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[热点] 限项规定 newfuzzy1 2026-01-25 刚刚
[Vasp&Me ] [已完结][关贴]求助:用VASP可以模拟STM图像相关问题 (0/413) bianyuan2680 2014-07-04 2014-07-04 16:22:02 by bianyuan2680
[MS] 请问如何显示运行时的能量图? (2/364) wuyi101010 2014-07-03 2014-07-04 12:22:36 by wuyi101010
[MS] [已完结]求教内聚能和晶格能的区别 (1/2131) alexwpch 2014-07-03 2014-07-04 11:56:53 by c25968
[MS] [已完结]无机玻璃建模问题 (4/1142) wdwhsfy 2014-07-01 2014-07-04 11:55:43 by wdwhsfy
[MS] 【求助】比热容 (2/483) newton3915 2010-05-25 2014-07-03 20:06:07 by kuner
[MS] 【求助】heat capacity (3/794) newton3915 2010-05-26 2014-07-03 20:05:42 by kuner
[MS] [已完结]热容单位转化? (3/679) hwceng0816 2012-08-02 2014-07-03 20:03:52 by kuner
[MS] [已完结]热熔单位cal/cell.k是什么意思 (1/1833) qunxing985 2011-10-25 2014-07-03 20:02:58 by kuner
[Vasp&Me ] [已完结]POSCAR的精度对结果的影响 (2/776) 白小纸bql 2014-07-02 2014-07-03 19:55:52 by 白小纸bql
[MS] [已完结]MS建立碲化铋非晶结构 求教,感谢指教之人 (2/568) 季节在更迭 2014-06-25 2014-07-03 18:59:07 by 季节在更迭
[热点前沿 ] 【有奖活动】多元体系的第一性原理模拟讨论学习贴 (评阅+155) (29/3310) sunyang1988 2010-11-19 2014-07-03 14:29:22 by danniechen
[其他] ~[已完结]第二篇SCI 被JAC接收,散200金币。[已完结]~    ( 1 2 3 4 ) (189/5167) buct2010 2012-06-07 2014-07-03 14:13:53 by hedaors
[MS] [已完结]EuO的能带图和文献的不一致,什么原因呢 (0/426) cauc_yx 2014-07-03 2014-07-03 14:00:32 by cauc_yx
[MS] [已完结]关于Dmol3优化过渡态的问题 (0/993) dongabcde 2014-07-03 2014-07-03 09:48:33 by dongabcde
[MS] [已完结]各向同性or各向异性 (4/1812) 怒冲星河 2014-06-30 2014-07-03 08:36:50 by qgqgrm
[其他] [已完结]Cr掺杂拓扑绝缘体Sb_2Te_3薄膜中反常霍尔效应的调控 (1/457) 阳光的影子 2013-10-30 2014-07-03 06:42:11 by 彬彬3028
[Vasp&Me ] [已完结]vasp.out文件中DAV、RMM等等具体什么意思? (8/10149) 困龙 2012-07-18 2014-07-03 05:04:35 by 困龙
[MS] [已完结]电荷布局分析 (2/4894) 吴娜0328 2014-03-26 2014-07-02 18:14:21 by 西北偏北1092
[MS] [已完结]CASTEP trajactory文件输出为 avi文件 (5/1013) wwgaochao 2011-05-25 2014-07-02 18:03:59 by zhl0373
[MS] [已完结]弹性系数 (0/268) zyf2875 2014-07-02 2014-07-02 17:28:52 by zyf2875
[Vasp&Me ] [已完结]计算DOS时如何选取电子组态,以及为何只选取部分组态? (2/341) chaiyong2013 2014-06-20 2014-07-02 16:45:45 by chaiyong2013
[MS] [已完结]如何用第一性原理计算焓变和熵变? (0/5081) dujunhui 2014-07-02 2014-07-02 16:09:01 by dujunhui
[MS] [已完结]materials-studio 7.0discover模块没有analysis功能 (0/610) a李燚周 2014-07-02 2014-07-02 15:19:25 by a李燚周
[MS] [已完结]MS7.0安装问题 (5/1759) sword1224 2014-06-30 2014-07-02 15:17:03 by sword1224
[Vasp&Me ] [已完结][关贴]菜鸟求助,氢对Fe2O3单胞做掺杂,掺杂前后DOS图解释 (1/704) shiyu_xueshu 2014-06-28 2014-07-02 14:46:12 by shiyu_xueshu
