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[热点] 青年基金C终止 cstle 2026-01-27 刚刚
[MS] [已完结]新手的烦恼【怎么在oringin里算禁带宽度?】    ( 1 2 ) (11/2932) liuy1235 2011-06-25 2013-07-09 06:15:03 by wb1988
[Vasp&Me ] [已完结]MS建模 周期性问题 (2/1587) zjucy 2013-07-02 2013-07-08 23:20:05 by franch
[QE(Pwsc ] [已完结]掺杂间隙原子遇到的问题 (4/1957) hanyanli0475 2011-12-22 2013-07-08 17:49:32 by tsglss
[Vasp&Me ] [已完结]关于Fe四个输入文件的编写。 (0/220) 何建明 2013-07-08 2013-07-08 17:00:12 by 何建明
[MS] [已完结]关于质子化程度的问题 (0/1482) 学员ABiCqH 2013-07-08 2013-07-08 16:49:59 by zhaoziyan214
[MS] [已完结]请教,关于Dmol3,如何在优化好的结构中计算能量和频率 (4/2336) leslie306 2013-07-05 2013-07-08 14:49:24 by leslie306
[MS] [已完结]如何建立石墨炔(graphyne)和石墨二炔(graphdiyne)模型呢? (2/4066) gxg2008 2013-07-07 2013-07-08 13:16:19 by Joannaouc
[Vasp&Me ] [已完结]掺杂后的杂质能级问题    ( 1 2 ) (11/3247) 707462558 2013-07-02 2013-07-08 09:53:03 by 707462558
[Vasp&Me ] [已完结]VASP电脑配置 (4/843) rainriver 2013-06-26 2013-07-08 08:49:35 by yl5923
[Vasp&Me ] [已完结]vasp 计算频率 用什么可视化软件看频率震动啊? (1/1209) kobe6777 2013-07-06 2013-07-08 08:45:00 by yl5923
[MS] [已完结]请问Dmol3 中max iterations是管什么用的?谢谢大家了!    ( 1 2 ) (13/2320) liaoren5 2013-03-25 2013-07-08 06:01:16 by liaoren5
[MS] [已完结]在集群上如何算CASTEP 能带、态密度 (9/2510) 656746478 2013-06-25 2013-07-07 20:17:32 by 656746478
[MS] [已完结]MS中晶体的空位建立方法!    ( 1 2 ) (11/3036) anlen0615 2012-05-27 2013-07-07 10:33:21 by djz0924
[MS] [已完结]MS面对停电的问题    ( 1 2 ) (11/1766) 伊点若天 2013-07-04 2013-07-07 09:14:40 by lq6865387
[Vasp&Me ] [已完结]fortran转换CHGCAR出错 (4/1149) chengliping 2012-04-12 2013-07-06 17:36:26 by darkviolet
[Abinit] [已完结]做材料力学性能研究是用vasp好还是ab initio 好啊?!    ( 1 2 3 ) (20/3718) hisap-nano 2011-10-27 2013-07-06 11:09:15 by infrared123
[Siesta& ] [已完结]ATK软件4核是多少钱呀? VASP5.2是多少钱呀?    ( 1 2 ) (10/3616) qnsyhanjiu 2011-10-31 2013-07-06 07:20:24 by sandycug
[Vasp&Me ] [已完结]求助:Vasp安装问题,持续二天未摸到头绪,大虾救命    ( 1 2 ) (12/2224) 甲斐之虎 2013-07-03 2013-07-05 20:43:22 by 甲斐之虎
[MS] [已完结]求助:MS怎样给边界加热源 (0/205) lanyu2004 2013-07-05 2013-07-05 20:17:55 by lanyu2004
[Vasp&Me ] [已完结]单间或者双键能从计算中得到吗?求教 (2/519) lzlgcdc 2013-07-05 2013-07-05 16:20:39 by lzlgcdc
[Vasp&Me ] [已完结]VASP的CI-NEB计算中如何考虑一个反应的heat dissipation (0/317) likai0106 2013-07-05 2013-07-05 15:25:01 by likai0106
[其他] [已完结]想配个台式机算VASP,求各位大侠推荐个配置    ( 1 2 ) (10/2943) qzhost 2012-03-09 2013-07-05 13:27:05 by 刘仕晨
[QE(Pwsc ] [已完结]Ag体内做vc-relax出错,不知怎样改参数? (8/1999) 司马星空 2013-07-01 2013-07-05 10:32:54 by valenhou001
[MS] [已完结]求助关于模型建立的问题 (2/482) 胖哥jlm 2013-07-05 2013-07-05 10:32:20 by xiaohe667788
