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[热点] 售SCI一区T0P文章,我:8.O55.1.O.54,科目全,可十急 s3fFTmArrBt6 2026-09-18 刚刚
[其他] 大连化物所态-态分子反应动力学研究荣获国家自然科学二等奖 (4/1592) shijiayanghua 2015-01-11 2015-01-12 16:02:03 by 大连化物所
[Vasp&Me ] [已完结]PDOS求助 (5/1001) 1521641liu 2015-01-12 2015-01-12 15:12:33 by 对马拉二胡
[MS] [已完结]关于使用MS计算有机半导体cluster模型的问题 (4/775) farfaraway08 2014-12-16 2015-01-12 13:55:20 by farfaraway08
[Vasp&Me ] [已完结]求助:VASP5.3并行编译报错 (6/1609) busstop 2014-01-11 2015-01-12 12:17:44 by busstop
[Vasp&Me ] 杂化计算能带 (3/1394) zuocuiping 2015-01-11 2015-01-12 11:54:14 by 阿Q~~
[Vasp&Me ] [已完结]求MnTi2O4晶体结构,参数,空间群及原子坐标,不是Mn2TiO4哦 (1/867) houyanhui8 2015-01-12 2015-01-12 11:14:13 by Vaucanson
[Vasp&Me ] [已完结]如何计算电子迁移率    ( 1 2 ) (10/8219) prince1000 2015-01-06 2015-01-12 11:04:45 by liqizuiyang
[Vasp&Me ] [已完结]磁性材料结构优化时如果只+U不加磁性则没什么影响,同时加则影响很大 (7/3511) 黑暗游侠 2015-01-10 2015-01-12 10:39:44 by KalaShayminS
[Vasp&Me ] [已完结]vasp中态密度图如果没有带隙是什么原因呢? (3/1372) shadowlisong 2015-01-10 2015-01-11 20:04:30 by shadowlisong
[Vasp&Me ] [已完结]WARNING in EDDIAG: sub space matrix is not hermitian (8/5798) byin 2011-09-27 2015-01-11 18:43:03 by 月浅浅
[Vasp&Me ] [已完结]求gamma-Al2O3构型文件 (0/847) 骑英奔腾 2015-01-11 2015-01-11 14:05:58 by 骑英奔腾
[Vasp&Me ] [已完结]zxvf parallel_studio_xe_2011_sp1_update2_intel64(1).tgz (1/1484) jingjing1023 2015-01-09 2015-01-11 13:06:02 by 未岸亡灵
[其他] [已完结]多目标优化 (0/448) 吕春莹 2015-01-11 2015-01-11 00:32:36 by 吕春莹
[资源] [已完结]压力对材料性质的影响 (1/538) hadone 2013-01-08 2015-01-10 22:22:32 by 逸昶雪
[Vasp&Me ] 【求助】VASP算固溶体    ( 1 2 ) (12/4522) sklodowski 2010-06-02 2015-01-10 19:03:29 by 黄河honour
[MS] 【求助】关于计算整体磁矩及离子磁矩 (评阅+1) (5/2529) shuai87101 2010-05-30 2015-01-10 19:01:38 by 黄河honour
[MS] [已完结]在集群上并行安装MS6.0出现问题 (4/1001) 拍拍熊出隐刀 2012-10-25 2015-01-10 18:54:05 by rollyng
[MS] [已完结]关于集群网络连接的问题 (4/1108) jerryeast 2012-10-25 2015-01-10 18:04:05 by rollyng
[MS] [已完结]关于total energy收敛的问题 我看有人说要收敛到10meV (5/1210) 逗逗o小爱 2015-01-09 2015-01-10 17:32:54 by 逗逗o小爱
[MS] [已完结]为啥我装上MS之后,不能显示球棍模型    ( 1 2 ) (15/4365) sunshaoni 2013-01-23 2015-01-10 14:22:41 by fantasylly
[MS] [已完结]如果可以设置MS7.0所在用户提交任务的优先级别 (0/540) youyno 2015-01-10 2015-01-10 09:48:58 by youyno
[Vasp&Me ] [已完结]填隙原子缺陷的形成能 (7/2925) nkleof 2014-10-31 2015-01-10 09:07:39 by tsglss
[MS] [已完结]替换原胞内金属阳离子的等价位置判断,求助! (3/974) chriswei1 2015-01-08 2015-01-09 22:50:57 by chriswei1
[Vasp&Me ] vasp做非共线计算soc步难收敛,该如何解决,体系中稀土元素 (7/1356) 嘻嘻哈哈yuan 2015-01-05 2015-01-09 21:44:14 by tsglss
[Vasp&Me ] [已完结]模型疑惑 (0/246) guobinwang 2015-01-09 2015-01-09 15:28:53 by guobinwang
[Vasp&Me ] [已完结]第一原理计算电池脱嵌时要不要考虑溶剂的作用和SEI (2/522) su2376053 2014-08-05 2015-01-09 12:04:11 by vinbert
[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) (1/683) 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 (4/2888) 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 ) (18/4372) 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 (3/1040) 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 (1/748) 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 ) (18/6531) onebeing 2013-08-04 2015-01-09 04:46:51 by tonglijia
[Vasp&Me ] VASP计算问题 (5/1054) 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 (8/3863) 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。 (3/651) 咏松1991 2015-01-05 2015-01-08 18:03:21 by 咏松1991
[MS] [已完结]SER structures (0/256) 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 (8/2843) 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 (2/4173) 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 (1/1437) 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 ) (10/3918) 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 (3/1140) 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! (0/582) 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 ) (11/4754) 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 ) (13/2683) 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? (6/4835) 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 (0/709) 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 (2/617) ilovepocket2 2015-01-07 2015-01-07 21:24:56 by ljw4010
