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[热点] 售SCI一区T0P文章,我:8.O.55.1.O.54,科目齐全,可+急 ELBZ6WwEaRj6 2026-11-06 刚刚
[Vasp&Me ] [已完结]求最全最新vasp的pseudopotential的完整包, (0/1324) felixtian 2014-07-09 2014-07-09 00:47:39 by felixtian
[版务] 2014年6月值日报道贴 (评阅+10) (7/820) liliangfang 2014-06-02 2014-07-08 22:06:06 by franch
[MS] [已完结]程序运行时出现 (0/633) 十年磨练 2014-07-08 2014-07-08 21:05:11 by 十年磨练
[MS] [已完结]如何用态密度图看带隙 (4/3904) shixiuyang 2014-07-06 2014-07-08 18:59:24 by wmy8802217
[MS] 只在z轴方向优化原子坐标 (0/768) lx123ppp 2014-07-08 2014-07-08 17:06:36 by lx123ppp
[MS] 【求助成功】怎样用MS建立C60的晶体 (9/3320) humeng0811 2010-12-22 2014-07-08 16:38:58 by humeng0811
[MS] [已完结]惨杂晶体,可以帮建一下模吗? (2/858) 大堂9999 2013-04-28 2014-07-08 14:03:34 by danniechen
[MS] [已完结]非晶态淬火建模求助!! (8/2866) nihao000 2011-04-19 2014-07-08 13:05:13 by wdwhsfy
[Vasp&Me ] [已完结]vasp计算能带,刚开始就服务器就卡了    ( 1 2 3 ) (20/5769) fly_elephan 2012-03-06 2014-07-08 12:41:28 by snow0804
[Siesta& ] [已完结]请教关于金属半导体接触欧姆接触 (0/1017) njuxyh 2014-07-08 2014-07-08 11:06:52 by njuxyh
[MS] [已完结]求materials-studio 6.0软件及license, 7.0安装不了 (3/2624) jj837834 2014-07-07 2014-07-08 00:29:55 by ll9999
[Vasp&Me ] [已完结]如何设置SX-LDA参数 (2/682) 灯塔守望者 2011-11-29 2014-07-07 23:45:43 by 西风瘦马1912
[Vasp&Me ] [已完结]单层二硫化钼的布里渊区高对称点kpoints文件怎么写~新手 (4/1784) 白小纸bql 2014-05-28 2014-07-07 23:40:11 by 白小纸bql
[Vasp&Me ] [已完结]求助,文献中的图是利用什么数据 画出来的(第一性原理计算软件) (4/1320) 死神冥舞 2014-07-04 2014-07-07 23:00:07 by 飞行鸟
[MS] [已完结]CASTEP收敛准则怎么确定的,优化晶胞结果对计算结果影响如何? (0/1017) yunfei0350 2014-07-07 2014-07-07 21:59:24 by yunfei0350
[MS] 新手求教,求MS第一性原理计算的各种formation energy 是怎么算出来的 (3/1206) soulhunter 2014-07-04 2014-07-07 21:25:50 by djz0924
[其他] [已完结]AgPO3 (0/1190) hechaoni 2014-07-07 2014-07-07 17:25:00 by hechaoni
[其他] [已完结]gnuplot 拟合曲线系数 (5/3233) weixp2008 2012-08-30 2014-07-07 17:07:03 by hchl0603
[热点前沿 ] 有计算Franck-Condon因子的来交流一下吧 (0/646) zhangyujin 2014-07-07 2014-07-07 16:56:25 by zhangyujin
[Vasp&Me ] [已完结]用VASP计算得到单掺杂和双掺杂的形成能可以比较稳定性么? (1/1626) caesarly 2014-06-19 2014-07-07 16:06:31 by 张包包有点累
[热点前沿 ] 【分享】推荐一个计算反应速率的通用小程序    ( 1 2 ) (+0.25) (评阅+5) (10/3064) lfhuang 2010-12-05 2014-07-07 15:41:39 by fatcupid
[其他] [已完结]snse功函数 (1/757) 微醉的晨光 2014-07-05 2014-07-07 14:46:12 by 微醉的晨光
[MS] [已完结]Pt nanoclusters (2/355) ygong2013 2014-07-03 2014-07-07 09:14:29 by ygong2013
[Vasp&Me ] [已完结]由磁矩如何确定孤对电子数? (0/1589) luolijin 2014-07-06 2014-07-06 20:31:10 by luolijin
[MS] [已完结]关于dmol3进行过渡态搜索中的energy of barrier    ( 1 2 ) (12/3273) amition 2012-01-04 2014-07-06 20:30:39 by 金柱
[MS] 【求助】脱附能计算问题 (8/3357) lemor_2008 2010-12-01 2014-07-06 16:31:14 by lfhuang
[Wien2k& ] [已完结]wien2k并行计算错误 (2/1082) tongji888 2012-09-17 2014-07-06 11:20:30 by ljw4010
[热点前沿 ] 大家一起来探讨多层模型的构建吧 (0/357) wuyi101010 2014-07-05 2014-07-05 21:14:52 by wuyi101010
[Vasp&Me ] [已完结][关贴]sum_dos脚本解析 (1/952) 飞翔…… 2014-07-05 2014-07-05 20:50:00 by y1ding
[MS] [已完结]线性电荷图 (2/498) Tynosha 2014-07-02 2014-07-05 19:41:03 by Tynosha
[MS] 【分享】用第一性原理做电池的进来看看,很简单的自己动手制作电池。    ( 1 2 ) (评阅+2) (11/1760) guolianshun 2011-01-05 2014-07-05 18:35:21 by wuyi101010
[Abinit] [已完结]v_sim 安装 (5/4328) hisap-nano 2011-11-19 2014-07-05 14:08:07 by zyl雨田
[Vasp&Me ] [已完结]IBRION=2计算得到OSZICAR中无trialstep信息 (0/1626) yuanmie 2014-07-05 2014-07-05 13:28:01 by yuanmie
[其他] mutiwfn 和 gamess 的 几个问题 (6/1172) sunrongwei 2014-07-01 2014-07-04 19:35:50 by shangshui123
[QE(Pwsc ] [已完结]请问大家有用Pwscf做过NEB的么?cineb是不是非常慢? (0/961) ldxdwn 2014-07-04 2014-07-04 18:42:40 by ldxdwn
[QE(Pwsc ] 氧分子的能量如何使用DFT计算    ( 1 2 3 ) (24/6059) cjxxjc729 2014-04-28 2014-07-04 18:15:45 by cjxxjc729
[MS] 【求助】CASTEP赝势如何设置成LSDA (8/3439) btvipvip 2010-09-22 2014-07-04 18:13:41 by 胜帅
[Vasp&Me ] [已完结][关贴]求助:用VASP可以模拟STM图像相关问题 (0/458) 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? (2/444) 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 (1/2236) alexwpch 2014-07-03 2014-07-04 11:56:53 by c25968
[MS] [已完结]无机玻璃建模问题 (4/1427) wdwhsfy 2014-07-01 2014-07-04 11:55:43 by wdwhsfy
[MS] 【求助】比热容 (2/593) newton3915 2010-05-25 2014-07-03 20:06:07 by kuner