[MS] [已完结]castep计算密排六方结构弹性常数出现的问题 (1/858) aaa我来嘞 2013-07-05 2013-07-05 10:30:09 by xiaohe667788
[Vasp&Me ] [已完结]能带计算出现second derivative of E(xc) not defined) 怎么解决? (2/670) caesarly 2013-07-01 2013-07-05 08:18:25 by caesarly
[Vasp&Me ] [已完结]所吸附的团簇吸附之后变形变得面目全非是代表什么呀    ( 1 2 ) (15/2060) 707462558 2013-04-17 2013-07-05 07:45:46 by 707462558
[Abinit] [已完结]使用abinit,初装ubuntu时怎么分区? (2/481) charles0116 2013-07-04 2013-07-04 21:42:52 by charles0116
[MS] [已完结]急求:请大侠和侠女帮我看看这个PDOS图    ( 1 2 ) (10/1231) kcy87123777 2013-06-28 2013-07-04 19:45:53 by nlmlms
[MS] [已完结]CASTEP 能带结构图不连续,如何修改? (6/2315) dantor321 2013-07-01 2013-07-04 16:23:59 by 冯晓雪
[QE(Pwsc ] [已完结]在pwscf中,如何给表面吸附体系加电场 (1/1202) voleyes 2013-04-17 2013-07-04 15:26:09 by voleyes
[MS] [已完结]极性表面的表面能怎么计算呢 (9/3334) chaizhm 2011-09-06 2013-07-04 14:51:52 by xiangnanyuzhu
[其他] [已完结]什么是非共线磁序? (0/965) suoling 2013-07-04 2013-07-04 11:34:09 by suoling
[MS] [已完结]请问一下Dmol计算频率理由Difference-Dipole Methods算强度的问题 (1/207) NUPT 2013-07-02 2013-07-04 10:06:01 by NUPT
[MS] [已完结][关贴]求助几篇比较经典的金属表面吸附的文章,每篇文章10金币奉上!谢谢大家 (1/423) differe 2013-06-29 2013-07-04 09:47:58 by differe
[MS] [已完结]castep计算出错 (9/1253) youziyouzi 2013-07-02 2013-07-04 09:02:39 by youziyouzi
[MS] [已完结]material-studio通过布居计算键的电负性 (4/1742) xxjiang 2013-07-02 2013-07-03 20:30:22 by nlmlms
[Vasp&Me ] [已完结]ACF.dat中相同的原子 ATOMIC VOL 却不一样,请大师解答 (3/1388) 广丽杨 2013-06-30 2013-07-03 16:24:50 by 广丽杨
[Vasp&Me ] [已完结]vasp结构优化出现问题:算完一个离子步后就停止    ( 1 2 ) (12/4490) wangjb401 2013-07-02 2013-07-03 16:18:52 by wangjb401
[Vasp&Me ] [已完结]又是一个大问题 费米能级子禁带中代表什么    ( 1 2 ) (17/2411) 707462558 2013-06-02 2013-07-03 13:28:12 by liqizuiyang
[其他] [已完结]求助,采用第一性原理怎么计算固溶体存在的范围,以及结构特性 (3/1115) xxshi 2013-06-30 2013-07-03 12:08:48 by xxshi
[MS] [已完结]求助ICSD数据库中CaS的晶体结构参数 (1/613) 胖哥jlm 2013-07-03 2013-07-03 11:18:20 by ljyang320
[MS] [已完结][请教]关于用MS建立晶体模型的若干问题 (5/2303) leslie306 2013-07-02 2013-07-03 11:14:18 by 伊点若天
[MS] [已完结]层状材料和团簇的建模问题 (0/356) wsm1973a 2013-07-03 2013-07-03 10:48:32 by wsm1973a
[MS] [已完结]无法计算光学性能 (5/804) dantor321 2013-06-29 2013-07-02 18:10:00 by dantor321
[热点前沿 ] [已完结]不知道如何回答评审专家的问题    ( 1 2 ) (16/1994) ljl118 2013-06-24 2013-07-02 17:27:59 by 707462558
[Abinit] [已完结]急!!请教大虾们过渡态优化(即加了TS)和普通优化(不加TS)两者之间有何区别? (0/656) skywyy2011 2013-07-02 2013-07-02 10:23:16 by skywyy2011
[MS] [已完结]能否将自己建立的模型当成元胞形式导入MS (3/539) iodine890404 2013-06-27 2013-07-02 10:16:47 by 375642546
