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[热点] 售SCI一区T0P文章,我:8O.55.1.O.5.4,科目齐全,可+急 ncTVBM6AOJHF 2026-11-06 刚刚
[MS] [已完结]最近在学习分子动力学模拟,不知道castep跑分子动力学效果如何呢?    ( 1 2 ) (12/4317) purplesdd 2014-04-26 2014-04-28 15:13:13 by purplesdd
[MS] [已完结]cleave suface求助。 (7/1262) fyzhuhui 2014-04-27 2014-04-28 14:12:22 by fyzhuhui
[MS] [已完结]CASTEP建模问题(与Findit显示模型不匹配) (2/745) Tonisam 2014-04-27 2014-04-28 10:24:08 by 益达木糖醇
[热点前沿 ] [已完结]晶体属于空间群174 P-6的化合物有哪些? (5/839) 迎风破浪 2014-04-27 2014-04-28 09:58:34 by 迎风破浪
[MS] [已完结]请问出现如下提示需要做怎样的修改,怎么修改,谢谢 (3/898) Cherike 2014-04-18 2014-04-28 09:44:23 by manoozoro
[Siesta& ] 【求助】求助mulliken布局文章【完结】    ( 1 2 ) (16/2998) zhangguangping 2010-04-19 2014-04-28 06:24:22 by paopaotu326
[MS] 看了篇文献,看不懂啊 (0/190) lx123ppp 2014-04-27 2014-04-27 21:27:18 by lx123ppp
[MS] [已完结]Dmol3 做分子动力学模拟报错 (1/1682) vasp001 2014-04-27 2014-04-27 20:58:28 by mywai520
[MS] [已完结]Dmol3 做分子动力学模拟报错 (1/1539) vasp001 2014-04-27 2014-04-27 17:03:42 by 焦卫红
[Vasp&Me ] [已完结]计算phonopy 提示没安装python-lxml    ( 1 2 ) (14/1972) 小木虫于 2014-04-20 2014-04-27 16:58:08 by 小木虫于
[MS] [已完结]掺杂Ni的ZnO (3/614) 小二丫 2014-04-27 2014-04-27 15:48:48 by 小二丫
[热点前沿 ] [已完结]我是选择VASP还是Dmol3软件? (2/2329) dongabcde 2014-04-27 2014-04-27 15:21:01 by 卡开发发
[Abinit] [已完结]关于ABINIT计算四方结构弹性常数不收敛的问题 (5/2263) yy08 2011-07-21 2014-04-27 05:59:12 by gswylq
[MS] [已完结]收敛性测试能否用小体系表示大体系? (1/484) 浔荆 2014-04-26 2014-04-26 23:44:01 by mywai520
[QE(Pwsc ] Pwscf的set_dft_value (1)?? (0/365) daofengwalan 2014-04-26 2014-04-26 22:24:58 by daofengwalan
[Abinit] [已完结]50个金币求K的LDA Troullier-Martins Abinit的赝势 (0/951) gswylq 2014-04-26 2014-04-26 20:55:17 by gswylq
[Vasp&Me ] 请各位看看内存用量正不正常 (2/643) yangyuqi 2014-04-23 2014-04-26 17:36:10 by hakuna
[Vasp&Me ] VASP利用分子动力学优化基态结构 (1/1230) damao4361556 2014-04-26 2014-04-26 17:30:13 by hakuna
[MS] [已完结]怎么利用Materials Studio判断晶胞属于哪个晶系??? (2/1572) 827260864 2014-04-25 2014-04-26 16:48:14 by 益达木糖醇
[Vasp&Me ] [已完结]超胞,k点2x2x2,算dos的时候ISMEAR怎么选择? (6/2488) busstop 2014-04-23 2014-04-26 11:03:24 by jiewei
[Vasp&Me ] [已完结]vasp表面和吸附分子的结构分别优化后,如何将它们放到一起    ( 1 2 ) (11/4898) dingniu2 2013-06-11 2014-04-26 06:29:04 by 零下1℃
[其他] [已完结]gaussian 09 计算NBO出错 (1/932) yex102350419 2014-04-24 2014-04-25 23:11:50 by mywai520
[MS] [已完结]使用dmol计算表面,加入分子后,下层的底层原子消失 (1/614) frankdove 2014-04-25 2014-04-25 21:48:05 by mywai520
[MS] [已完结]成键态和反键态 (1/4323) dreamdlh 2014-04-25 2014-04-25 21:44:30 by mywai520
[Vasp&Me ] [已完结]VESTA电荷密度分布图 (2/2271) 问天麦饼 2014-04-24 2014-04-25 21:12:31 by 问天麦饼
