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[热点] 材料277求调剂 min3 2026-03-26 刚刚
[MS] [已完结]MS6.0里面怎么计算晶体分子中的电场梯度张量(EFG) (1/635) super未央 2015-01-08 2015-01-09 11:45:11 by super未央
[Vasp&Me ] [已完结]计算氢原子能量 (4/2695) 独孤笑愚 2014-12-02 2015-01-09 11:30:15 by hakuna
[热点前沿 ] [已完结]linux 分区方案求助, 300G 固态硬盘 + 4T 机械硬盘    ( 1 2 ) (18/4077) navolo 2015-01-05 2015-01-09 09:05:58 by navolo
[Vasp&Me ] [已完结]计算弹性常数的问题 (3/934) zhengbohan 2015-01-06 2015-01-09 08:48:17 by 对马拉二胡
[资源] [已完结]XP系统用Materials Studio 5.0 license文件 (1/659) 155128895 2015-01-08 2015-01-09 07:59:48 by ted1277
[Vasp&Me ] [已完结]VASP石墨烯能带计算,能带出现带隙    ( 1 2 ) (18/5836) onebeing 2013-08-04 2015-01-09 04:46:51 by tonglijia
[Vasp&Me ] VASP计算问题 (5/930) bianyuan2680 2015-01-06 2015-01-08 21:33:02 by bianyuan2680
[MS] 【求助】CASTEP计算介电常数公式中的一个疑问 (8/3426) mazuju028 2010-04-26 2015-01-08 18:34:10 by 西北偏北1092
[MS] [已完结]在linux上安装MS出现了ERROR 不能与主机进行连接了,没办法进行下一步了。 (3/535) 咏松1991 2015-01-05 2015-01-08 18:03:21 by 咏松1991
[MS] [已完结]SER structures (0/203) 千里千寻373 2015-01-08 2015-01-08 16:10:55 by 千里千寻373
[Wien2k& ] [已完结]wien2k mpi ?K行编译报错 (8/2579) ferminlung 2015-01-06 2015-01-08 16:05:58 by KalaShayminS
[Vasp&Me ] [已完结]第一原理计算中金属体系的费米能级是如何确定的 (2/4058) 小韧1 2015-01-06 2015-01-08 16:01:28 by 小韧1
[MS] [已完结]NiO能带计算 (1/1397) nearfuture 2015-01-07 2015-01-08 13:57:32 by 初之
[QE(Pwsc ] [专家] [已完结]用PBE0得到的二氧化钛带隙过大……    ( 1 2 ) (10/3176) souledge 2013-06-29 2015-01-08 13:05:46 by 茶味果冻
[资源] [已完结]急求电流单位换算 (3/974) zhang820 2015-01-08 2015-01-08 11:20:31 by liqizuiyang
[MS] [已完结]castep里面的各个参数对金属晶体能量的影响!原理! (0/534) 千里千寻373 2015-01-08 2015-01-08 10:20:44 by 千里千寻373
[Vasp&Me ] 【求助】如何用vasp5.2中的DFPT方法算Born effective charge?    ( 1 2 ) (11/4213) spur 2010-04-14 2015-01-08 09:48:14 by xihumei
[Vasp&Me ] [已完结]使用VASP计算时提交任务后出现output,但是没有计算结果    ( 1 2 ) (13/2380) chriswei1 2014-12-31 2015-01-08 09:40:27 by chriswei1
[Vasp&Me ] [已完结]弹性模量与硬度有什么关系? (6/4098) gleerat 2011-04-29 2015-01-08 07:36:45 by zjzy2012
[版务] ★★★★★2014年版主评阅线★★★★★上面未评-下面已评 (0/609) liliangfang 2013-01-01 2015-01-07 21:25:54 by liliangfang
[MS] [已完结]材料晶格長度c/a、b/a及體積與壓力效應之關係 (2/560) ilovepocket2 2015-01-07 2015-01-07 21:24:56 by ljw4010
[Vasp&Me ] 贵金属催化剂的INCAR设置 (0/760) maoshanjun 2015-01-07 2015-01-07 20:00:15 by maoshanjun
[其他] [已完结]哪种软件可以快速计算一种氧化物两种不同结构下哪种更稳定? (0/256) damuzhou 2015-01-07 2015-01-07 18:44:55 by damuzhou
[Vasp&Me ] [已完结]vasp计算中 total drift 太大的问题 (7/1727) xiewenze 2014-12-30 2015-01-07 18:39:50 by xiewenze
