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[热点] 我的奶奶 myrtle 2026-09-21 刚刚
[MS] 哪位高手给讲解一下quasiharmonic 和harmonic 德拜模型的区别呢？希望高手帮帮忙。 (2/783) clown9111014 2014-05-20 2014-05-21 15:30:17 by clown9111014
[MS] [已完结]MS计算有机溶剂在矿物表面的相互作用 (3/768) 水中波纹 2013-03-18 2014-05-21 13:56:03 by jingjing1023
[Vasp&Me ] 【求助】新虫求助！哪位前辈指点一下用vasp做空位缺陷的流程 (7/3139) 轻风龙骑士 2010-07-29 2014-05-21 13:44:53 by shaolin1120
[版务] 2014年3月值日报道贴    ( 1 2 3 ) (25/1423) liliangfang 2014-02-28 2014-05-21 12:47:43 by fzx2008
[热点前沿 ] [已完结]态密度图究竟应该怎样平滑 (2/2009) lulutiantian 2014-05-19 2014-05-21 09:59:45 by 甲斐之虎
[QE(Pwsc ] [已完结]XCrySDen安装求助! (4/2061) hexin1982 2014-04-07 2014-05-21 09:09:25 by 317781010
[MS] [已完结]这种PDOS图怎么做出来？ (3/4558) 317781010 2014-05-14 2014-05-20 18:50:22 by 317781010
[Vasp&Me ] [已完结]在vasp结果中的这个警告small aliasing (wrap around) errors must be expected (3/7702) wanglianli136 2014-05-20 2014-05-20 18:29:40 by 锐利的碎片
[Vasp&Me ] [已完结]（111）拓扑绝缘体的计算参数 (0/1205) 巨蟹水蜜桃 2014-05-20 2014-05-20 17:00:35 by 巨蟹水蜜桃
[MS] 为什么Materials studio 库里的结构和实验值相差很多？ (0/348) panger 2014-05-20 2014-05-20 14:23:04 by panger
[MS] 【求助】建界面模型 (16/2881) 朱雪婷 2011-04-17 2014-05-20 14:12:40 by dabixiong
[MS] 氟化镁晶体结构研究 (0/1877) connieczp 2014-05-20 2014-05-20 11:08:02 by connieczp
[MS] [已完结]MS计算考虑温度吗？？    ( 1 2 ) (11/4393) starrywang 2013-11-14 2014-05-20 06:26:45 by starrywang
[MS] [已完结]周期性晶体 (1/1593) jiangyanxue 2014-05-19 2014-05-20 00:47:29 by 卡开发发
[Vasp&Me ] [已完结]NEDOS的數量會改變DOS的peak (7/2936) egg19900805 2014-05-16 2014-05-19 20:30:20 by dxcharlary
[MS] Hirshfeld Analysis可以用来分析什么 (0/641) huangzhfen 2014-05-19 2014-05-19 19:56:30 by huangzhfen
[Vasp&Me ] [已完结]脚本运行 (4/819) will_123 2013-05-21 2014-05-19 17:50:09 by 暖暖67
[MS] [已完结]如何计算双空位的迁移能 (0/1178) BY123 2014-05-19 2014-05-19 17:37:00 by BY123
[QE(Pwsc ] [已完结]运行PWGUI时，出现以下错误信息，什么原因内？请指教 (1/695) huhq 2014-05-02 2014-05-19 16:43:03 by 317781010
[Siesta& ] 零温零压下的弹性常数计算 (13/2420) ingkongyiye 2013-06-24 2014-05-19 15:17:25 by liutao_jlu822
[MS] [已完结]有人在xp下面成功安装MS 7的吗？ (3/942) fractcloud 2014-05-18 2014-05-19 13:36:58 by zmrright
[Vasp&Me ] [已完结]phonopy声子谱怎么列出gamma点频率值（&qpoints)    ( 1 2 ) (10/3571) kwanqsh 2014-05-12 2014-05-19 11:22:39 by 大海12345
[Vasp&Me ] [已完结]自洽计算问题 (5/1988) girl1202 2014-05-17 2014-05-19 10:59:58 by girl1202
[Vasp&Me ] [已完结]关于面心立方111面层厚的测试 (1/597) sungjen 2014-05-18 2014-05-19 08:44:32 by sungjen