[Vasp&Me ] [已完结]VASP静态自洽 一步就结束了 急求帮助~!    ( 1 2 ) (12/3750) honeyiclover 2011-11-03 2014-04-25 21:08:27 by mywai520
[Vasp&Me ] vasp做分子动力学 (7/1817) anewtry 2014-04-25 2014-04-25 20:49:48 by sjmr1221
[Vasp&Me ] [已完结]VASP计算TiO2能带竟然没有带隙 (3/1930) bshliu 2013-10-31 2014-04-25 19:18:28 by mywai520
[Vasp&Me ] [已完结]专业概念及计算方法求助 (5/970) chiweijie 2014-04-24 2014-04-25 18:31:35 by mywai520
[Vasp&Me ] [已完结]VASP算加U自洽时计算遇到问题 (5/1138) Alice_0309 2014-04-25 2014-04-25 18:11:28 by Alice_0309
[热点前沿 ] STM中的表面等离激元模式与什么因素有关 (0/271) zhangyujin 2014-04-25 2014-04-25 17:58:07 by zhangyujin
[MS] forcite的nvt弛豫到底是oK弛豫还是在需要模拟的温度下进行弛豫? (5/1087) ansysabaqus 2014-04-25 2014-04-25 17:00:00 by 怕哦哦哦
[Abinit] [已完结]【求助成功】存储空间不足? (2/751) lufly89 2012-02-20 2014-04-25 16:54:14 by mywai520
[热点前沿 ] [已完结]求助关于紧束缚(TB)计算过程中得到的能带有部分平带 (5/1409) duxiu727 2013-05-05 2014-04-25 16:43:48 by sujie0105
[Vasp&Me ] [已完结]表面体系的结构优化    ( 1 2 ) (12/4714) 葵cc_ 2014-04-04 2014-04-25 15:23:46 by sungjen
[Vasp&Me ] [已完结]关于vasp计算表面能中的Ebulk (7/3209) 冷小漠 2012-10-15 2014-04-25 14:13:48 by sungjen
[Vasp&Me ] [已完结]跪求诸位师哥师姐教师教授们的帮助!!!! (6/1002) 343835340 2014-04-25 2014-04-25 13:27:34 by mywai520
[MS] [已完结]castep关于能量收敛测试    ( 1 2 ) (13/2840) cholmon 2014-04-22 2014-04-25 13:17:44 by cholmon
[Vasp&Me ] [已完结]求助怎么画自旋密度分布图,及具体步骤?    ( 1 2 ) (10/6756) 巨蟹水蜜桃 2014-04-21 2014-04-25 12:27:21 by pangrui1985
[热点前沿 ] 推荐一个和第一性原理有关的学术会议--新兴电子材料和器件物理国际学术研讨会    ( 1 2 3 4 5 6 .. 12 ) (579/15094) identation 2014-04-19 2014-04-25 12:11:57 by A海之韵
[MS] [已完结]forcite模块里为什么restart,有时候能选择初始速度current,有时候只能默认random呢 (2/467) ansysabaqus 2014-04-25 2014-04-25 11:44:36 by ansysabaqus
[Vasp&Me ] [已完结]模型中有三种原子,有两种的个数都上百个,请问如何画出 每一种 原子的态密度图呢 (8/2005) 踏行者 2014-04-24 2014-04-25 11:00:26 by 踏行者
[MS] [已完结]indirect band dap 和 direct gap 怎么理解?谢谢 (9/2091) jingjing1023 2014-04-21 2014-04-25 10:13:55 by jingjing1023
[热点前沿 ] 做第一性原理计算的有福了-第一届 CALYPSO 研讨会    ( 1 2 3 4 5 6 .. 7 ) (346/12973) gavinliu7390 2013-03-12 2014-04-25 07:05:18 by gavinliu7390
[Vasp&Me ] [已完结]杂化泛函计算问题 (4/1194) wqg1806 2014-03-14 2014-04-25 02:22:34 by wqg1806
[MS] [已完结]四核八线程,超线程已经关了,在run的时候还是提醒有八个核心怎么办? (3/1434) ansysabaqus 2014-04-23 2014-04-24 23:59:26 by 晓默
[QE(Pwsc ] [已完结]请教一个最低能量的问题    ( 1 2 ) (16/1819) padian 2014-04-23 2014-04-24 22:01:19 by padian
[MS] 【求助】构建周期性非晶态单元 (3/578) elics 2011-04-07 2014-04-24 18:26:46 by 牛排小黑娇
[MS] forcite模块模拟氢气往TC4里扩散能得到什么?除了扩散系数 (0/370) ansysabaqus 2014-04-24 2014-04-24 17:32:58 by ansysabaqus
