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[热点] 体制内长辈说体制内绝大部分一辈子在底层,如同你们一样大部分普通教师忙且收入低 瞬息宇宙 2026-02-24 刚刚
[Vasp&Me ] [已完结]关于能带计算 (4/817) 对马拉二胡 2015-05-19 2015-05-20 09:17:50 by liqizuiyang
[MS] [已完结]结构优化计算中的一些问题 (5/1069) 化育天工 2015-05-19 2015-05-20 09:12:23 by yebitai
[MS] [已完结]用CASTEP进行晶格优化后 参数变化十分大 应该怎么办    ( 1 2 3 ) (21/2695) wondersylar 2013-04-15 2015-05-20 07:21:59 by xxxxxxxfc
[其他] [已完结]审稿人要引用一篇文章,给的索引无法找到,急求帮助! (4/833) lengqiang 2015-05-19 2015-05-20 01:54:36 by lengqiang
[MS] [已完结]求SnSe的晶格参数及坐标,用于ms建模 (0/638) 湮灭算符 2015-05-19 2015-05-19 16:18:19 by 湮灭算符
[Vasp&Me ] [已完结]为什么跑dimer标准例子会出现这种情况? (0/580) wangduo0306 2015-05-19 2015-05-19 16:14:52 by wangduo0306
[Vasp&Me ] [已完结]vasp 非共线计算 onsite density matrix 有4个自旋分量分别是指什么? (0/1013) liuliuhot 2015-05-19 2015-05-19 15:43:22 by liuliuhot
[热点前沿 ] [已完结]求识别晶体结构图和电子密度图的作图软件? (1/469) 4443223 2015-05-19 2015-05-19 14:37:31 by 4443223
[Vasp&Me ] [已完结]CeO2单胞优化晶格常数的问题 (4/1407) jmlv 2015-05-18 2015-05-19 14:23:20 by golddoushi
[Vasp&Me ] [已完结]DFT+U对晶格常数和能量计算结果的影响? (2/2095) gfunction 2015-05-18 2015-05-19 14:21:10 by golddoushi
[Vasp&Me ] [已完结]控制单胞中单电子数的参数是哪个? (8/1680) 1533508874 2015-05-07 2015-05-19 09:37:17 by 1533508874
[MS] [已完结]如何导出ms中能带和态密度的数据,想在origin中做图…… (8/4520) 小小正钛 2011-06-16 2015-05-19 07:00:38 by 1753159792
[Vasp&Me ] [已完结]求助如何快速学会利用vasp软件计算锂离子电池正极材料如LiMn2O4    ( 1 2 ) (10/2392) hee_csu 2014-10-26 2015-05-19 06:30:54 by lizhanyu106
[Vasp&Me ] [已完结]刚学习vasp,提交命令后,出现提示 ,求帮助 (3/915) 人人余yan 2014-03-06 2015-05-19 01:40:26 by awdawdawdd
[Vasp&Me ] [已完结]ISIF参数设置 (4/1337) 但丁 2015-05-18 2015-05-18 23:36:13 by awdawdawdd
[Vasp&Me ] [已完结]OUTCAR和bader算出来的磁矩单位是玻尔磁子吗 (3/1266) 1533508874 2015-05-14 2015-05-18 18:20:38 by 1533508874
[Vasp&Me ] [已完结]vasp几何优化离子收敛的问题 (2/1265) qinxuming 2015-05-15 2015-05-18 15:52:39 by qinxuming
[Vasp&Me ] [已完结]VASP怎样计算水分子键长 键角 (9/3879) laohu314422 2012-09-29 2015-05-18 12:56:14 by 红尘不到
[QE(Pwsc ] [已完结]问个有关xcrysden的问题,用xcrysden选取特殊点进行espresso的band structure计算 (3/1216) waveflying 2015-05-04 2015-05-18 10:58:49 by KalaShayminS
[MS] [已完结]有过渡金属时是否一定要考虑电子自旋极化? (2/2937) Sleepybird 2015-05-15 2015-05-18 09:27:25 by pangrui1985
[Vasp&Me ] [已完结][关贴]wannier function in topological insulators (6/2476) lchchl 2015-05-16 2015-05-18 09:24:06 by pangrui1985
[Vasp&Me ] [已完结]VASP计算磁性,小女子不胜感激 (4/1270) lindawu124 2015-05-08 2015-05-18 08:52:05 by lindawu124
[MS] [已完结]求助ZnO(111)面(3X3)超晶胞优化出问题 (5/1352) 李望6772 2015-05-16 2015-05-18 08:27:55 by holystyle