[Vasp&Me ] 贵金属催化剂的INCAR设置 (0/807) 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? (0/281) 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 (7/1981) 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 (32/4366) youzhizhe 2010-11-28 2015-01-07 17:12:46 by javy
[Wien2k& ] wien2k的购买问题 (9/2471) 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? (0/387) 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! (1/1303) 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 ) (10/2099) 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 (0/681) 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 ) (13/2904) 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? (0/276) 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 (0/303) oytxtu 2015-01-06 2015-01-06 23:56:30 by oytxtu
[Vasp&Me ] [已完结]加U参数 (1/728) 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 ) (10/2726) 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 (4/948) 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 ) (10/3673) 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 (25/4780) 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? (0/1653) 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 ) (18/1784) 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 (3/1172) 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 (0/531) 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 (0/440) guorui50000 2015-01-05 2015-01-05 21:02:26 by guorui50000
[Vasp&Me ] 【求助】什么是Segmentation fault?    ( 1 2 ) (11/3025) 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! (1/349) 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? (5/1207) 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 (7/2217) wujiandongde 2012-03-01 2015-01-05 07:46:19 by guobinwang
[MS] [已完结]求V2O5的原子坐标, (1/433) longyong18 2012-07-10 2015-01-05 07:30:01 by guobinwang
[MS] [已完结]V2O5纳米管的模型 (1/451) 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 (1/933) 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 (0/1268) 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=? (0/277) 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 (2/815) 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 (3/1030) 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 (4/1756) 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 (2/1096) 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 (0/411) 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 (0/811) 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 (3/2421) 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 ) (25/2908) 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 (7/4146) 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? (0/667) 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 (3/1610) 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 (3/570) clown9111014 2014-12-30 2015-01-03 22:31:01 by zyl雨田
[MS] [已完结]求助如何计算 (0/309) woxiaojian 2015-01-03 2015-01-03 22:10:19 by woxiaojian
[Vasp&Me ] [已完结]vasp计算结果问题 (8/1660) 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? (6/1747) 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? (0/513) timqian 2015-01-03 2015-01-03 11:45:08 by timqian
[QE(Pwsc ] [已完结]请教qe优化问题 (1/1609) 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 (0/561) 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 (3/1768) 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 ) (19/4438) 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? (2/852) 平敦盛Chem 2014-12-28 2015-01-02 17:02:31 by 平敦盛Chem
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