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[热点] 越来越担心硕士毕业后没有竞争力了 zuesli 2026-10-29 刚刚
[Vasp&Me ] 3C-SiC晶格常数收敛性测试 (1/914) mylifecg 2015-10-29 2015-10-29 21:34:43 by baowanrui110
[Siesta& ] 装好了siesta2.0.2 ,不知道大家是怎么开始学这个软件的? (5/1700) 东尼大周 2014-11-09 2015-10-28 18:20:17 by xzjlms
[MS] 为什么添加原子后,原有的部分原子消失 (0/507) batteries 2015-10-28 2015-10-28 15:43:50 by batteries
[QE(Pwsc ] 帖子 (2/826) dengwan1993 2015-10-27 2015-10-28 11:19:17 by yyyu200
[QE(Pwsc ] Win32下QE测试提示 (0/589) liuhongbo 2015-10-28 2015-10-28 06:47:33 by liuhongbo
[Abinit] ABINIT实战手册 (9/4223) 温馨圆梦 2012-03-16 2015-10-27 14:58:54 by 缘亦是亦不是
[MS] MS构建表面模型 (24/8858) lijuanshu 2013-01-10 2015-10-27 12:58:48 by 默默的小虫
[MS] 在CASTEP介绍里有支持断点再续,这个是如何实现呢? (6/1457) 公子々舒夜 2015-10-22 2015-10-26 18:43:30 by jimsmart
[MS] 聊一聊MS中几个DFT模块的优势和缺陷? (8/3256) tuhao2004 2015-10-23 2015-10-26 09:55:04 by tuhao2004
[MS] 【求助】MS构建晶体时,怎么将分子放入晶胞中?    ( 1 2 3 ) (23/10175) proton00 2011-03-08 2015-10-26 05:49:11 by 李阳cl
[Vasp&Me ] 【求助】vasp里的ORBITALMAG参数是什么意思 (4/1867) 骗人的小狗 2015-10-22 2015-10-24 15:57:27 by 周智勇嘿嘿
[MS] DMol3服务器计算,结果输入这个,有遇到过的吗? (4/1005) huangpu2009 2012-11-28 2015-10-24 07:54:57 by zhouyanan91
[MS] MS中画CH3NH3 (VIP≥65535)(14/83) dengwan1993 2015-10-21 2015-10-23 14:09:26 by jbm梦逍遥
[QE(Pwsc ] 学习PWSCF(二):态密度的计算 (7/4177) HSE06 2013-06-06 2015-10-22 18:01:06 by lxc6680219
[QE(Pwsc ] 有错 (VIP≥65535)(16/80) dengwan1993 2015-10-19 2015-10-22 09:40:09 by lz830617
[热点前沿 ] Ag和Au性质的不同在哪? (4/1949) 咖啡屋0601 2015-10-21 2015-10-22 08:38:33 by kjsun
[Wien2k& ] WIEN2K软件LDA的计算 (2/863) oyxf328 2015-10-20 2015-10-22 00:09:09 by 了了了狮子
[MS] 【求助】用Materiaol 的 CASTEP计算的band structure中费米能都是0吗?    ( 1 2 ) (13/3415) yppp 2010-03-13 2015-10-21 14:22:31 by cheng二江
[其他] 请问有做吸附式传感器仿真的吗,师兄师姐们用的是什么仿真软件 (0/230) lvpinlei 2015-10-21 2015-10-21 13:47:16 by lvpinlei
[Vasp&Me ] 【求助】请大家帮看一下能带图    ( 1 2 ) (13/2781) zsjan 2010-12-10 2015-10-20 15:12:56 by cheng二江
[MS] 【求助】能带带隙 (18/4363) liuhongge1 2011-03-02 2015-10-19 12:52:06 by dongwenze54
[MS] 【求助】MS powder reflex index 出错 (2/625) shaofen 2010-06-03 2015-10-18 18:26:27 by 韩旭辉
[MS] 【求助】Castep中结构优化的问题    ( 1 2 ) (11/4410) xyzmuch 2010-05-12 2015-10-18 07:09:41 by lipeiyuan
[其他] 就想知道用QE的人多么? (评阅+5) (15/2982) Ska_physics 2015-10-15 2015-10-16 10:19:55 by 庆庆12345678
[Vasp&Me ] 敢问有没有虫友或大侠用vasp算过FeO的,劳烦进贴交流下! (6/1137) myelt 2015-05-04 2015-10-16 09:13:35 by WDD880227