[Vasp&Me ] [已完结]为什么我按照phonopy 手册计算NaCl 的声子谱和DOS,出现了许多负频? (1/2543) AI4Materials 2015-05-17 2015-05-17 22:26:15 by gaozhibin
[Wien2k& ] [已完结]求助wien2k计算磁矩问题    ( 1 2 ) (10/2377) prince1000 2015-05-15 2015-05-17 19:45:15 by prince1000
[Abinit] [已完结]在fedora21上安装abinit-7.10.4,make出错。 (3/1132) byu15_CAF 2015-05-16 2015-05-17 15:22:56 by KalaShayminS
[MS] [已完结]Dmol3计算功函数的问题 (0/1600) farfaraway08 2015-05-17 2015-05-17 09:28:22 by farfaraway08
[热点前沿 ] [已完结]求一氧化石墨的cif文件 (2/977) Mercury118 2015-05-14 2015-05-16 19:31:44 by 飞行鸟
[MS] [已完结]Material中非晶碳建模的问题~ (0/1026) shjdbff 2015-05-16 2015-05-16 15:07:55 by shjdbff
[Vasp&Me ] [已完结]施加应力之后体系的声子谱还稳定么? (1/680) liushaking 2015-05-14 2015-05-16 08:30:34 by tsglss
[Wien2k& ] [已完结]求助wien2k中 LDA+U方法 (1/1295) 小草12345 2015-02-04 2015-05-16 07:05:59 by isalanka
[Vasp&Me ] [已完结]为什么在dos计算时,会出现WARNING:stress and forces are not correct (9/5925) gougou531 2011-12-05 2015-05-16 01:10:43 by awdawdawdd
[其他] [已完结]计算Au-Au以及 Au-苯-Au 量子点的 热电性质 (0/341) flyingstarme 2015-05-15 2015-05-15 22:01:52 by flyingstarme
[MS] 求助关于Al加U值的文献(LDA+U或者GGA+U均可) 5 (8/1737) 学海浪子 2015-03-13 2015-05-15 21:28:17 by stractor
[MS] [已完结]请问各位老师 算光学性能出问题了 还有态密度有两个元素看不了 毕设相关 谢谢T T (0/269) tengyue333 2015-05-15 2015-05-15 16:53:33 by tengyue333
[其他] [已完结]请问mcsqs如何查看correlation? (0/445) zsjan 2015-05-15 2015-05-15 15:46:01 by zsjan
[Vasp&Me ] [已完结]请问编译vasp时几种编译环境的区别 (0/717) wd12309812 2015-05-15 2015-05-15 11:22:55 by wd12309812
[Vasp&Me ] [已完结]phon处理脚本报错求助 (1/787) HSE06 2013-04-09 2015-05-15 07:56:44 by 2009537029
[Vasp&Me ] [已完结][关贴]求 medea-vasp或可用的VASP软件 (0/1842) zhangfb 2015-05-14 2015-05-14 19:17:09 by zhangfb
[Vasp&Me ] [已完结]VASP结构优化不收敛    ( 1 2 ) (13/3512) Li小喵 2015-05-13 2015-05-14 16:52:55 by Li小喵
[MS] [已完结]求软件MS5.0版本 (0/275) 金柱 2015-05-14 2015-05-14 15:46:53 by 金柱
[Vasp&Me ] [已完结]VASP晶胞优化终止 (0/597) mengsk 2015-05-14 2015-05-14 12:20:05 by mengsk
[MS] [已完结]【求助】win8下安装MS6.0 Gateway无法启动 (3/948) liukunlum 2013-06-02 2015-05-14 09:40:44 by Nocturne
[MS] [已完结]MS5.0成功安装以后,为什么启动它,而MS的工具栏是灰色的(不能用)? (2/817) K-Moving 2015-05-13 2015-05-14 08:48:29 by 青葱er
[Vasp&Me ] [已完结]请问怎么分析出能带图中的一点的轨道百分比? (2/376) 隐刃之衅 2015-05-12 2015-05-13 22:50:58 by 隐刃之衅
[MS] [已完结]几何优化,参照文献上的方法,应该固定什么? (1/513) hxxywwp 2015-05-13 2015-05-13 22:12:45 by awdawdawdd
[Vasp&Me ] [已完结]Pb原子有两种POTCAR, Pb和Pb_d,有啥区别? (1/866) mengsk 2015-05-13 2015-05-13 22:04:20 by 啸宇天涯
[MS] [已完结]关于castep,计算所得态密度和能带结构图,请教从哪些方面下手对比呢? (2/808) 易林杉 2015-05-11 2015-05-13 21:26:02 by 易林杉
