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[热点] 救命帖 xiaoyu2022 2026-01-26 刚刚
[MS] [已完结]castep关于能量收敛测试    ( 1 2 ) (13/2231) 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 ) (10/5973) 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 ) (579/13439) 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 (2/362) 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 (8/1697) 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 (9/1742) 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 ) (346/11565) 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 (4/1030) 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? (3/1182) 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 ) (16/1362) 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 (3/434) 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 (0/308) 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 (2/1138) 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! (1/481) 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 (7/2281) 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 (5/2858) 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! (4/1615) 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 ) (21/3055) 薛金祥 2011-06-03 2014-04-24 09:40:39 by chenp1234567
[Vasp&Me ] P4VASP (4/786) zhangfan2192 2012-07-20 2014-04-24 06:57:14 by phdping
[Vasp&Me ] [已完结]CHGCAR的文件含义 (7/4093) 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 (5/1064) 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 (2/5081) 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 ) (13/1790) 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 (2/632) 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!!!! (7/2013) 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 ) (16/2003) 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 ) (10/3463) shixiuyang 2014-04-17 2014-04-23 17:37:25 by mywai520
[Vasp&Me ] 【求助】关于电荷密度图 (17/3140) 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 (3/701) 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 (5/885) 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? (7/2504) 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 (6/1886) 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) (12/2242) cenwanglai 2010-05-23 2014-04-23 07:12:08 by sungjen
[MS] Materials Studio 奖学金计划!!! (2/982) 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。 (5/1538) 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 (2/551) sheep916628 2014-04-19 2014-04-22 21:41:22 by sheep916628
[MS] [已完结]石墨烯的计算 (2/498) winxuan 2014-04-21 2014-04-22 21:07:26 by winxuan
[MS] [已完结]吸附公式求助 (3/518) 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 (2/710) 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 (4/1018) lisi2007 2014-04-22 2014-04-22 16:57:16 by lisi2007
[MS] [已完结]关于计算时间问题 (6/1097) 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 ) (18/3093) 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! (45/5701) 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 (1/2116) 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 (3/965) freewain 2010-09-25 2014-04-22 13:52:41 by lisi2007
[MS] 【求助】纳米线MS建模    ( 1 2 3 ) (20/3421) 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!!! (4/1299) 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 ) (13/2067) bobo1212 2014-03-26 2014-04-22 07:51:02 by mywai520
[Siesta& ] [已完结]关于transiesta的问题 (3/974) juemiaohaoti 2013-05-21 2014-04-22 07:45:15 by lisi2007
[MS] [已完结]悬挂键加氢钝化 (9/4218) 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 (1/1741) 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 (1/679) 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 (6/2261) 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? (4/1221) 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 (6/2563) 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 ) (18/2396) 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 (6/1913) DANNY.SUE 2014-04-18 2014-04-21 21:11:54 by DANNY.SUE