[Vasp&Me ] [已完结]最新版的vasp说明书 (2/1215) anewtry 2014-04-23 2014-04-24 14:36:07 by 甲斐之虎
[资源] [已完结]求13版wien2k,谢谢! (1/582) hhp102 2014-04-24 2014-04-24 14:23:18 by 大笨熊38
[MS] [已完结]自旋极化和LDA+U的U值应该在计算的什么阶段来设置 新手请指教 (7/2751) yangyangwlhx 2013-11-13 2014-04-24 14:22:55 by yangyangwlhx
[Vasp&Me ] [已完结]【求助】请问如何用P4VASP在LINUX系统下画能带图,或者导出数据 (5/3234) hohoo居 2013-04-11 2014-04-24 13:28:24 by 零下1℃
[Vasp&Me ] [已完结]用vasp5.2版本计算bader charge的高手进来! (4/1974) 小小鑫000 2014-04-23 2014-04-24 10:36:59 by mywai520
[热点前沿 ] 形成能与结合能哪个更有说服力    ( 1 2 3 ) (21/3540) 薛金祥 2011-06-03 2014-04-24 09:40:39 by chenp1234567
[Vasp&Me ] P4VASP (4/969) zhangfan2192 2012-07-20 2014-04-24 06:57:14 by phdping
[Vasp&Me ] [已完结]CHGCAR的文件含义 (7/5033) 问天麦饼 2014-04-22 2014-04-24 06:33:23 by jpchou
[Vasp&Me ] [已完结]请教一个关于能带图的问题 (5/1409) lingch1990 2014-04-23 2014-04-24 06:21:04 by jpchou
[Vasp&Me ] [已完结]vasp自洽计算错误forrtl: severe (174): SIGSEGV, segmentation fault occurred (2/5267) 黄河honour 2013-12-02 2014-04-24 05:35:52 by mywai520
[其他] [已完结]可能要去美帝从事IGCC方面的研究,有几个问题求教!    ( 1 2 ) (13/2284) wanyshenger 2014-03-25 2014-04-23 21:43:14 by wanyshenger
[Abinit] [已完结]abinit里合金模型如何建立 (2/773) 灿烂的幸福 2014-04-23 2014-04-23 20:35:35 by 灿烂的幸福
[MS] [已完结]用CASTEP计算态密度无法收敛,求方法!!!! (7/2462) niuxiaoqi721 2014-04-21 2014-04-23 19:32:10 by lq6865387
[Abinit] [已完结]abinit 建模无解~~~ 求助!!    ( 1 2 ) (16/2474) 大果子2010 2011-09-11 2014-04-23 19:23:06 by 灿烂的幸福
[MS] [已完结]优化后晶格常数变化很大原因    ( 1 2 ) (10/3978) shixiuyang 2014-04-17 2014-04-23 17:37:25 by mywai520
[Vasp&Me ] 【求助】关于电荷密度图 (17/3760) kmw.8668 2010-11-30 2014-04-23 12:28:11 by goodchildren
[MS] [已完结]关于MS7中构建电极的问题看法 (3/899) 348666588 2014-04-23 2014-04-23 12:09:55 by mywai520
[热点前沿 ] [已完结]反应机理的过渡态搜索 (5/1169) dongabcde 2014-04-03 2014-04-23 10:40:35 by 王凯0370
[其他] [已完结]求助用过深圳超算中心的虫友,网页登录后没有启动按钮,不能正常运行插件怎么回事? (7/2813) wangjl712 2014-04-21 2014-04-23 10:13:25 by wangjl712
[热点前沿 ] [已完结]关于CASTEP模块计算结果 (6/2348) dongabcde 2014-04-17 2014-04-23 09:52:30 by dongabcde
[Vasp&Me ] 【求助成功】从原胞到表面吸附结构,一套完整的计算,怎么规划优化?    ( 1 2 ) (评阅+2) (12/3077) cenwanglai 2010-05-23 2014-04-23 07:12:08 by sungjen
[MS] Materials Studio 奖学金计划!!! (2/1189) 创腾科技 2014-04-22 2014-04-23 00:15:29 by mywai520
[Vasp&Me ] [已完结]关于自旋轨道耦合能量最低方向的判断。 (5/1971) yuexiaoy1981 2014-04-22 2014-04-22 23:02:01 by mywai520
[MS] [已完结]MS中合金模型能做到无序掺杂吗 (2/665) sheep916628 2014-04-19 2014-04-22 21:41:22 by sheep916628
[MS] [已完结]石墨烯的计算 (2/636) winxuan 2014-04-21 2014-04-22 21:07:26 by winxuan