[其他] 【分享】【版庆】VASP和MS精品收藏 (32/3687) youzhizhe 2010-11-28 2015-01-07 17:12:46 by javy
[Wien2k& ] wien2k的购买问题 (9/2234) muzi1984 2014-12-30 2015-01-07 15:27:21 by chrinide
[其他] [已完结]缺陷形成能与电子密度参数有什么关系么? (0/362) huzi2359 2015-01-07 2015-01-07 15:22:59 by huzi2359
[MS] [已完结]GGA+U 的计算设置,疑问求答! (1/1255) dantor321 2013-11-22 2015-01-07 12:12:05 by 初之
[Wien2k& ] 热电材料第一性计算投稿问题    ( 1 2 ) (10/1862) ljw4010 2015-01-05 2015-01-07 11:18:03 by 倔强的坚果墙
[MS] [已完结]如何构建褶皱石墨烯 (0/649) 星期五的天气 2015-01-07 2015-01-07 10:48:12 by 星期五的天气
[MS] [已完结]请教怎么用MS构建一个金属配合物的晶体结构,金币不是问题!    ( 1 2 ) (13/2488) gzg 2012-01-10 2015-01-07 06:52:55 by 085536
[MS] [已完结]请问beta-cristobalite的msi文件去哪里下载? (0/250) lastzealot 2015-01-07 2015-01-07 00:20:14 by lastzealot
[Vasp&Me ] [已完结]求助这类图怎么画 (0/250) oytxtu 2015-01-06 2015-01-06 23:56:30 by oytxtu
[Vasp&Me ] [已完结]加U参数 (1/648) swuhaizhilan 2015-01-06 2015-01-06 17:14:45 by KalaShayminS
[Vasp&Me ] [已完结]VASP5.2光学性质计算    ( 1 2 ) (10/2241) x夏日的约定 2012-09-11 2015-01-06 15:50:29 by liutaifeng
[MS] [已完结]新手求助。MS运行DPD模块的时候出现错误 (4/854) pielang 2013-07-13 2015-01-06 11:18:42 by fangdian
[MS] [已完结]MS castep计算后怎么出现α和β的能带结构和态密度    ( 1 2 ) (10/3259) 初之 2014-12-31 2015-01-06 10:49:20 by 初之
[Vasp&Me ] 【分享】DOSCAR数据整理小程序 (25/4284) qli0218 2009-03-23 2015-01-06 10:10:41 by zplou
[Vasp&Me ] [已完结]VASP中如何用相干势近似来计算固溶体体系? (0/1614) future_wl 2015-01-06 2015-01-06 09:00:07 by future_wl
[MS] 同样的标准来优化可是反铁磁次一直不收敛该怎么办?    ( 1 2 ) (18/1593) 513014736 2015-01-03 2015-01-06 08:47:44 by 513014736
[MS] [已完结]dmol3中如何获得配分函数 (3/1001) grape_0805 2015-01-04 2015-01-05 22:37:33 by 卡开发发
[Siesta& ] [已完结]TAK计算体系不收敛问题 (0/431) zhangwq1919 2015-01-05 2015-01-05 21:58:29 by zhangwq1919
[MS] [已完结]在线求Fe单质BCC的能量单位ev (0/403) guorui50000 2015-01-05 2015-01-05 21:02:26 by guorui50000
[Vasp&Me ] 【求助】什么是Segmentation fault?    ( 1 2 ) (11/2592) keitapsp 2010-05-01 2015-01-05 10:49:22 by 105668240
[MS] [已完结]急求,linux版的MS(一定要有castep模块啊),感谢感谢! (1/305) haodalong218 2015-01-04 2015-01-05 10:04:26 by haodalong218
[Vasp&Me ] [已完结]请教:同一位置上有两个原子,采用虚拟超晶,做掺杂时,怎么替换原子? (5/1109) houyanhui8 2015-01-03 2015-01-05 09:14:09 by ljyang320
[Vasp&Me ] [已完结]vasp4.6收敛的结构在vasp5.2 计算不收敛 (7/1770) wujiandongde 2012-03-01 2015-01-05 07:46:19 by guobinwang
[MS] [已完结]求V2O5的原子坐标, (1/370) longyong18 2012-07-10 2015-01-05 07:30:01 by guobinwang
[MS] [已完结]V2O5纳米管的模型 (1/390) pipedream08 2014-04-02 2015-01-05 07:00:22 by guobinwang