[Vasp&Me ] 港人求助:VASP重大計算問題    ( 1 2 ) (12/2099) kayitsang2 2015-10-15 2015-10-15 22:05:39 by bluewhale
[MS] 石墨烯能带的旋转图 (4/1656) lotus5 2015-02-26 2015-10-15 16:56:37 by wanbiao12138
[热点前沿 ] 请问 如何构建 两个都为周期性的 材料所构成的界面 (2/566) damao4361556 2015-06-17 2015-10-15 14:54:04 by chaiyong2013
[MS] 【求助】用castep计算合金phonons老出错的原因是什么?    ( 1 2 ) (10/2862) yxl7016 2010-10-21 2015-10-15 14:03:00 by cauc_yx
[MS] 请教:ms怎么建带根号(如√2*√2)的slab 啊 (3/1828) mlbiao 2015-10-12 2015-10-14 21:40:26 by 冲天飞龙
[QE(Pwsc ] quantum espresso计算 (VIP≥65535)(14/127) dengwan1993 2015-10-14 2015-10-14 21:27:13 by scuedu2
[Vasp&Me ] 已经优化好的结构,拷贝坐标后再次提交(加上lorbit=11)会继续优化,这个原因是? (13/1226) 苍穹之下 2015-10-14 2015-10-14 19:44:27 by 漫天飘雪
[MS] 【求助】MS附加应力问题 (10/2936) sunspota 2010-11-23 2015-10-14 18:50:38 by wmlgo
[MS] 在MS中使用虚晶近似,怎样实现单一原子占位含量比例 (0/1249) 公子々舒夜 2015-10-14 2015-10-14 17:30:56 by 公子々舒夜
[MS] 【求助】请教MS中如ZnO等六角晶系的氧化物如何切出表面? (4/1709) 04nylxb 2010-08-13 2015-10-14 14:19:27 by wfbgc
[MS] 镁合金析出相第一性原理计算 (4/870) hwceng0816 2013-01-22 2015-10-14 13:49:26 by 海岛冰轮1992
[热点前沿 ] MS建模时 如何 调换 b c 的方向 (1/1472) damao4361556 2015-06-30 2015-10-13 17:05:57 by qiuyuefly
[MS] 审稿意见如何回答? (11/590) sheep916628 2015-10-13 2015-10-13 12:55:01 by lidx123
[Vasp&Me ] vasp 5.3和vasp 5.2有什么区别? (0/611) txf8378 2015-10-12 2015-10-12 15:39:06 by txf8378
[MS] MS可以做催化剂的动力学研究吗? (3/897) silentocean 2015-10-10 2015-10-12 11:30:06 by silentocean
[QE(Pwsc ] QE安装出错,求助大神 (6/2772) lvchaojia 2015-01-18 2015-10-10 20:26:44 by xianzhong
[其他] 2015(第一届)NSCC-GZ/Hartree大规模多尺度先进材料模拟高等培训班暨研讨会通知 (1/499) kgoing 2015-09-29 2015-10-10 14:14:14 by kgoing
[MS] 如何实现该文献中TiO2(101)纳米管的建模    ( 1 2 ) (13/3140) gong_107 2014-04-24 2015-10-10 05:57:50 by zyj8119
[其他] openmx 计算,总能量与Castep差很多 (0/928) applezju 2015-10-09 2015-10-09 22:29:23 by applezju
[Vasp&Me ] 【求助】自旋极化的 Band decomposed charge density 如何设置INCAR (12/3516) xiaowenzhi16 2010-11-27 2015-10-09 16:27:42 by chaiyong2013
[热点前沿 ] 【文献学习】JACS上一篇纯DFT计算的文献: CI-NEB计算,Leuwdin布局分析,态密度分析 (评阅+2) (30/12667) cenwanglai 2010-12-06 2015-10-09 12:20:28 by 用户名zxj
[其他] 如何计算一个分子发生共振时一阶电子密度? (0/347) WanderingHeart 2015-10-06 2015-10-06 15:24:36 by WanderingHeart
[其他] [关贴]审核制考博    ( 1 2 ) (VIP≥65535)(12/225) wjs890512 2015-10-02 2015-10-04 00:26:19 by zhchzhsh2076
[热点前沿 ] 应力对AlN电弹常数的影响 (1/509) zjw_funny 2015-10-01 2015-10-03 09:08:50 by ljyang320
[Vasp&Me ] vasp 关于random solid solution model的问题。 (42/2013) stone1979 2015-09-30 2015-10-01 01:32:21 by stone1979