[MS] [已完结]运行forcite dynamics出现“error in job preparation”,求帮助! (3/661) lifei2008 2013-07-13 2015-05-13 17:09:31 by WinlinuxMac
[热点前沿 ] [已完结]各位虫友帮个忙,谁知道这个切面是怎么画出来的!!! (7/1509) clown9111014 2015-05-06 2015-05-13 15:29:20 by clown9111014
[其他] [已完结]请问用DFTB可以算声子谱吗? (2/741) conperint 2015-05-11 2015-05-13 14:44:49 by conperint
[Vasp&Me ] [已完结]如何通过LUMO HOMO看出电荷转移 (8/2510) 1533508874 2015-05-05 2015-05-13 11:26:40 by franch
[MS] [已完结]在进行弹性常数计算时出现了一些问题!求各位老师帮助!小本全部金币奉上! (2/679) piaoshen 2015-05-12 2015-05-13 10:14:54 by piaoshen
[热点前沿 ] [已完结]钢铁成分与耐腐蚀性能的关系可以用第一性原理来进行模拟吗? (0/829) kukas 2015-05-13 2015-05-13 09:26:55 by kukas
[Vasp&Me ] [已完结]求大家帮忙,看一下这介电常数,怎么处理成吸收系数 (8/2382) strongers 2012-10-15 2015-05-13 08:00:12 by lijincandy
[热点前沿 ] [已完结]这个结构是fd-3m吗? (0/1256) huterx 2015-05-12 2015-05-12 22:45:26 by huterx
[MS] [已完结]CASTEP WORKSHOP 2007的PPT (0/239) mscic 2015-05-12 2015-05-12 21:29:11 by mscic
[MS] [已完结]关于castep的分析 (1/470) 我是砖头 2015-05-12 2015-05-12 21:11:22 by 初之
[Wien2k& ] [已完结]求助wien2k+boltztrap计算的问题 (1/543) prince1000 2015-05-11 2015-05-12 17:37:54 by prince1000
[Vasp&Me ] [已完结]请问怎么用紧束缚近似方法计算能带? (2/3825) 对马拉二胡 2015-05-10 2015-05-12 15:35:53 by magicmonk
[其他] [已完结]气体在压缩过程中的能量该如何计算呢 (0/1998) 风尘影子 2015-05-12 2015-05-12 15:12:26 by 风尘影子
[MS] [已完结]优化硝基苯的结构,苯环严重变形,是什么原因? (1/944) hxxywwp 2015-05-12 2015-05-12 14:32:40 by 炮炮兵S
[其他] [已完结]请问知道热熔如何求德拜温度? (0/690) 小虫虫LG 2015-05-12 2015-05-12 10:54:55 by 小虫虫LG
[热点前沿 ] [已完结]关于双帽十二面体,双帽四方反棱柱体的晶体结构构建 (0/1456) ghyfei 2015-05-12 2015-05-12 10:35:00 by ghyfei
[MS] [已完结]有关MS这个软件的问题 (8/1000) pcczhouwei 2015-05-11 2015-05-12 09:52:34 by 红尘不到
[MS] [已完结]求伙伴们算一个石墨的吸收光谱,反射光谱 (3/1081) 709337354 2015-05-08 2015-05-12 09:32:51 by magicmonk
[MS] [已完结]DMOL初态末态和过渡态的虚频消除求助 (0/365) shangshui123 2015-05-11 2015-05-11 16:34:25 by shangshui123
[其他] [已完结]求助 有关平均极化率 和 偶极子 电荷转移的问题 (1/503) 鳌拜boss 2015-05-11 2015-05-11 11:00:42 by 鳌拜boss
[Wien2k& ] [已完结]求助自旋极化计算下Boltztrap使用中的case.energy的问题 (2/929) prince1000 2015-05-10 2015-05-10 23:05:35 by prince1000
[MS] [已完结]关于BiFeO3的能带计算问题 (0/491) w3863719 2015-05-10 2015-05-10 20:32:25 by w3863719
[MS] 模守恒赝势与超软赝势之间的区别 10 (8/4820) 学海浪子 2015-04-18 2015-05-10 17:02:26 by lvzhangmenpk
[MS] [已完结]能带结构分析问题 (0/348) Kaysemi 2015-05-10 2015-05-10 14:26:45 by Kaysemi
[Vasp&Me ] [已完结]能带计算中的两个Warning,是否理会? (2/949) mazuju028 2011-11-16 2015-05-10 08:00:07 by sungjen
[MS] [已完结]对于如何从DOS中看电荷转移不太理解 (3/1064) xiaojivan 2011-12-14 2015-05-09 13:49:11 by gaobin521