[QE(Pwsc ] [已完结]pwscf的AIMD参数 (8/3403) 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) (30/3834) 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 (0/494) 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 (5/2898) 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 (4/2091) 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??? (1/2431) 画心 2014-04-21 2014-04-21 18:34:59 by mywai520
[Vasp&Me ] [已完结]非键计算问题 (6/829) liufeng0619 2014-04-04 2014-04-21 16:00:57 by liufeng0619
[MS] [已完结]什么方法可以模拟晶体的抗辐射能力? (0/287) 段建霞 2014-04-21 2014-04-21 15:06:50 by 段建霞
[MS] [已完结]什么方法可以模拟特定掺杂比例所需要的温度和压力? (0/258) 段建霞 2014-04-21 2014-04-21 14:59:14 by 段建霞
[MS] [已完结]求晶体的晶格参数    ( 1 2 ) (10/1153) 434451168 2014-04-20 2014-04-21 14:54:37 by 434451168
[Vasp&Me ] VASP 中 能直接用HSE06泛函 优化构型吗? (5/2559) damao4361556 2014-04-19 2014-04-21 14:40:01 by 490105179
[MS] [已完结]关于纳米线在MS中的建模 (3/1082) xiaoyouzhi 2012-12-07 2014-04-21 14:12:15 by daba2016
[热点前沿 ] [已完结]Elsevier 论文投稿问题 (1/422) sss3012 2014-04-21 2014-04-21 11:27:55 by mywai520
[MS] [已完结]求尖晶石型锰酸锂的晶格参数 (2/1000) xmc2014 2014-04-21 2014-04-21 10:59:09 by xmc2014
[Abinit] [已完结]超晶胞电声耦合计算的问题 (2/704) 灿烂的幸福 2014-04-14 2014-04-21 10:12:48 by 灿烂的幸福
[Vasp&Me ] [已完结]锗的能带 (6/958) davimi 2014-04-17 2014-04-21 09:56:06 by davimi
[Vasp&Me ] [已完结]热力学性质计算 (3/1668) 墨明棋妙陈 2013-12-09 2014-04-21 08:57:52 by lulutiantian
[MS] [已完结]求助MS如何模拟不同的相对湿度下的平衡问题? (0/382) insecret 2014-04-21 2014-04-21 08:39:32 by insecret
[MS] [已完结]用Materials-Studio-Dmol3 做动力学模拟能不能同时把磁矩输出 (5/1314) vasp001 2014-04-19 2014-04-21 08:21:16 by 嗨王and娜娜
[其他] [已完结]请问能带计算需要保证收敛吗? (6/1140) xiewenze 2014-04-19 2014-04-21 08:18:34 by 嗨王and娜娜
[其他] 【活动】Show 脚本,赢奖励 (评阅+10) (23/4898) uuv2010 2011-09-24 2014-04-21 07:05:07 by 297186690
[Vasp&Me ] [已完结]做电荷密度图的问题    ( 1 2 ) (12/2126) 苦行客 2014-04-16 2014-04-20 23:32:05 by sjzxbe
[MS] 急求哪位大神解惑 (2/469) Water_0423 2014-04-10 2014-04-20 19:48:39 by Water_0423
[其他] [已完结]谁有GAUSSIAN 版权信息呀。。。我们木有买 (2/399) daixiujuan52 2014-04-18 2014-04-20 16:01:48 by daixiujuan52
[Vasp&Me ] [已完结]VASP计算DOS遇到问题了 求助求助 (1/631) Alice_0309 2014-04-20 2014-04-20 15:14:07 by mywai520
[MS] [已完结]MS 6.0总是提示licence 无效 (3/574) jnjnsun 2014-04-20 2014-04-20 15:07:43 by jnjnsun
[热点前沿 ] [已完结]有没有人知道杂原子掺杂位置对半导体导电性的影响,或者说有没有影响。 (5/963) maoshanjun 2014-04-17 2014-04-20 14:51:33 by maoshanjun
[Abinit] [已完结]请问ABINIT计算excitation energy是针对什么体系的? (4/696) fishonwave 2014-04-03 2014-04-20 13:58:42 by fishonwave
[Vasp&Me ] [已完结]回复审稿意见——几种元素加U的问题 (8/2002) 707462558 2014-04-14 2014-04-20 13:47:35 by 707462558
[Abinit] rprim的选取 (3/756) lidx123 2014-04-07 2014-04-20 12:51:18 by yqzheng
[其他] [已完结]求各位高手帮帮忙,怎么用matlab画这样一个图,, (4/1028) clown9111014 2014-04-11 2014-04-20 08:53:20 by 416726641
[MS] [已完结]不同掺杂原子位置稳定性判断    ( 1 2 ) (12/2874) fyh987 2012-05-07 2014-04-20 05:10:50 by aaq2800
[QE(Pwsc ] pwscf计算收敛太慢 (5/1318) zsjan 2014-04-19 2014-04-20 02:29:18 by huxiao.gl
[MS] [已完结]氢化非晶硅建模 (1/465) kingskyfull 2014-04-19 2014-04-19 23:22:07 by mywai520
[热点前沿 ] 大家进来讨论一下,关于几何优化的问题 (2/448) yy82610155 2014-04-19 2014-04-19 20:39:48 by yy82610155
[其他] [已完结]Origin里有个东西弄没了,各位帮忙看一下 (4/1071) wangjl712 2014-04-18 2014-04-19 20:16:07 by wangjl712
[Abinit] [已完结]Abinit结构优化时使用自动优化给出的不是最优解? (3/686) ice_burg 2014-03-27 2014-04-19 19:31:12 by yqzheng
[MS] [已完结]程序自动关闭 (3/267) 0411caibo 2014-04-18 2014-04-19 12:51:34 by mywai520
[MS] [已完结]透射谱 castep (1/1209) shixiuyang 2014-04-19 2014-04-19 12:20:47 by mywai520
[MS] [已完结]如何从MS中将模型位置信息导出成.xyz格式? (3/1694) 黑暗游侠 2014-04-18 2014-04-19 11:01:45 by mywai520
[其他] [已完结]寻找中南大学粉末冶金研究院同学(老师) (0/1038) 大海12345 2014-04-19 2014-04-19 10:55:01 by 大海12345
[热点前沿 ] [已完结]关于态密度的讨论,partially filled和fully occupied的区别 (1/865) dlsll90 2013-09-16 2014-04-19 07:07:05 by 心宁
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