[QE(Pwsc ] 请问用Pwscf计算带电荷分子的吸附,应该怎么设置 (0/364) voleyes 2015-09-30 2015-09-30 11:35:11 by voleyes
[Abinit] 【求助】安装的老问题了,在版上没找到答案configure error (4/2067) dinnle 2010-11-02 2015-09-30 10:28:31 by leiboy
[Vasp&Me ] vasp服务器配置 (3/1274) bailang198183 2015-09-25 2015-09-30 09:19:59 by 明天再看看
[热点前沿 ] 体弹性模量 (0/611) dongfangjian 2015-09-29 2015-09-29 11:43:55 by dongfangjian
[MS] 【求助】晶体带隙随压力增大而增大的原因 (8/2610) ly958 2011-03-30 2015-09-29 08:19:55 by 空手牵风
[资源] 分享赵成大老师的--固体量子化学-材料化学的理论基础 第二版    ( 1 2 3 4 ) (30/4621) 9789074 2012-05-15 2015-09-28 07:17:01 by gao_9692
[MS] 【求助】ms无法计算    ( 1 2 ) (15/1940) lovemydog 2010-05-09 2015-09-28 06:39:15 by 凡尘一心
[Vasp&Me ] 【求助】请问vasp的压力单位是什么 (3/2207) TIGERYZZ 2010-07-11 2015-09-28 05:28:21 by 蒂娜2
[Vasp&Me ] 计算零点能一直提示Unable to find the point in the Wyckoff position (0/669) beidou52 2015-09-25 2015-09-25 19:01:19 by beidou52
[Vasp&Me ] 【求助】VASP计算电子态密度    ( 1 2 3 4 ) (34/9496) zzy870720z 2010-06-02 2015-09-25 16:45:48 by 海风的说
[MS] Dmol3里如何选择closed Shell和open shell (2/774) binghe5945 2015-09-23 2015-09-25 11:37:09 by rx93hughes
[Vasp&Me ] AFM磁序问题    ( 1 2 3 ) (26/2889) busstop 2015-09-22 2015-09-25 11:14:04 by VASP2010
[热点前沿 ] Octopus install wrong (0/729) sonymc 2015-09-24 2015-09-24 22:02:16 by sonymc
[其他] 介电函数 (5/932) 啄木鸟分队 2015-09-24 2015-09-24 20:20:56 by lnilvy
[MS] 量子化学 (0/322) jin_____ 2015-09-24 2015-09-24 20:08:15 by jin_____
[MS] MS8.0没有discover模块吗? (2/1218) xiaochen8818 2015-09-23 2015-09-23 14:38:44 by pigrass
[MS] 【重点讨论】计算能带时如何确定高对称点和k-points path?    ( 1 2 3 4 5 ) (评阅+1) (40/19879) ddang100 2010-08-06 2015-09-23 07:43:08 by ligangxtu
[MS] 想要发表含MS的文章 (5/1076) xiaochen8818 2015-09-20 2015-09-22 04:51:35 by lu881688
[MS] 构建合金如何固定成分比例 (2/366) xiaochen8818 2015-09-18 2015-09-21 14:38:53 by xiaochen8818
[MS] MS中CASTEP仿真后能带图不显示能带间隙,求原因补救办法 (6/2543) cheng二江 2015-09-15 2015-09-21 09:50:11 by cheng二江
[QE(Pwsc ] PWSCF 提示 problems computing cholesky    ( 1 2 ) (13/4243) Dirac12345 2015-05-07 2015-09-20 20:25:59 by 赵奇一
[版务] ★★★★★2015年08月值日报道贴★★★★★    ( 1 2 ) (评阅+10) (13/1226) ljw4010 2015-08-01 2015-09-19 08:05:29 by liliangfang
[其他] 小白请教一个问题:第一性原理能做什么事情?好像很火啊 (0/589) anlongstar 2015-09-18 2015-09-18 23:49:56 by anlongstar
[MS] MS 求助 label 标签命名怎么调整位置? (2/600) byh02 2015-09-18 2015-09-18 20:39:28 by byh02
[Vasp&Me ] 【其他】内坐标 (6/1660) wanglei200 2011-01-04 2015-09-18 17:07:18 by DONGTIANGE