[MS] [已完结]建模之后进行收敛性测试 主要是看哪些图行能看出是收敛的    ( 1 2 3 ) (22/4068) xzy401633 2013-09-23 2014-05-19 07:25:00 by jingjing1023
[MS] [已完结]求助 (5/577) guanhaha 2014-05-18 2014-05-18 22:57:57 by guanhaha
[MS] [已完结]求助 (1/347) guanhaha 2014-05-18 2014-05-18 20:47:48 by 苦行客
[MS] [已完结]关于剪刀差 (0/471) shixiuyang 2014-05-18 2014-05-18 10:41:55 by shixiuyang
[资源] [已完结]求 Organic and Organometallic Molecular Magnetic Materials—Designer Magnets (0/285) vasp001 2014-05-17 2014-05-17 23:00:45 by vasp001
[Vasp&Me ] [已完结]VESTA怎样得到图中的2维差分电荷图 (1/1263) zyjsky01 2014-05-15 2014-05-17 22:50:29 by 甲斐之虎
[Siesta& ] [已完结]SIESTA的基组的缺点 (5/1472) 问天麦饼 2014-03-01 2014-05-17 18:59:10 by 卡开发发
[热点前沿 ] KP model 计算中的Hamilton矩阵元计算？ (0/1073) waterwood_be 2014-05-17 2014-05-17 18:35:25 by waterwood_be
[其他] [已完结]新人签到 (7/957) ICEER 2014-04-30 2014-05-17 17:38:16 by 对马拉二胡
[Siesta& ] [已完结]高斯型基组    ( 1 2 ) (11/1692) 问天麦饼 2014-04-02 2014-05-17 16:12:50 by redhaier
[MS] 请问ms castep可以算陶瓷材料的密度，强度，和隔热系数么？谢谢大家 (1/463) pzj1979 2014-05-16 2014-05-17 13:58:56 by Tonisam
[MS] 请问 怎么用MS进行热导率的分子动力学模拟 (1/1786) 迷路了啊 2014-05-17 2014-05-17 13:55:38 by Tonisam
[MS] CASTEP能带图里怎么看禁带宽度 (8/4343) zhuyanjun 2014-05-16 2014-05-17 13:54:16 by Tonisam
[MS] 二氧化钛，在calculate那里setup里。metal这个选项是否勾选 (6/1335) 吕洁丽霞 2014-05-15 2014-05-17 13:53:29 by Tonisam
[MS] Bi2Se3 建模 5 (4/1749) chengcai@ 2014-05-07 2014-05-17 13:00:35 by ffzx
[MS] [已完结]MS cleave surface    ( 1 2 ) (1ST强帖+1)(19/9424) 鹰羽龙 2011-06-30 2014-05-17 11:42:12 by vgjhvgj
[热点前沿 ] 有关castep优化时的改变温度问题 (0/430) yy82610155 2014-05-17 2014-05-17 09:36:44 by yy82610155
[Vasp&Me ] [已完结][关贴]求教，为何我优化出石墨烯的晶格常数是2.4683，而文献里都是2.47？？？    ( 1 2 3 ) (25/5556) 甲斐之虎 2014-05-14 2014-05-17 09:25:25 by 甲斐之虎
[Vasp&Me ] [已完结]如何在VASP中计算团簇的结合能? (2/1238) qiaohongbo 2012-06-21 2014-05-17 07:28:31 by 朴诚龙
[MS] [已完结]大家用有没有用MS计算表面的文章啊，请帮忙介绍几篇，希望前辈帮帮忙，先谢啦！！！ (0/297) clown9111014 2014-05-16 2014-05-16 21:04:12 by clown9111014
[MS] [已完结]关于建模的问题    ( 1 2 ) (12/1890) gaokaoheima 2014-05-15 2014-05-16 19:07:57 by gaokaoheima
[MS] [已完结]对于超包和原包的选择问题 (4/1251) purplesdd 2014-05-09 2014-05-16 18:07:39 by stractor
[MS] [已完结]大家好，我想问一下Gibbs1算出的热容包含电子的贡献吗，哪位好心人给解答一下？ (0/267) clown9111014 2014-05-16 2014-05-16 16:21:07 by clown9111014
[Vasp&Me ] [已完结]设置vasp环境变量的时候出现-bash:ELF command not found (4/1302) wanglianli136 2014-05-15 2014-05-16 14:53:18 by wanglianli136