[MS] [已完结]吸附公式求助 (3/762) 王凯0370 2014-01-14 2014-04-22 20:12:05 by 卡开发发
[MS] [已完结]MS中用dmol3计算时各项参数的设置 (2/837) 西门yi夏 2013-03-18 2014-04-22 19:37:07 by ms宝宝
[其他] [已完结]transiesta无法读出数值,怎么回事 (4/1371) lisi2007 2014-04-22 2014-04-22 16:57:16 by lisi2007
[MS] [已完结]关于计算时间问题 (6/1574) shixiuyang 2014-04-18 2014-04-22 16:43:40 by 零下1℃
[Vasp&Me ] [已完结]求lev00软件包及安装手册    ( 1 2 ) (18/3662) CXC_小草 2011-11-07 2014-04-22 16:01:15 by 问天麦饼
[Vasp&Me ] 【求助】求助差分电荷密度的脚本! (45/7314) haowenping 2011-04-13 2014-04-22 15:51:25 by 问天麦饼
[Vasp&Me ] [已完结]vasp中加范德华力的问题 (1/2283) 阳光的影子 2014-04-22 2014-04-22 15:29:47 by pangrui1985
[Siesta& ] 【求助】tbtrans无法并行计算 (3/1145) freewain 2010-09-25 2014-04-22 13:52:41 by lisi2007
[MS] 【求助】纳米线MS建模    ( 1 2 3 ) (20/3937) shucuicui 2010-04-22 2014-04-22 13:31:23 by yangjian911x
[MS] [已完结]求助Co3Si的晶体结构模型!!! (4/1541) 1306256567 2014-03-10 2014-04-22 10:46:53 by 1306256567
[MS] [已完结]求助:MS模拟磁性,关于加U的问题    ( 1 2 ) (13/2572) bobo1212 2014-03-26 2014-04-22 07:51:02 by mywai520
[Siesta& ] [已完结]关于transiesta的问题 (3/1235) juemiaohaoti 2013-05-21 2014-04-22 07:45:15 by lisi2007
[MS] [已完结]悬挂键加氢钝化 (9/4844) 狗狗529 2012-06-11 2014-04-22 05:28:17 by wuli8
[MS] [已完结]请教第一性原理计算弹性模量的一些基础问题 (1/1872) 默默3283 2014-04-21 2014-04-22 00:40:49 by mywai520
[Vasp&Me ] [已完结]用H去钝化悬挂键 (1/806) tablesos 2014-04-21 2014-04-22 00:34:49 by mywai520
[Vasp&Me ] [已完结]在算MoS2的三层结构的能带时出现问题 (6/2502) 12345054321 2014-04-19 2014-04-22 00:10:35 by iamikaruk
[MS] [已完结]优化晶体缺陷时参数如何设置? (4/1486) jiangyanxue 2014-04-18 2014-04-21 23:23:33 by franch
[MS] [已完结]CASTEP 能带计算的路径问题 (6/2909) zpawl 2014-04-20 2014-04-21 22:06:16 by 嗨王and娜娜
[Vasp&Me ] [已完结]VSAP计算中出现这个提示是什么问题啊,求高手    ( 1 2 ) (18/2888) 郭芳8888 2014-04-17 2014-04-21 21:45:50 by 郭芳8888
[MS] [已完结]结构优化计算不收敛,是怎么回事?求帮助 (6/2277) DANNY.SUE 2014-04-18 2014-04-21 21:11:54 by DANNY.SUE
[QE(Pwsc ] [已完结]pwscf的AIMD参数 (8/3906) c_chi 2014-04-18 2014-04-21 20:49:58 by c_chi
[MS] 【分享】Materials studio V4.4 for Windows Licenses    ( 1 2 3 4 ) (评阅+1) (30/5124) aray1577 2009-12-31 2014-04-21 20:33:39 by 鄙视鄙视你
[Abinit] 求助台湾中正大学abinit教程里面的源代码 (0/572) lidx123 2014-04-21 2014-04-21 20:02:59 by lidx123
[Vasp&Me ] [已完结]关于vasp模拟STM时偏压问题 (5/3323) dumbgirl 2014-04-21 2014-04-21 19:53:48 by dumbgirl
[Vasp&Me ] [已完结]关于VASP如何选择赝势的问题 (4/2388) linda19918 2014-04-16 2014-04-21 19:42:25 by linda19918
[MS] [已完结]吸附能与解离能关系??? (1/2585) 画心 2014-04-21 2014-04-21 18:34:59 by mywai520
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