[Vasp&Me ] 【求助完毕】集群上用vasp计算ELF有ELFCAR而没有DOSCAR是啥问题? (15/4010) cenwanglai 2010-12-13 2014-07-02 12:26:17 by future_wl
[其他] [已完结]如何得到PRIMITIVE_AXIS 参数 (0/1475) sbzhjh 2014-07-02 2014-07-02 11:59:00 by sbzhjh
[Vasp&Me ] [已完结]vasp+dfpt算声子性质用phonopy软件处理数据时得到band图真的不忍直视,它怎么了??    ( 1 2 ) (17/3531) happy小海 2014-05-27 2014-07-02 11:56:17 by sbzhjh
[Vasp&Me ] [已完结]MD结果分析--每个原子配位数随时间变化? (1/1347) xiaoboy185 2014-06-30 2014-07-02 11:36:04 by magicmonk
[资源] [已完结]Al-S,V-Pb原子键长 (0/276) hhp102 2014-07-02 2014-07-02 09:35:12 by hhp102
[MS] [已完结]关于晶格常数与原子坐标 (1/2395) shixiuyang 2014-07-01 2014-07-02 08:48:41 by pigrass
[其他] 分子中的各原子所带电荷,能计算出精确值吗?或者实验能测出精确值吗? (3/910) truemantwo 2014-06-28 2014-07-02 07:50:31 by truemantwo
[Vasp&Me ] [已完结]关于 murn.x <inp.m>out.m 执行结果out.m问题!!! (4/1322) 踏行者 2014-01-01 2014-07-02 05:57:47 by 踏行者
[MS] 安装最后的服务器设置,真心不是很懂,有知道的同志帮忙解释一下哈 (3/666) michaelily 2014-06-30 2014-07-02 04:46:36 by michaelily
[Vasp&Me ] [已完结][关贴]大家来帮我看看,实在是没折了,能想到的都试了。。。 (8/1636) lingch1990 2014-06-29 2014-07-01 22:05:19 by KalaShayminS
[MS] MS-ball and stick 软件就死掉 (4/710) soulhunter 2014-06-28 2014-07-01 20:50:44 by soulhunter
[Vasp&Me ] 用matlab脚本绘制vasp中的能带图 (6/4972) byin 2011-05-30 2014-07-01 17:13:38 by 白小纸bql
[Vasp&Me ] [已完结]请教各位大神,bader charge 的计算问题。急~~~    ( 1 2 ) (10/1961) xiaofeifei2 2014-07-01 2014-07-01 17:07:47 by lingch1990
[资源] [已完结]求电子版计算材料学基础! (2/1978) huzi2359 2014-06-25 2014-07-01 16:01:09 by 韩东岳_real
[热点前沿 ] 【求助】石墨烯 空间群 (9/6440) anothermomo 2010-12-13 2014-07-01 13:52:08 by cuicui2397
[Vasp&Me ] [已完结]DOSCAR画态密度    ( 1 2 ) (16/2964) repent03 2011-10-17 2014-07-01 13:14:05 by chengaoyuan
[资源] Properties of graphene a theoretical (29/1440) Manluzhang 2012-09-22 2014-07-01 10:56:55 by ljr03
[MS] [已完结]三氧化二铬怎么切0001面 (0/331) gmm517943651 2014-07-01 2014-07-01 10:53:06 by gmm517943651
[Vasp&Me ] [已完结]准半金属 (0/261) xj20120828 2014-07-01 2014-07-01 10:02:49 by xj20120828
[Vasp&Me ] [已完结]VESTA软件同时显示球棒结构和多面体 (1/3007) 沐水公子 2014-06-30 2014-07-01 00:50:40 by mingtao
[Vasp&Me ] [已完结]二维体系优化 (0/263) 子虚乌有5388 2014-07-01 2014-07-01 00:45:21 by 子虚乌有5388
[QE(Pwsc ] [已完结]pwscf输出文件中没有Fermi能级??? (2/1253) huangpu2009 2014-06-30 2014-06-30 19:36:27 by huangpu2009
[其他] [已完结]不同元素的相同能级 能量高低 (2/1817) fcg1282 2014-06-27 2014-06-30 13:50:13 by fcg1282
[其他] [已完结]求利用第一性原理计算铁电材料的文章 (1/540) interding 2014-06-30 2014-06-30 13:10:46 by 379631818
[MS] [已完结]MS画CO分子球棍模型是C和O之间应该是单键吧! (4/1917) diyiyuanli 2014-06-27 2014-06-30 11:42:14 by diyiyuanli
