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[热点] 售SCI文章,我:8O5.5.1.O.54,科目齐全,可+急 ncTVBM6AOJHF 2026-11-05 刚刚
[MS] [已完结]结构优化问题 (3/710) fxh0402 2014-11-18 2014-11-19 08:59:14 by 伊点若天
[Vasp&Me ] [已完结]从OUTCAR的不同K点下的轨道占据看的gap值和DOSCAR不同 (0/781) huangshp 2014-11-19 2014-11-19 07:14:08 by huangshp
[Vasp&Me ] [已完结]P4VASP 的d电子 是dxy dyz dxz dz2 dx2 (1/1744) VASP2010 2014-11-17 2014-11-18 21:38:46 by andy101199
[Vasp&Me ] [已完结]VASP计算 (0/308) a710167418 2014-11-18 2014-11-18 19:28:30 by a710167418
[Vasp&Me ] [已完结]vasp提交作业提示MSG=cannot find user '××××' in password file (0/1102) xiaoboy185 2014-11-18 2014-11-18 18:20:37 by xiaoboy185
[MS] [已完结]不收敛,怎么回事? (1/897) 胡永红 2014-09-12 2014-11-18 15:22:08 by wangyan6930
[Vasp&Me ] [已完结]vasp提交任务 (8/2007) lyl0514 2013-02-28 2014-11-18 13:05:53 by xiaoboy185
[QE(Pwsc ] [已完结]"starting and expected charges differ"有虫友碰到过这个错误吗? (8/3134) liqizuiyang 2014-11-07 2014-11-18 09:50:05 by liqizuiyang
[Vasp&Me ] [已完结]在VASP中的脚本 (4/2703) 沉默言慧 2014-06-26 2014-11-18 07:22:19 by 沉默言慧
[MS] [已完结]研究光电阴极的童鞋们请进,帮小弟个忙!急啊! (1/507) Youmikou000 2014-11-17 2014-11-17 20:31:20 by Youmikou000
[其他] [已完结]gaussum作图问题 (4/1030) cczjkd 2014-11-02 2014-11-17 20:03:22 by cczjkd
[MS] [已完结]有关MS建立模型的问题 (1/1020) C_X_L 2014-11-16 2014-11-17 18:29:20 by ljw4010
[MS] [已完结]二氧化碳的晶胞参数是多少? (1/1928) 至秦helen 2014-11-17 2014-11-17 16:59:58 by hakuna
[Vasp&Me ] [已完结]设置U值 (0/394) nanofang 2014-11-17 2014-11-17 14:11:39 by nanofang
[Vasp&Me ] [已完结]求教关于弹性常数的输出结果 (6/1889) jk射手座 2014-11-15 2014-11-17 10:51:39 by zyl雨田
[Vasp&Me ] [已完结]请问一下,如何分析vasp计算结果中WAVECAR,得知某个带在指定k点的波函数宇称 (2/2800) gloryshine 2014-11-14 2014-11-17 10:36:15 by gloryshine
[Vasp&Me ] [已完结]求大神对比下VASP中DFT-D2 Grimme的色散修正与 vdw-DF 泛函 色散修正,如何选择? (0/2309) Twenty4 2014-11-17 2014-11-17 10:19:05 by Twenty4
[MS] [已完结]怎么计算Na0.6667(Mn0.6Ni0.2C0.2)O2的形成能?这个是P63空间群的 (0/491) 七夜听雪 2014-11-17 2014-11-17 09:15:26 by 七夜听雪
[Vasp&Me ] [已完结]求助关于自旋轨道耦合计算的问题 (0/840) callen123 2014-11-17 2014-11-17 08:50:23 by callen123
[Vasp&Me ] [已完结]计算neb出错,请高手帮忙看看    ( 1 2 3 ) (27/2804) jixiao0526 2012-05-01 2014-11-17 07:30:48 by jixiao0526
[Siesta& ] [已完结]结果与文献不相符,是哪里出问题? (0/726) joyce79928 2014-11-16 2014-11-16 20:19:34 by joyce79928
[Vasp&Me ] [已完结]ENCUT-tag (1/540) swuhaizhilan 2014-11-16 2014-11-16 20:07:28 by swuhaizhilan
[Siesta& ] [已完结]ATK 算transmission spectrum 结果0? (1/692) zhangwq1919 2014-11-14 2014-11-16 16:00:26 by zhangwq1919