[其他] [已完结]过渡金属复合氧化物的禁带宽度和电荷转移跃迁的区别 (1/831) wangshasha 2013-10-27 2015-01-05 06:01:41 by 598878157
[MS] [已完结]关于费米面的几个基础问题 (0/1234) 小韧1 2015-01-04 2015-01-04 18:34:55 by 小韧1
[热点前沿 ] [已完结]monolayer BN work function=? (0/256) endeavor2 2015-01-04 2015-01-04 16:44:33 by endeavor2
[QE(Pwsc ] [已完结]请问晶格振动模式分析 (2/745) amynliou 2014-05-05 2015-01-04 16:22:17 by 593287382
[MS] [已完结]求最小位移模型计算物质晶格振动能资料 (3/868) 西溪故人 2014-03-16 2015-01-04 16:19:46 by 593287382
[Wien2k& ] [已完结]求助wien2k+boltztrap计算问题 (4/1520) 200909140505 2014-03-08 2015-01-04 15:42:53 by ljw4010
[热点前沿 ] [已完结][关贴]请教:自旋电子学中几个基本概念 (2/930) 甲斐之虎 2015-01-01 2015-01-04 14:39:42 by 甲斐之虎
[资源] [已完结]求助化合物搜索 (0/372) liuna911113 2015-01-04 2015-01-04 10:53:52 by liuna911113
[Vasp&Me ] partial charge density计算 与能带计算关系 (0/733) victemww 2015-01-04 2015-01-04 10:01:44 by victemww
[QE(Pwsc ] [已完结]qe的手册到底该看哪个 (3/2241) yongma2008 2015-01-01 2015-01-04 09:35:12 by yongma2008
[MS] [已完结]求助碳管计算带隙与光学吸收谱问题    ( 1 2 3 ) (25/2555) 11091113 2013-06-27 2015-01-04 08:07:42 by infrared123
[MS] 【求助】如何通过能带计算电子和空穴的有效质量 (7/3769) chunying 2010-09-27 2015-01-04 06:34:40 by Tonisam
[MS] [已完结]环氧在MS里怎么建模? (0/618) stonezhoujun 2015-01-03 2015-01-03 23:47:56 by stonezhoujun
[MS] [已完结]计算能带k点设置参数相同结果所得k点却不一样,如图,求指导 (3/1456) Kaysemi 2015-01-02 2015-01-03 23:17:14 by Kaysemi
[MS] [已完结]大家有没有用声子谱计算热动力学性质的呢,有相关软件的宠友给介绍下八,谢啦 (3/479) clown9111014 2014-12-30 2015-01-03 22:31:01 by zyl雨田
[MS] [已完结]求助如何计算 (0/279) woxiaojian 2015-01-03 2015-01-03 22:10:19 by woxiaojian
[Vasp&Me ] [已完结]vasp计算结果问题 (8/1459) fxh0402 2014-12-29 2015-01-03 19:26:17 by xiewenze
[热点前沿 ] [已完结]哪里可以找到CeO2团簇的结构坐标? (6/1564) utdwang 2011-08-31 2015-01-03 12:52:47 by xiangpitou
[热点前沿 ] 可以用第一性原理画出材料的磁滞回线吗? (0/457) timqian 2015-01-03 2015-01-03 11:45:08 by timqian
[QE(Pwsc ] [已完结]请教qe优化问题 (1/1527) yongma2008 2015-01-02 2015-01-03 11:18:25 by liqizuiyang
[MS] [已完结]求助MS中频率计算交作业出错的问题 (0/524) socool_82 2015-01-03 2015-01-03 10:12:23 by socool_82
[Vasp&Me ] [已完结]求个vasp5.2版本的vtst tool工具,或者是求教怎么在vasp官网下载vasp (3/1577) yysskk 2014-12-27 2015-01-03 09:28:14 by 未岸亡灵
[Vasp&Me ] [已完结]VASP计算CONTCAR和POSCAR结构一样    ( 1 2 ) (19/3955) mengfc 2012-04-10 2015-01-03 06:42:20 by fxh0402
[Vasp&Me ] [已完结]请问,VASP计算里面能不能同时给两种元素都加上Hubbard U? (2/785) 平敦盛Chem 2014-12-28 2015-01-02 17:02:31 by 平敦盛Chem
[MS] [已完结]泊松比居然有6个值? (9/2395) ym23 2014-12-29 2015-01-02 14:36:00 by xxjiang
[热点前沿 ] [已完结][关贴]请教:自旋电子学中几个基本概念 (0/829) 甲斐之虎 2015-01-01 2015-01-01 16:52:30 by 甲斐之虎