[MS] 【求助】heat capacity (3/1006) newton3915 2010-05-26 2014-07-03 20:05:42 by kuner
[MS] [已完结]热容单位转化? (3/809) 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 (1/1953) 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 (2/911) 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 (2/661) 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) (29/4786) 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 ) (189/5828) 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 (0/475) 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 (0/1102) 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 (4/2086) 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 (1/582) 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? (8/10975) 困龙 2012-07-18 2014-07-03 05:04:35 by 困龙
[MS] [已完结]电荷布局分析 (2/5201) 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 (5/1419) wwgaochao 2011-05-25 2014-07-02 18:03:59 by zhl0373
[MS] [已完结]弹性系数 (0/318) 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? (2/436) 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? (0/5254) 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 (0/671) 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 (5/2068) 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 (1/775) 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? (15/4946) 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 (0/1532) 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 ) (17/4286) 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? (1/1434) 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 (0/335) 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 (1/2523) 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? (3/1124) 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!!! (4/1653) 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 (3/825) 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。。。 (8/2073) lingch1990 2014-06-29 2014-07-01 22:05:19 by KalaShayminS
[MS] MS-ball and stick 软件就死掉 (4/808) 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 (6/5615) 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 ) (10/2524) 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! (2/2161) 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 (9/6950) anothermomo 2010-12-13 2014-07-01 13:52:08 by cuicui2397
[Vasp&Me ] [已完结]DOSCAR画态密度    ( 1 2 ) (16/3626) repent03 2011-10-17 2014-07-01 13:14:05 by chengaoyuan
[资源] Properties of graphene a theoretical (29/1684) 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 (0/434) gmm517943651 2014-07-01 2014-07-01 10:53:06 by gmm517943651
[Vasp&Me ] [已完结]准半金属 (0/311) 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 (1/3125) 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 (0/315) 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??? (2/1497) 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 (2/1910) 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 (1/645) 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! (4/2119) 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 (3/2264) 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 (0/361) 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 (5/4864) chuanghua304 2014-06-26 2014-06-30 09:09:00 by chuanghua304
[MS] [已完结]band structure    ( 1 2 ) (14/2498) S07111072 2014-06-25 2014-06-30 08:27:10 by pengmeifa
[Vasp&Me ] [已完结]CONTCAR文件 (6/2013) 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 (7/3378) 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! (6/1486) 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 ) (12/2932) 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 (0/516) 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 (1/677) 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 ) (19/5403) clown9111014 2014-06-10 2014-06-29 09:35:17 by haodong1121
[其他] [已完结]mass motion是什么 (0/735) baomamotuo 2014-06-28 2014-06-28 21:22:42 by baomamotuo
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