[其他] 高斯TD吸收计算获得的振子强度很低怎么办? (0/1052) virgilsxx 2015-09-18 2015-09-18 13:46:28 by virgilsxx
[Vasp&Me ] 【求助】bader电荷分析的几个问题    ( 1 2 ) (11/5576) liluyan 2010-05-18 2015-09-18 06:55:03 by sungjen
[Vasp&Me ] 能否一起合买vasp呢? (7/1726) chenermei3 2015-09-15 2015-09-18 01:36:33 by Ireson
[MS] 讨论&请教关于非周期建模的问题 (7/1314) 85yw 2015-09-17 2015-09-17 16:55:58 by pigrass
[MS] MS能不能构建出不同成分的合金钢? (1/341) xiaochen8818 2015-09-16 2015-09-17 08:18:57 by xiaochen8818
[Vasp&Me ] 计算新手求助,请问这种反应路径和能效图是如何做出来的? (4/1165) beidou52 2015-09-07 2015-09-16 14:58:32 by rxd337
[MS] 多个周期性盒子的合并 (0/313) 张益坤 2015-09-16 2015-09-16 09:59:29 by 张益坤
[MS] 利用MS计算界面的结合能    ( 1 2 ) (10/5945) xiaochen8818 2015-09-09 2015-09-16 09:55:17 by xiaochen8818
[Vasp&Me ] 有人注意过PDOS计算跟ISYM的关系吗? (9/2539) chenweiguang 2013-08-08 2015-09-15 16:54:31 by JJ20
[热点前沿 ] miller indices (1210)MS 如何建模 (4/926) damao4361556 2015-09-15 2015-09-15 15:16:10 by diaokaidi
[MS] 运行MS5.0出现“Cannot find licensing library:ls_license_2008.dll” (6/3533) alixy1 2013-06-17 2015-09-15 08:36:29 by wlcy
[Vasp&Me ] 在vasp中优化掺氮石墨烯,优化后结构很诡异,大神们帮我分析分析吧 (5/1648) beidou52 2015-09-09 2015-09-14 16:12:01 by mywtfmp3
[Vasp&Me ] 讨论:光学性质计算步骤 (4/2343) dongfangjian 2015-09-12 2015-09-12 22:01:43 by dongfangjian
[Vasp&Me ] 【求助】关于CI-NEB    ( 1 2 3 ) (21/5280) lgxyz 2010-12-07 2015-09-11 08:49:33 by 阿克飞顿
[热点前沿 ] 有没有用第一性原理方法做聚合物的?    ( 1 2 ) (12/1710) 益达木糖醇 2014-10-18 2015-09-10 16:53:24 by MilchR
[Vasp&Me ] 【醒目】VASP+phonopy超胞法怎么看所有振动模式的本征值和本征矢量?? (5/2045) c19940408 2015-09-05 2015-09-08 16:14:40 by 小虫虫LG
[QE(Pwsc ] PWscf(QE)的结构优化问题 (8/4372) justinzhouke 2015-08-27 2015-09-08 07:15:39 by yyyu200
[资源] Full-Potential Electronic Structure Method    ( 1 2 ) (评阅+2) (18/3317) 相寻人间 2011-12-05 2015-09-07 17:14:36 by 朙天儿
[热点前沿 ] 想构建一个纳米棒 模型, MS 如何构建呢? (0/467) damao4361556 2015-09-07 2015-09-07 09:09:20 by damao4361556
[MS] 【求助】纤锌矿GaN模型建立时原子坐标 (4/2307) liqian16 2010-05-11 2015-09-07 07:22:17 by nestil
[MS] 【求助】dmol3中外加电场的单位a.u.怎么换算成国际单位 (11/5301) mouse3511 2010-12-14 2015-09-06 13:35:28 by jbm梦逍遥
[MS] 吸附模型优化后原子减少 (6/1256) thbiao 2015-07-07 2015-09-06 08:35:49 by linda19918
[MS] 【求助】计算吸附能有几点疑惑,请大家帮帮忙    ( 1 2 ) (10/3486) limin2007 2010-12-05 2015-09-06 07:47:16 by 微6凉
[其他] 求助第一性原理理论计算的博士高校    ( 1 2 3 ) (20/2641) 513014736 2015-09-04 2015-09-05 16:21:10 by 513014736
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