[其他] [已完结]xcrysden 在cygwin上安装遇到的问题,求高人帮我看一下。 (0/1429) geqone 2014-11-16 2014-11-16 14:43:37 by geqone
[Vasp&Me ] [已完结]文献中的ELF图,怎么解释 (1/3051) purplesdd 2014-11-15 2014-11-16 08:35:39 by 冰凌sunshine
[Vasp&Me ] [已完结]请问吸附过程的差分电荷怎么做啊?看论坛中的方法做不对啊? (0/833) 309207297 2014-11-15 2014-11-15 17:05:34 by 309207297
[Vasp&Me ] [已完结]沉积概念 (5/715) guobinwang 2014-11-10 2014-11-15 08:46:12 by tsglss
[资源] [已完结]求vasp赝势库 (3/1113) tyn620 2013-03-19 2014-11-15 07:29:10 by 未岸亡灵
[热点前沿 ] [已完结]DFT如何计算半导体功函数?    ( 1 2 ) (11/6057) hw45888792 2012-06-19 2014-11-15 06:07:26 by hw45888792
[MS] [已完结]没有任何错误提示,任务一直处在running状态 (4/1847) bonedriven 2014-11-14 2014-11-15 00:48:37 by bonedriven
[MS] [已完结]怎么用MS建周期性结构? (6/5292) 林达芳 2014-11-13 2014-11-15 00:05:32 by 林达芳
[其他] [已完结]MS无法导出文件,路径里没有汉字,请教大家 (1/408) zhanglb3 2014-10-27 2014-11-14 20:53:41 by zhanglb3
[Vasp&Me ] [已完结]请高手给出加旋轨耦合后OUTCAR及对自旋磁矩,轨道磁矩等相关内容的分析吧 (0/1062) anewtry 2014-11-14 2014-11-14 15:04:48 by anewtry
[Vasp&Me ] [已完结]VASP结构优化求助 (9/2230) 天罡寒星 2014-11-13 2014-11-14 11:42:57 by 天罡寒星
[其他] [已完结]请问如何知道feff的计算有没有收敛? (0/534) ada_ada_2002 2014-11-14 2014-11-14 02:12:01 by ada_ada_2002
[MS] [已完结]求助Materials Studio 软件 (6/1598) liqiangqiang 2014-11-06 2014-11-14 00:11:22 by 郑中山
[Siesta& ] [已完结]siesta 的TranSIESTA Hands-on exercises 文件谁有哦 (0/510) liuyf1110 2014-11-13 2014-11-13 17:32:01 by liuyf1110
[其他] [已完结][关贴]求用diamond画Ti3C2(OH)2结构图的详细步骤 (3/1941) jiajinhpu 2014-04-12 2014-11-13 16:15:05 by zyyhpu
[MS] [已完结]除了用超晶胞,还有别的方法对置换固溶体进行建模么?或者别的软件来实现?    ( 1 2 ) (10/3899) 小小正钛 2011-07-06 2014-11-13 14:32:06 by haimeiye
[MS] [已完结]第一性原理计算吸收系数曲线峰对应的是材料的紫外截至边吗? (7/1573) cugmsn 2014-07-03 2014-11-13 12:29:30 by guet
[MS] [已完结][关贴]在金属晶体里,用ms能不能计算层错能 (0/857) guorui50000 2014-11-13 2014-11-13 11:24:30 by guorui50000
[其他] [已完结]基底结构变化的吸附能计算 (0/599) xiangpitou 2014-11-13 2014-11-13 11:22:44 by xiangpitou
[热点前沿 ] [已完结]求助!!!吸附熵变 (0/2399) 张永超1314 2014-11-13 2014-11-13 10:56:53 by 张永超1314
[Wien2k& ] [已完结]ELK 计算 SrCrO3 报错,求指点 (0/531) chengliu839 2014-11-13 2014-11-13 08:03:15 by chengliu839
[其他] [已完结]请教一下这类随着距离不同 键显示不同颜色的结构是用什么软件做的. (0/463) y1ding 2014-11-12 2014-11-12 20:34:32 by y1ding
[Vasp&Me ] [已完结]50金币求vasp超软赝势pot和pot_GGA (2/457) hee_csu 2014-11-08 2014-11-12 18:19:46 by hee_csu
[Vasp&Me ] [已完结]chgdiff.pl CHGCAR做差 出错,请指教[已经解决] (1/1459) zjucy 2014-10-12 2014-11-12 16:36:42 by shaolin1120
[Vasp&Me ] [已完结]在VASP中如何构建金属配合物 (0/535) 1244464635 2014-11-12 2014-11-12 15:47:55 by 1244464635
