/237) liqian16 2010-12-09 2012-11-02 09:38:59 by xwu10
[版务] 2012年十月份值日报道帖    ( 1 2 ) (18/931) liliangfang 2012-10-06 2012-11-02 08:50:10 by xueht987
[其他] 什么是mesoscale simulations (3/489) cg陈 2012-10-31 2012-11-01 20:30:23 by minety
[Wien2k& ] wien2k自洽不收敛 (2/932) w6765579 2012-10-31 2012-11-01 17:15:46 by shiy
[MS] Castep过渡态寻找 (0/413) jerryeast 2012-11-01 2012-11-01 11:16:06 by jerryeast
[资源] Magnetic impurities in graphene.pdf (9/953) 真情无价108 2012-10-30 2012-11-01 10:39:54 by 安德
[Vasp&Me ] 【求助】请问如何看vasp结构优化的过程,就像castep里面的轨迹一样。 (7/1776) lightgjx 2010-12-22 2012-11-01 07:18:38 by valenhou001
[Vasp&Me ] 关于vasp的bug (0/794) cavediger 2012-10-31 2012-10-31 18:51:05 by cavediger
[Vasp&Me ] 自洽静态计算 和 非自洽算能带 总能、费米能级该变吗? (2/1803) colinchen2 2012-10-28 2012-10-30 20:08:27 by colinchen2
[MS] 【求助】在用MS搭建表面模型时,怎么看出来撘了几层模型呢??    ( 1 2 ) (15/3063) clszxh02 2011-01-16 2012-10-30 18:04:00 by 毛毛虫315
[Vasp&Me ] 【求助】第一性原理,CO吸附TiN(111) (10/2054) xfy0423 2011-02-21 2012-10-30 18:02:16 by qq364085265
[MS] 【求助】收敛图与能量图的疑问 (7/1756) 眉峰 2010-10-21 2012-10-30 08:59:38 by andy101199
[MS] 【求助】MS *.cell 文件 (3/433) nanjinger 2010-12-31 2012-10-30 08:02:34 by andy101199
[Vasp&Me ] 【求助成功】VASP5.2 编译出现这样的warning,对编译出来的vasp有影响吗? (5/1463) tsh8167 2010-10-21 2012-10-29 17:55:51 by ufo991
[MS] Raman光谱 (8/698) gudutu19@126 2012-07-24 2012-10-28 20:27:49 by 444239852
[MS] 计算缺陷形成能时的几个问题 (8/3635) yourne 2012-10-26 2012-10-27 23:01:38 by xiaojian058
[Vasp&Me ] 【求助成功】murn.f用ifort编译完运行时不能正确执行 (2/1131) xiaoxiao6726 2011-04-01 2012-10-27 15:27:41 by bill686433
[热点前沿 ] 计算掺杂的时候如何确定掺杂的位置 (4/1181) beyondstar 2012-10-25 2012-10-27 08:58:44 by Lathander
[Vasp&Me ] 基态计算怎么用于常温态 (4/1110) 又见_炊烟 2012-10-24 2012-10-27 08:47:15 by Lathander
[热点前沿 ] 如何建晶界以及计算元素偏聚在晶界的一些性质?? (5/1347) lijuanshu 2012-10-24 2012-10-26 23:11:37 by wangjb401
[其他] 推荐一期第一性原理计算专题 Journal of Materials Science 47(21)    ( 1 2 ) (评阅+5) (14/2114) youzhizhe 2012-10-24 2012-10-26 10:25:03 by haodong1121
[MS] 做计算的就这么难投文章么? (28/2412) youqin5912 2012-10-21 2012-10-26 09:04:36 by solarman
[其他] 【求助】用Putty-telnet远程超算中心的问题 (5/1158) Gina88 2010-10-12 2012-10-25 17:48:35 by 幸运兔
[Vasp&Me ] 【求助】vasp体系过大“优化”难以收剑 (7/1481) ustbwgs 2010-11-13 2012-10-25 17:18:41 by hs0218
[其他] 请教一个物理和化学的差异问题 (11/1209) 落花飞雪 2012-10-23 2012-10-25 17:11:27 by 落花飞雪
[MS] 压电理论模型 (0/689) mingmbm 2012-10-25 2012-10-25 15:10:50 by mingmbm
[热点前沿 ] 服务器计算过程生成文件HfO2.castep中是否收敛问题 (0/287) anlen0615 2012-10-25 2012-10-25 15:10:15 by anlen0615
[MS] 建模专家们赐教 (0/174) liguanghua 2012-10-24 2012-10-24 22:52:07 by liguanghua
[MS] 氧化镍的结构种类 (1/2015) 驴野 2012-10-24 2012-10-24 21:57:00 by xiaoluoj
[Vasp&Me ] vasp错误 (0/291) fjfuzhou 2012-10-24 2012-10-24 19:29:00 by fjfuzhou
[MS] 【求助】请高手指点:MS的CASTEP中有Dynamics模块吗? (8/1297) 海洋kissy 2011-04-11 2012-10-24 19:18:38 by 飞扬hunter
[MS] 【求助】castep IR 计算 (5/1458) guohui_Hao 2010-12-29 2012-10-24 11:27:32 by summerqr
[MS] 【求助】做扩散DISCOVER forcite 重复性太差 (7/912) chuchu6816 2010-03-26 2012-10-24 08:20:22 by zyj8119
相关版块跳转
查看