[MS] [已完结]态密度分析 (1/635) kingskyfull 2014-05-16 2014-05-16 14:35:21 by 苦行客
[QE(Pwsc ] [已完结]calculation = 'md' / 'relax' 有什么分别？ (0/788) ccmin4 2014-05-16 2014-05-16 13:32:43 by ccmin4
[MS] 【求助】求适用于XP 64位系统的MS软件 (4/740) freshman8185 2011-04-09 2014-05-16 11:26:20 by gzswyq
[MS] MS 5.5 能在win8 64 位系统上安装失败，为何？ (4/1449) liu549 2014-03-07 2014-05-16 10:56:43 by S.M.Gong
[热点前沿 ] [已完结]请教一下，在abinit中可以用paw算压电系数吗？ (0/539) gswylq 2014-05-16 2014-05-16 09:34:38 by gswylq
[Vasp&Me ] [已完结]关于表面能计算面积的问题    ( 1 2 ) (13/2593) sungjen 2014-04-29 2014-05-16 09:31:39 by sungjen
[MS] [已完结]nano cluster如何加入真空层 (5/1345) yangbs2009 2012-12-26 2014-05-16 04:16:24 by zmrright
[MS] [已完结]castep中态密度分析不能勾选 分波态 (4/1933) kingskyfull 2014-05-15 2014-05-16 00:11:31 by airuiyuan
[Siesta& ] [已完结]为什么siesta的倒格矢与VASP不一样？ (4/1081) oytxtu 2014-05-12 2014-05-15 20:12:28 by chenkunkun
[MS] [已完结]关于载流子浓度的问题！ (0/1748) zmrright 2014-05-15 2014-05-15 18:56:26 by zmrright
[QE(Pwsc ] [已完结]请教建模的问题（slab模型） (1/1636) padian 2014-05-14 2014-05-15 15:24:17 by airuiyuan
[Vasp&Me ] [已完结]split_dos处理DOSCAR出错！！！！ (2/915) 踏行者 2014-05-15 2014-05-15 15:07:11 by 踏行者
[MS] 第一性原理怎么才算是入门 (2/926) lx123ppp 2014-05-12 2014-05-15 10:42:58 by dyc_2008
[Vasp&Me ] [已完结]NEB计算晶面上原子配对问题 (2/714) jimuchun 2014-05-13 2014-05-15 09:59:01 by jimuchun
[Vasp&Me ] [已完结]vasp 4.x和5.3版本输出OUTCAR信息 (0/670) jimuchun 2014-05-15 2014-05-15 09:57:30 by jimuchun
[热点前沿 ] [已完结]求教：带有磁性的半导体有什么好处呢？ (6/1968) 甲斐之虎 2014-05-14 2014-05-15 09:52:46 by 苦行客
[MS] [已完结]求高手帮我结构优化一下这个CIF文件 (0/958) zhywind200 2014-05-15 2014-05-15 09:48:39 by zhywind200
[Vasp&Me ] [已完结]急求SrMg2(PO4)2 的CIF文件，谢谢！ (1/441) cczhou 2014-05-13 2014-05-15 09:38:46 by cczhou
[MS] [已完结]MS做分子动力学模拟 (7/2928) 张驰MJ 2014-05-12 2014-05-15 09:14:59 by 张驰MJ
[Vasp&Me ] [已完结]用VASP做材料的静态计算时，总是报错，求高手解答，有金币哦~~ (6/1539) zyqh 2014-05-14 2014-05-15 08:50:48 by 苦行客
[Vasp&Me ] [已完结]求教：关于OUTCAR中magnetization (x)与total charge的解读 (6/2573) 奔跑的爷们 2014-05-14 2014-05-15 08:11:45 by 奔跑的爷们
[MS] 太枯燥了，想做实验去    ( 1 2 ) (15/2323) lx123ppp 2014-05-11 2014-05-14 22:43:35 by liuxiaocunde
[MS] [已完结]cif文件没办法导入MS中？    ( 1 2 ) (18/7301) shiyu_xueshu 2014-05-13 2014-05-14 21:30:55 by shiyu_xueshu
[MS] [已完结]求教：关于铁磁态计算，一些专业术语…… (0/1108) 奔跑的爷们 2014-05-14 2014-05-14 21:12:20 by 奔跑的爷们
[MS] [已完结]如何找到运用MS的最新论文 (1/836) vicky_lee 2014-05-14 2014-05-14 20:06:41 by beefly