[MS] [已完结]交换泛函里边那些gga、pbe等等是什么意思,应该怎么选择 (3/10426) zhangluo1207 2014-10-30 2014-11-12 11:35:12 by huanghuiting
[Vasp&Me ] [已完结]电荷密度差 (4/996) 鹰羽龙 2013-10-20 2014-11-11 15:02:14 by 孙远慧
[MS] [已完结]求助近两年的有关MS的关于二氧化钛吸附的文章 中英文不限 (2/539) 窦锦彪 2014-10-10 2014-11-11 14:46:06 by 窦锦彪
[Vasp&Me ] [已完结]vasp能带计算问题    ( 1 2 ) (15/1703) 2008130252 2014-11-05 2014-11-11 09:22:15 by zyl雨田
[Vasp&Me ] [已完结]计算Al原胞时K点测试问题 (0/451) aminibuck 2014-11-11 2014-11-11 09:09:30 by aminibuck
[其他] [已完结]文献求助 (0/246) 枫寒 2014-11-10 2014-11-10 21:02:42 by 枫寒
[Vasp&Me ] [已完结]原子磁矩、原子分态密度定义 (4/1135) swuhaizhilan 2014-11-09 2014-11-10 20:52:41 by swuhaizhilan
[Siesta& ] [已完结]PDOS of siesta (1/1000) cwzhn 2014-10-23 2014-11-10 20:11:33 by huanghuiting
[MS] [已完结][关贴]关于Material Studio显示相关的属性在Perl脚本中的修改 (2/1911) starry99 2014-10-31 2014-11-10 19:30:05 by starry99
[热点前沿 ] [已完结]关于扩散能垒的问题 (0/1855) stone1979 2014-11-10 2014-11-10 17:16:28 by stone1979
[MS] [已完结]优化晶胞 (5/1817) fxh0402 2014-11-08 2014-11-10 17:00:03 by 卡开发发
[MS] [已完结]关于表面弛豫的问题    ( 1 2 ) (10/4623) shixiuyang 2014-03-02 2014-11-10 15:10:10 by jpchou
[Vasp&Me ] [已完结]vasp5.2如何计算DOS和band structure?    ( 1 2 ) (10/4425) xiaobo1314 2013-04-02 2014-11-10 14:25:54 by snow0530
[MS] [已完结]使用MS中的castep导出模型的晶格及原子坐标时,晶格坐标总是负值,怎么处理呢?    ( 1 2 ) (12/2074) 199jiajia 2014-11-07 2014-11-10 12:42:47 by navolo
[MS] [已完结]金属氢化物表面掺杂 (2/574) kdyzfph 2014-11-08 2014-11-10 12:42:24 by kdyzfph
[Vasp&Me ] [已完结]calypso软件的结果分析 cak.py命令 (1/2683) xiaofeiyu0 2014-11-10 2014-11-10 11:43:56 by fzx2008
[MS] [已完结]如何调节选中时的颜色 (0/364) 鳌拜boss 2014-11-10 2014-11-10 09:56:27 by 鳌拜boss
[MS] [已完结]MS倒格子基矢量修改? (2/1717) sss3012 2014-11-09 2014-11-10 05:26:44 by 盲武士
[Vasp&Me ] [已完结]vasp可以计算激子效应吗    ( 1 2 ) (11/3894) 199jiajia 2014-10-21 2014-11-09 10:12:03 by 199jiajia
[MS] [已完结]vasp初学者请教,如何分析键角呢??? (2/1301) 甲斐之虎 2014-11-07 2014-11-08 07:53:07 by 甲斐之虎
[Vasp&Me ] [已完结]急求有关MedeA的实例教程!!! (0/472) lei234 2014-11-07 2014-11-07 20:05:17 by lei234
[热点前沿 ] [已完结]键长和分态密度的关系 (1/538) dany123dany 2014-11-07 2014-11-07 19:32:34 by dany123dany
[MS] [已完结]Dmol3计算Fukui指数的问题 (3/1979) 夏陌86℃ 2014-11-06 2014-11-07 19:15:50 by 夏陌86℃
[Vasp&Me ] [已完结]第一性稀土氧化物界面计算 (1/557) will_123 2014-11-06 2014-11-07 15:27:50 by ljw4010
[QE(Pwsc ] [已完结]qe 5.1 安裝出錯問題 (0/1149) d98222003 2014-11-07 2014-11-07 13:38:57 by d98222003
[MS] [已完结]如何將聲子譜以g(w)涵式?肀硎� (0/333) ilovepocket2 2014-11-07 2014-11-07 11:01:10 by ilovepocket2
[Vasp&Me ] [已完结]VASP计算声子谱求助 (3/1374) 对马拉二胡 2014-06-19 2014-11-07 06:33:39 by 对马拉二胡