[Siesta& ] [已完结]使用ATK软件怎么看分析态密度?计算TMR出现负值是为什么? (3/794) appleicelp 2013-05-17 2013-07-02 08:41:06 by zhusicong
[Vasp&Me ] [已完结]单层原子态密度VASP计算设置问题 (9/1813) stractor 2013-06-27 2013-07-02 00:13:03 by benzscu
[Vasp&Me ] [已完结]光学计算 (8/917) 贝芷苡 2013-06-29 2013-07-01 20:54:46 by 贝芷苡
[资源] [已完结]3dmax 8.0 (0/323) 于jianbing 2013-07-01 2013-07-01 20:04:24 by 于jianbing
[MS] [已完结]怎样用ms构造armchair扶手型石墨烯 (2/1119) 葶葶孙 2013-07-01 2013-07-01 16:47:03 by 天道and酬勤
[MS] [已完结]MS建模时的rebuild crystal有什么作用??? (4/1697) 磊俊陈 2013-06-28 2013-07-01 15:58:03 by 磊俊陈
[MS] [已完结]关于LDA+U的问题 (0/391) 767550995 2013-07-01 2013-07-01 13:57:56 by 767550995
[Vasp&Me ] [已完结]vasp 计算dos 空带无法正确计算 (1/948) sappler 2013-06-30 2013-06-30 14:14:23 by KalaShayminS
[MS] [已完结]晶体模拟与原子轨道计算问题求助 (1/701) zhgy1988 2013-06-29 2013-06-30 14:12:31 by KalaShayminS
[MS] [已完结]JAC审稿意见的几点求助 (5/747) 416726641 2013-06-29 2013-06-30 13:02:47 by c0308010104
[Abinit] [已完结]求Al3Os和Al5Os晶体数据库信息 (1/427) mutong2011 2013-06-27 2013-06-30 11:06:47 by souledge
[Vasp&Me ] [已完结]如何算载流子的态密度有效质量 (0/1612) wyxhenu 2013-06-29 2013-06-29 21:17:25 by wyxhenu
[MS] [已完结]Materials studio 在用AMD的处理器跑会不会有什么问题呢? (1/1704) szzpanda 2013-06-29 2013-06-29 14:33:43 by souledge
[Wien2k& ] [已完结]分态密度请教 (0/628) 52qing 2013-06-29 2013-06-29 12:45:59 by 52qing
[Vasp&Me ] [已完结][关贴]求助:金属栅/高k介质界面(Pt/HfO2) 电荷密度 (4/1159) hlmemory 2013-06-25 2013-06-29 10:45:29 by hlmemory
[Vasp&Me ] [已完结]计算表面吸附时 计算过的吸附点之间的非对称的点 该如何讨论呢? (1/472) gfunction 2013-06-28 2013-06-29 10:36:46 by Lathander
[热点前沿 ] [已完结]固溶体Mg-Al储氢 (7/855) xxiao288 2013-05-29 2013-06-29 10:21:06 by Lathander
[Siesta& ] [已完结]atk中优化,固定X,Y的作用 (0/652) majiejili 2013-06-28 2013-06-28 20:02:46 by majiejili
[Vasp&Me ] [已完结]求助vasp编译 (0/607) pariah 2013-06-28 2013-06-28 15:10:48 by pariah
[Vasp&Me ] [已完结]材料吸收系数与偏振光的偏振方向X,Y,Z,有相关的文献或者书籍吗???谢谢。 (0/485) huangpu2009 2013-06-28 2013-06-28 09:52:45 by huangpu2009
[MS] [已完结]求问MS的Castep模块中怎么能弄出电子云图片啊,请附上详细步骤,初学者,不太会。 (0/970) i3super 2013-06-28 2013-06-28 08:13:25 by i3super
[MS] [已完结]谁能教教我怎么用MS建立YFeO3模型    ( 1 2 ) (10/905) i3super 2013-05-26 2013-06-28 08:08:54 by i3super
[MS] [已完结]轨道分裂 在帯隙中形成 pseudointermediate band (PIB) (0/224) 月下124 2013-06-27 2013-06-27 19:35:35 by 月下124
[热点前沿 ] [已完结]如何计算densities of states    ( 1 2 ) (10/1186) 大熊6783 2013-06-25 2013-06-27 18:39:50 by 梦@君
[Vasp&Me ] [已完结]关于DOSCAR,画DOS曲线,请教几个问题 (4/787) 点点儿默然 2013-06-07 2013-06-27 16:21:07 by qiaohongbo
[QE(Pwsc ] [已完结]能带k点间距问题    ( 1 2 ) (15/2651) 子虚乌有5388 2013-06-26 2013-06-27 15:41:15 by 子虚乌有5388