[Vasp&Me ] [已完结]VASP 单点计算关键词 POTIM=0.5 (3/1979) bianyuan2680 2014-06-27 2014-06-30 09:50:50 by bianyuan2680
[其他] [已完结]大虾们,石墨稀上吸附硫化钼或者硫化钨的课题有谁做过吗 (0/311) cyx779 2014-06-30 2014-06-30 09:12:49 by cyx779
[QE(Pwsc ] [已完结]quantum-espresso 怎么优化石墨烯晶格常数 (5/4569) chuanghua304 2014-06-26 2014-06-30 09:09:00 by chuanghua304
[MS] [已完结]band structure    ( 1 2 ) (14/2095) S07111072 2014-06-25 2014-06-30 08:27:10 by pengmeifa
[Vasp&Me ] [已完结]CONTCAR文件 (6/1841) lgxyz 2013-10-17 2014-06-30 07:47:27 by 对马拉二胡
[Vasp&Me ] [已完结]求 VASP 与MedeA-vasp的优缺点 (7/3018) 小地雷2014 2014-06-05 2014-06-29 21:46:56 by guaiguaizhxd
[热点前沿 ] 当前第一性原理研究的热点有哪些啊?大家来讨论讨论! (6/1249) jymm 2012-11-23 2014-06-29 18:44:25 by jymm
[Vasp&Me ] [已完结]急!请教高手用vasp 优化Ni 团簇遇到的问题~    ( 1 2 ) (12/2332) 小小鑫000 2014-06-21 2014-06-29 17:42:46 by 小小鑫000
[资源] Electronic Structure ,量子固体物理经典 (0/453) swanboiled 2014-06-29 2014-06-29 17:11:42 by swanboiled
[其他] [已完结][关贴]态密度图的有关问题 (1/599) pcczhouwei 2014-06-29 2014-06-29 17:02:09 by liqizuiyang
[MS] 关于态密度分析成键,大家给点意见。    ( 1 2 ) (19/4594) clown9111014 2014-06-10 2014-06-29 09:35:17 by haodong1121
[其他] [已完结]mass motion是什么 (0/689) baomamotuo 2014-06-28 2014-06-28 21:22:42 by baomamotuo
[MS] [已完结]关于计算化学吸附能 (0/661) hhkayhh 2014-06-28 2014-06-28 17:16:07 by hhkayhh
[Vasp&Me ] 【求助成功】如何用VASP计算反铁磁    ( 1 2 ) (14/4977) Prettyswan 2010-06-21 2014-06-28 12:15:00 by zuocuiping
[Vasp&Me ] [已完结]关于berry phase计算极化,压电性质 (3/1514) 阚敏 2013-01-04 2014-06-28 11:07:47 by elliot.cc
[MS] [已完结]求几篇关于提到使用GGA泛函后体积增大的文章! (2/321) 西北偏北1092 2014-06-26 2014-06-28 09:28:55 by 西北偏北1092
[Vasp&Me ] [已完结]关于态密度计算问题,100金币求正解    ( 1 2 ) (14/1354) chiweijie 2014-04-01 2014-06-28 06:57:41 by ip0371
[其他] 非辐射跃迁的概率和能极差之间的关系    ( 1 2 ) (11/2229) 喻儿在线 2014-04-28 2014-06-28 05:55:35 by sqjia
[热点前沿 ] [已完结]石墨烯波矢K在实际编程计算中的使用 (0/324) xhr188 2014-06-27 2014-06-27 23:00:49 by xhr188
[MS] [已完结]未知错误 (1/437) zhyhzbdx 2014-06-14 2014-06-27 19:01:30 by 迎风破浪
[Vasp&Me ] 不需要设磁矩的初始值 (8/2103) ip0371 2014-06-26 2014-06-27 18:49:54 by ffzx
[Vasp&Me ] [已完结]求助:晶体Si(以及掺杂后) 光吸收谱为何与禁带宽度对不上 (2/981) 2007cr 2014-06-25 2014-06-27 12:06:27 by 2007cr
[Vasp&Me ] [已完结]VASP 磁矩计算偏大 该做何调整 (1/690) anatta1 2013-10-29 2014-06-27 12:02:43 by ip0371
[Vasp&Me ] [已完结]NPAR一般用在离子弛豫的时候还是等到静态计算的时候? (6/1055) byin 2011-09-21 2014-06-27 11:55:56 by ip0371
[热点前沿 ] [已完结]一般结构优化SiC和Al的时候,用什么交换关联势啊? (0/454) 最爱久久 2014-06-27 2014-06-27 10:14:57 by 最爱久久