[资源] Verification of first-principles codes: ABINIT vs QE (1/657) fzx2008 2014-05-14 2014-05-14 19:14:24 by Twenty4
[Vasp&Me ] 做第一性原理的，看论文应该怎么看？ (3/913) chinamanner1 2014-05-13 2014-05-14 15:44:35 by clown9111014
[热点前沿 ] [已完结]如何看某个K点在费米能处对态密度的贡献？ (4/1280) gemucai 2013-08-31 2014-05-14 13:30:07 by liqizuiyang
[QE(Pwsc ] [已完结]画出的能带图打不开 (5/1440) hexin1982 2014-05-13 2014-05-14 10:27:55 by hexin1982
[Vasp&Me ] vasp计算介电函数中单位问题 (0/1645) 740122017 2014-05-14 2014-05-14 10:24:33 by 740122017
[其他] [已完结]无机晶体的相变温度理论计算方法求助！ (2/1255) 迷途大书童 2014-05-13 2014-05-14 10:06:34 by stractor
[Vasp&Me ] [已完结]求教：关于PDOS的处理    ( 1 2 ) (16/3527) 甲斐之虎 2013-12-06 2014-05-14 09:11:12 by wangz00
[MS] [已完结]知道单个Ni原子能量的高手进来？ (2/1302) 小小鑫000 2014-05-04 2014-05-14 09:06:50 by jnjnsun
[Vasp&Me ] [已完结]关于态密度和能带计算 (2/1048) 对马拉二胡 2014-05-13 2014-05-14 08:18:38 by 对马拉二胡
[MS] [已完结]吸附文献阅读有点不懂，大家帮看看这个图吧。 (4/1008) purplesdd 2014-05-13 2014-05-14 08:01:53 by 嗨王and娜娜
[其他] 关于费米能级 (5/6212) gtssongchi 2011-11-29 2014-05-14 07:54:08 by jiayq1020
[Vasp&Me ] [已完结]GGA+U (1/665) davimi 2014-05-13 2014-05-13 18:44:30 by mywai520
[Siesta& ] [已完结]并行版的SIESTA不能运行 (1/951) pangrui1985 2014-05-13 2014-05-13 18:38:51 by mywai520
[Vasp&Me ] [已完结]结构畸变 (3/658) swuhaizhilan 2014-05-11 2014-05-13 18:24:02 by mywai520
[Vasp&Me ] 高温 声子谱 (3/1471) fengxuanyue 2014-05-12 2014-05-13 17:06:07 by dyc_2008
[MS] [已完结][关贴]吸附计算如何设计？ (4/1818) purplesdd 2014-05-13 2014-05-13 12:19:39 by purplesdd
[Vasp&Me ] [已完结]ZrO2 晶胞优化的问题 (4/1014) llhhvhnh 2014-05-12 2014-05-13 11:03:47 by llhhvhnh
[MS] 吸附计算 (0/310) 隐刃之衅 2014-05-13 2014-05-13 10:39:55 by 隐刃之衅
[Vasp&Me ] [已完结][关贴]求教优化大晶格结构，优化出的能量总是非常大怎么办 (0/1202) jk射手座 2014-05-13 2014-05-13 10:15:17 by jk射手座
[Vasp&Me ] [已完结]界面研究表面重构    ( 1 2 3 ) (23/3038) sungjen 2014-05-06 2014-05-13 09:33:28 by sungjen
[Vasp&Me ] 【求助】vasp 计算 INCAR的设置 (9/4555) 06022043 2011-03-14 2014-05-13 06:29:01 by 06022043
[热点前沿 ] ZnO纳米管不收敛 (0/250) wuyi101010 2014-05-12 2014-05-12 21:59:26 by wuyi101010
[MS] [已完结][关贴]如何画异质结的能带结构示意图，急求 (3/7301) 风雨中恋着你 2014-05-12 2014-05-12 21:37:23 by 风雨中恋着你
[其他] [已完结]gaussian 错误2070 (1/4428) chengjienjut 2014-05-12 2014-05-12 20:48:11 by mywai520
[MS] [已完结]用CASTEP对Mg的进行几何结构优化，并计算弹性常数！ (2/757) zzjust 2014-05-12 2014-05-12 19:50:01 by shqshq
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