[MS] [已完结]MS安装后无法提多核任务,求解 (6/810) niuxiaoqi721 2013-06-24 2013-06-27 11:59:49 by niuxiaoqi721
[MS] [已完结]CASTEP计算态密度图的能级问题    ( 1 2 ) (11/2096) 月只蓝 2012-09-13 2013-06-27 08:33:38 by xiaohe667788
[Vasp&Me ] [已完结]请教一个vasp分子动力学计算的问题 (9/2215) yinhanqing 2013-06-24 2013-06-27 08:22:00 by dota2_
[Vasp&Me ] [已完结]关于VASP计算解释磁性规律的求助·~~~~~求各位大神指导~·~~加急!!!! (1/499) lsy19861013 2013-06-26 2013-06-26 20:32:27 by lsy19861013
[MS] [已完结]碳纤维第一性原理计算 (0/907) zmhaha 2013-06-26 2013-06-26 20:17:04 by zmhaha
[MS] [已完结]能带图 (5/808) yizhiwoniu 2013-06-23 2013-06-26 11:13:38 by yizhiwoniu
[MS] [已完结]Dmol3 overlap population analysis (2/1010) hugoxia 2013-06-25 2013-06-25 19:32:39 by hugoxia
[MS] [已完结]老菜鸟求问2*2原胞构建方法 (0/325) porominix 2013-06-25 2013-06-25 18:06:44 by porominix
[Vasp&Me ] [已完结]稀土元素的f轨道的态密度只是自旋向上有,而自旋先下却没有 (1/765) xuejing141 2013-06-23 2013-06-25 14:18:01 by 西山一
[MS] [已完结]Dmol结构优化 原子为什么跑到晶胞外边了 (0/952) haishuihan 2013-06-25 2013-06-25 10:40:08 by haishuihan
[MS] [已完结]Al-Zn过饱和固溶体模型如何建立? (1/472) hit9106 2013-06-24 2013-06-25 09:15:43 by differe
[MS] [已完结]计算时是否联网会对结果又影响吗 (6/868) youziyouzi 2013-06-23 2013-06-24 22:08:35 by youziyouzi
[Vasp&Me ] [已完结]H的扩散能垒与覆盖度的关系?    ( 1 2 ) (10/1283) lijuanshu 2013-06-22 2013-06-24 21:54:57 by lfhuang
[Vasp&Me ] [已完结]请问具体怎么查看单个原子的磁矩? (1/3483) 阳光的影子 2013-06-24 2013-06-24 19:29:01 by heechao
[MS] [已完结]discover 平衡温度问题 (0/190) lifei2008 2013-06-24 2013-06-24 16:52:00 by lifei2008
[Vasp&Me ] [已完结]建立真空层的问题 (6/1741) will_123 2013-06-21 2013-06-24 11:45:45 by feiafei85
[QE(Pwsc ] [已完结]计算声子时结果出现Error (1/1545) ling0ling 2013-06-23 2013-06-24 10:20:08 by DFPT
[Vasp&Me ] [已完结]能量的三个部分EVD+ECE+ESR (2/239) yqq2008apple 2013-06-19 2013-06-24 10:09:54 by yqq2008apple
[Vasp&Me ] [已完结]晶内及晶界计算 (2/434) yqq2008apple 2013-06-19 2013-06-24 10:09:14 by yqq2008apple
[MS] [已完结]vasp计算出现这样的 can't reach specified precision (8/4167) 暖暖67 2013-06-19 2013-06-24 09:23:56 by 暖暖67
[QE(Pwsc ] [已完结]pwscf算出来的态密度作图,是不是费米能级不在0点,是否需要调整? (4/2219) voleyes 2013-06-18 2013-06-24 09:20:04 by gemucai
[Vasp&Me ] [已完结]SIGMA参数 (4/1078) xuejing141 2013-06-20 2013-06-23 10:32:58 by xuejing141
[Wien2k& ] [已完结]elk进行几何优化 (1/691) 52qing 2013-06-01 2013-06-22 21:05:06 by souledge
[MS] [已完结]由能带图找出带间跃迁 (0/492) slogger 2013-06-22 2013-06-22 17:01:17 by slogger
[MS] [已完结]请问关于建模的一些说法 (1/328) hanpeng972 2013-06-03 2013-06-22 16:32:51 by cenwanglai
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