[其他] [已完结][关贴]能带怎么计算 (4/587) cyx779 2014-06-26 2014-06-27 09:10:02 by clown9111014
[MS] [已完结]求助MS60在linux安装完后导入licenses可否有命令的方法?    ( 1 2 3 ) (25/2068) jiewei 2012-11-08 2014-06-27 08:20:15 by 言小乔
[MS] [已完结]which ultrasoft pseudopotential (4/1197) wunianleng 2011-05-09 2014-06-27 06:34:07 by clown9111014
[MS] [已完结]请问如何在不规整的表面进行小分子吸附计算 (0/434) roger0314 2014-06-26 2014-06-26 23:22:18 by roger0314
[MS] [已完结]MS安装后不能计算,出现提示:Failed to connenct to gateway......... (4/745) 杨健yangjian 2014-06-24 2014-06-26 22:28:43 by 杨健yangjian
[Vasp&Me ] [已完结]请问,vasp如何计算某个原子的成键电子数? (0/766) zhlhhc 2014-06-26 2014-06-26 19:12:50 by zhlhhc
[Siesta& ] [已完结]1 (0/265) joyce79928 2014-06-26 2014-06-26 14:41:02 by joyce79928
[Siesta& ] [已完结]1 (0/274) joyce79928 2014-06-26 2014-06-26 13:35:28 by joyce79928
[其他] 不同的EOS拟合出的体变模量和B'一样吗? (4/807) nkhjh 2012-03-13 2014-06-26 12:39:40 by fantouwen
[MS] [已完结][关贴]ms 6.0 for linux 安装问题 求助!!!!!!! (4/1218) c_羿 2014-06-24 2014-06-26 12:29:56 by c_羿
[MS] [已完结]NPT系综的平衡问题    ( 1 2 ) (10/3015) 笑问天 2011-06-27 2014-06-26 12:25:10 by wangyulinup
[Vasp&Me ] [已完结]急求LiNbO3 畸变R3C结构后,各原子的坐标 (4/607) jk射手座 2014-06-09 2014-06-26 10:22:12 by jk射手座
[Vasp&Me ] 【求助】算态密度LORBIT取多少合适 (7/1222) ustbwgs 2010-11-18 2014-06-26 08:37:09 by 四海存鹏
[其他] 【其他】我转正了,感谢虫友们的支持和理解!散金!    ( 1 2 3 4 5 6 .. 10 ) (评阅+2) (94/4628) bingmou 2010-11-05 2014-06-26 08:25:34 by cx352709
[MS] [已完结]关于结构优化时布里渊区路径变更的问题 (2/875) 西北偏北1092 2014-06-23 2014-06-25 23:29:20 by 西北偏北1092
[MS] [已完结]关于MS中键长得问题 (1/766) 西北偏北1092 2014-06-21 2014-06-25 22:52:13 by 西北偏北1092
[其他] 话说今年有没有靠谱的暑期学校啊    ( 1 2 ) (13/1304) wmy8802217 2014-05-03 2014-06-25 16:38:07 by wmy8802217
[Vasp&Me ] [已完结]vasp.5.2安装make ld: cannot find -libmkl_intel    ( 1 2 ) (13/2734) 小韧1 2014-06-23 2014-06-25 16:19:41 by 小韧1
[MS] [已完结]Castep 不能计算钙钛矿极性晶体的声子 (0/585) yangchunrong 2014-06-25 2014-06-25 14:36:55 by yangchunrong
[资源] [已完结]求沈学础《半导体光谱和光学性质》电子书一本 (0/600) heechao 2014-06-25 2014-06-25 14:02:05 by heechao
[热点前沿 ] [已完结]求问Mo和Fe的初始自旋设置    ( 1 2 ) (15/3079) w2056275 2011-10-28 2014-06-25 13:25:58 by aixj775
[Vasp&Me ] [已完结]如何用vasp得到晶体势能在三维空间的分布 (0/686) quby7503 2014-06-25 2014-06-25 11:50:25 by quby7503
[其他] [已完结]VASP 铁的磁性设置    ( 1 2 3 ) (20/4052) 催化剂小常 2014-06-17 2014-06-25 09:00:54 by 催化剂小常
[其他] [已完结]关于能带图 (8/854) xiaochabei0 2014-06-24 2014-06-25 08:57:04 by 苦行客
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