[Vasp&Me ] [已完结]求vasp计算化学位移算例 (0/1037) yishixiaosa 2014-11-06 2014-11-06 21:23:26 by yishixiaosa
[MS] [已完结]MS中如何读取过渡态? (4/1519) didadida321 2014-11-06 2014-11-06 15:30:17 by didadida321
[其他] [已完结]Overlap population density-of-states是什么意思? (0/1802) cczjkd 2014-11-06 2014-11-06 14:33:04 by cczjkd
[其他] [已完结]水解过程 (0/514) hechaoni 2014-11-06 2014-11-06 10:14:11 by hechaoni
[热点前沿 ] [已完结]Damped 方法做杂化泛函计算得到的每个k点能带的顺序会乱七八糟?? (0/1436) rhinezju 2014-11-06 2014-11-06 09:20:52 by rhinezju
[MS] [已完结]空位处原有原子的势能求解? (0/395) fht0726 2014-11-06 2014-11-06 09:18:54 by fht0726
[热点前沿 ] [已完结]wannier90里面WF的顺序是怎么定的? (1/1992) pangrui1985 2014-11-05 2014-11-06 05:26:11 by iamikaruk
[Vasp&Me ] [已完结]vasp 计算掺杂后 晶型改变 请问怎样确定新的晶型 (0/375) anatta1 2014-11-05 2014-11-05 16:18:05 by anatta1
[Vasp&Me ] [已完结]并行VASP.5.lib出现个问题 (3/1498) huanxiaobai 2014-11-03 2014-11-05 15:13:51 by haizhiwuyu
[Vasp&Me ] [已完结]计算石墨烯能带和态密度有问题    ( 1 2 ) (评阅+1) (17/5689) 紫海心蝶 2014-04-21 2014-11-05 14:19:58 by future_wl
[MS] [已完结]CASTEP计算红外,-OH的伸缩振动峰(3700-3100cm-1)为什么没有? (4/1685) lijiao_112 2014-10-25 2014-11-05 14:19:22 by KalaShayminS
[MS] [已完结]CASTEP几何优化,进行了analysis的带结构和态密度分析,那么我应从哪获得结论信息??    ( 1 2 ) (13/4154) lq6865387 2012-03-07 2014-11-05 14:05:26 by zhaobozhou
[Vasp&Me ] [已完结]VASP报错:VERY BAD NEWS! (5/2747) shenjinni 2011-09-14 2014-11-05 12:39:13 by ls0061
[MS] [已完结]ms中弹性常数是如何计算的(e1 e2 e3...) (2/1810) lq6865387 2013-07-24 2014-11-05 11:45:05 by tsglss
[QE(Pwsc ] [已完结]pwscf做半导体晶胞结构优化 (0/1897) 茶味果冻 2014-11-05 2014-11-05 11:20:43 by 茶味果冻
[MS] [已完结]Ti表面建模 (0/497) linchongzhi 2014-11-05 2014-11-05 10:57:26 by linchongzhi
[Vasp&Me ] [已完结]请问富勒烯分子到它的聚合物晶体能用NEB计算吗? (6/1062) 对马拉二胡 2014-11-04 2014-11-05 10:29:28 by 对马拉二胡
[MS] [已完结]MS中的复制粘贴问题 (7/2215) good---apple 2012-04-17 2014-11-05 08:10:38 by lanlinger13
[Vasp&Me ] [已完结]vaspview 不能打开文件    ( 1 2 ) (16/2025) sxjsn1 2011-04-19 2014-11-05 06:15:44 by 309207297
[Vasp&Me ] [已完结]VASP提交作业的机制 (1/1026) w3863719 2014-11-04 2014-11-04 21:00:17 by Vaucanson
[热点前沿 ] [已完结]同样体系vasp与castep计算中为什么能量相差这么多? (1/1418) meiwei1988 2014-11-04 2014-11-04 19:44:32 by KalaShayminS
[MS] [已完结]如何说明所建界面模型的可信度?    ( 1 2 3 ) (20/2419) yangguxy 2012-09-24 2014-11-04 17:37:45 by junhuisun
[MS] [已完结][关贴]求翻译 (0/253) guorui50000 2014-11-04 2014-11-04 17:28:14 by guorui50000
[Vasp&Me ] [已完结]vesta 读取vasp CHGCAR 的单位 (7/4631) 江山2010 2012-03-04 2014-11-04 15:41:30 by cahndengbin
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