[其他] [已完结]求助 谁帮我解释一下XPS结合能和XAS吸收边的关系 (7/5368) emin8000 2012-07-04 2015-01-01 15:59:18 by tsglss
[Vasp&Me ] [已完结]VASP 中 vdw计算 (2/1302) wd12309812 2014-12-31 2015-01-01 10:51:04 by wd12309812
[MS] [已完结]BaSnO3怎么建模 (1/602) weichin 2014-12-29 2015-01-01 09:15:23 by cenwanglai
[MS] Gd优化参数,稀土怎么调参数,收敛! (3/701) lx123ppp 2014-06-08 2014-12-31 17:31:44 by Mr_WuSH
[Vasp&Me ] [已完结]请问VASP中关于范德华力该怎么计算? (0/1434) wd12309812 2014-12-31 2014-12-31 14:11:14 by wd12309812
[MS] 各位大神帮忙看看这是啥问题? (0/1300) 657151057 2014-12-31 2014-12-31 13:37:43 by 657151057
[Vasp&Me ] [已完结]vasp KPOINTS值如何选择 (5/3845) jiangge122 2014-05-03 2014-12-31 12:23:29 by wangyan6930
[Vasp&Me ] [已完结]求助:原子替换后,稳定性本来应该增加,结果却比替换前能量更高,找不到原因    ( 1 2 ) (12/2377) houyanhui8 2014-12-29 2014-12-31 11:26:51 by 苦行客
[Vasp&Me ] 介电函数的实部和虚部分别表示什么物理意义呢? (8/9379) 天罡寒星 2014-12-29 2014-12-31 11:19:52 by 阿Q~~
[MS] [已完结]关于castep计算导带底和价带顶三个主轴方向上的有效质量!(还请版主置顶啊)    ( 1 2 ) (1ST强帖+1)(17/8319) suifengwxj 2012-04-14 2014-12-31 09:09:46 by zyqh
[其他] [已完结]MS关于化学势和形成能的计算    ( 1 2 3 ) (23/5863) hechaoni 2013-10-25 2014-12-31 07:20:40 by Sleepybird
[MS] 【求助】建立只含一个原子的晶包做计算总是出错?    ( 1 2 ) (11/2697) freshman8185 2011-02-27 2014-12-31 06:57:45 by Sleepybird
[MS] [已完结]优化完再算,谁能帮忙看看哪里出现错误了? (7/1323) wangblackfir 2014-12-27 2014-12-30 23:12:56 by wangblackfir
[其他] [已完结]晶体模型建立 (0/336) changing- 2014-12-30 2014-12-30 20:54:57 by changing-
[MS] [已完结]大家有没有用声子谱计算热动力学性质的呢,有相关软件的虫友给介绍下八,谢啦,谢啦 (0/357) clown9111014 2014-12-30 2014-12-30 20:15:53 by clown9111014
[MS] [已完结]Castep和Dmol3计算Feimi energy相关的文献和模拟过程(参数)介绍 (0/276) hanpeng972 2014-12-30 2014-12-30 19:46:25 by hanpeng972
[Vasp&Me ] [已完结]求vasp最新版 (1/1698) yysskk 2014-12-30 2014-12-30 17:41:49 by wuli8
[热点前沿 ] QE和Abinit计算Raman难道只能用LDA吗? (3/683) gswylq 2014-12-27 2014-12-30 17:25:29 by shangshui123
[MS] [已完结]需要计算金属材料的能量,谁帮帮忙吧?本人菜鸟从没接触过计算模拟这类软件 (0/244) 小蟒Andy 2014-12-30 2014-12-30 16:38:52 by 小蟒Andy
[其他] [已完结]不等价掺杂半导体的间隙态会“停在"哪个原子上?    ( 1 2 ) (14/3828) cenwanglai 2012-02-17 2014-12-30 15:53:26 by Sleepybird
[Vasp&Me ] [已完结]石墨烯纳米带如何在a基矢结构优化 (3/839) 勇士1992 2014-12-25 2014-12-30 15:22:28 by 勇士1992
[MS] [已完结]MS如何找寻中间产物 (8/1291) starrywang 2014-12-26 2014-12-30 12:30:12 by farfaraway08
[MS] 用castep 计算非周期体系 (5/1618) fuvbaby 2014-12-26 2014-12-30 12:23:03 by fuvbaby
[其他] [已完结]GIBBS程序 (2/721) 嬉皮nine 2013-07-30 2014-12-30 07:58:05 by 开在夏末
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