[其他] [已完结]关于软件VMD的TK console 命令 (0/1031) LSS900813 2015-05-09 2015-05-09 12:28:25 by LSS900813
[Vasp&Me ] [已完结][关贴]求gamma-only版本的VASP (5/1649) 但丁 2015-05-07 2015-05-09 09:59:16 by KalaShayminS
[MS] [已完结]castep 计算过程中显示滞后问题求助 (2/683) mlee0824 2015-04-17 2015-05-08 22:47:28 by xmc8362
[MS] [已完结]MS的应用 (0/344) 我是砖头 2015-05-08 2015-05-08 16:26:51 by 我是砖头
[其他] [已完结]关于费米能级的理解    ( 1 2 ) (14/3331) 4443223 2015-05-02 2015-05-08 09:42:12 by 卡开发发
[MS] [已完结]castep模块中怎样计算镍钴锰酸锂三元正极材料 (0/497) 蓝蓝点点 2015-05-08 2015-05-08 09:33:58 by 蓝蓝点点
[MS] [已完结]怎样处理图片的背景? (6/2146) lgl615427 2011-06-09 2015-05-08 08:12:21 by 赛先生
[热点前沿 ] [已完结]氧在铂表面的吸附构型 (4/1849) hawk025 2014-12-11 2015-05-08 07:39:07 by Honorjian
[Vasp&Me ] [已完结]有关功函和吸附能关系疑问 (3/1026) shawwww 2015-05-07 2015-05-07 22:33:26 by shawwww
[MS] [已完结]求助W2C(碳化钨)的CIF文件,或者W2C的单晶的坐标值(xyz) (0/624) s102991 2015-05-07 2015-05-07 20:25:15 by s102991
[Vasp&Me ] [已完结]请问VASP 编译时需要的编译器和mpi去哪下载    ( 1 2 ) (12/1767) wd12309812 2015-05-05 2015-05-07 18:07:24 by wd12309812
[Siesta& ] [已完结]NiO 单胞坐标以及NiO(111)面的建立-siesta或者高斯 (6/995) minmin_0082003 2015-05-07 2015-05-07 17:27:20 by 卡开发发
[Vasp&Me ] [已完结]vasp操作出现的问题 (6/773) ming_xue 2015-04-30 2015-05-07 15:48:35 by ming_xue
[Vasp&Me ] [已完结]请问vasp已经编译成功后,再更改makefile参数编译失败,是否对可执行程序造成影响 (2/267) wd12309812 2015-05-07 2015-05-07 14:31:42 by wd12309812
[MS] [已完结]做掺杂,castep截段能相关设置,求助    ( 1 2 ) (11/1433) dianfu 2015-05-06 2015-05-07 14:03:40 by dianfu
[Vasp&Me ] [已完结]Vasp中任务运行不了 (1/750) 世界我的 2015-05-07 2015-05-07 13:58:27 by skydark
[MS] [已完结]castep模块计算问题    ( 1 2 ) (10/2870) yuanlh 2015-04-16 2015-05-07 13:28:56 by yuanlh
[Vasp&Me ] [已完结]如何通给同种但不同位置的元素加上不同的U值?? (2/466) 1533508874 2015-05-06 2015-05-07 13:02:31 by 1533508874
[Vasp&Me ] [已完结][关贴]FD-3M结构计算的弹性模量是否正确 (0/644) huterx 2015-05-07 2015-05-07 12:14:57 by huterx
[Vasp&Me ] [已完结]萤石IrO2的晶胞参数 (3/1529) yqq2008apple 2014-04-19 2015-05-07 11:49:53 by maoshanjun
[Vasp&Me ] [已完结]大家看看我这个PDOS图好奇怪啊 (2/362) 1533508874 2015-05-05 2015-05-07 09:14:20 by 1533508874
[Vasp&Me ] [已完结]这一句是什么意思? (1/328) 1533508874 2015-05-06 2015-05-07 09:13:38 by 1533508874
[MS] [已完结]materials studio 安装问题,求大神指点!!!急急急 (5/839) cqf19940204 2015-05-06 2015-05-07 08:45:38 by alenzhang
[MS] [已完结]vasp与castep对K点的取值要求 (2/2249) 叶仙儿 2013-10-30 2015-05-07 05:27:14 by jameshzd
[MS] [已完结]结构优化过程中,Be晶格常数变化异常? (2/694) kuner 2015-04-27 2015-05-07 00:01:13 by kuner
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