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[热点] 申博发邮件 Lmengk 2026-09-18 刚刚
[MS] 【求助】如何计算center of mass distance (2/1071) jijun7308 2010-07-15 2010-07-21 11:41:20 by jijun7308
[MS] 【求助】光学性质计算 (2/1043) zifengling2 2010-07-16 2010-07-21 11:05:13 by baihui1986
[其他] 【求助】关于摻杂,固溶和合金的区别 (0/309) ylyan 2010-07-21 2010-07-21 10:36:44 by ylyan
[MS] 已解决【求助】castep 的计算结果 (3/779) slz0811 2010-07-20 2010-07-21 10:17:55 by slz0811
[Siesta& ] 【求助】transiesta中关于轨道的问题    ( 1 2 ) (18/2379) zhangguangping 2010-07-06 2010-07-21 08:56:45 by zhangguangping
[热点前沿 ] 【求助】新人,TDOS和PDOS翻译成中文是什么,代表什么意思? (2/6131) delarzhang 2010-07-21 2010-07-21 08:18:06 by fzx2008
[MS] 【求助】ms4.0单机多核不能并行! (2/515) shxincui518 2010-07-20 2010-07-21 00:27:49 by shxincui518
[Siesta& ] 【求助】求siesta2.0或3.0的操作说明书 (8/1802) ybhhub 2010-01-28 2010-07-20 21:09:54 by zhangguangping
[Vasp&Me ] 【求助】大家看下这个程序是说明什么问题的? (0/225) 215215 2010-07-20 2010-07-20 20:25:27 by 215215
[Vasp&Me ] 【求助】求二维正方和六方晶格的简约布里渊区和特殊K点坐标 (1/4838) sunray55 2010-07-20 2010-07-20 18:25:53 by 锐利的碎片
[Siesta& ] 【求助】siesta3.0并行成功安装后不能并行的问题    ( 1 2 ) (15/2218) 雁儿霏霏 2010-04-20 2010-07-20 18:06:07 by zhangguangping
[QE(Pwsc ] 【求助】请教大家如何计算构型在溶液或熔融体环境中的振动? (0/298) didi5158 2010-07-20 2010-07-20 15:40:43 by didi5158
[MS] 【求助】单纯做二氧化钛掺杂的文献 (2/463) guolianshun 2010-07-19 2010-07-20 15:03:46 by guolianshun
[MS] 【求助】DMOL3中如何设置团簇自旋? (4/1284) yuanfang4123 2010-07-19 2010-07-20 13:04:37 by stractor
[QE(Pwsc ] 【求助】PWSCF (2/545) qphll 2010-07-20 2010-07-20 12:30:54 by 子虚乌有5388
[MS] 【求助】castep 和 VASP中的分子动力学有什么区别吗 (0/329) zhangying09 2010-07-20 2010-07-20 11:15:36 by zhangying09
[MS] 【求助】WO3的晶体结构 (2/486) tangxiaowei 2010-07-19 2010-07-20 10:30:01 by tangxiaowei
[MS] 【求助】收敛问题 (4/610) xuexue9990 2010-07-19 2010-07-20 10:27:14 by xuexue9990
[MS] 【求助】用CASTEP计算晶体时结构问题    ( 1 2 ) (10/3521) viplaji006 2010-07-18 2010-07-20 10:14:40 by viplaji006
[Vasp&Me ] 【求助】vasp 离子驰豫与电子自旋的关系    ( 1 2 ) (11/3069) sduliu 2010-07-15 2010-07-20 09:55:04 by carlaty
[MS] 【求助】Dmol 自由能 (0/385) zoumingying 2010-07-20 2010-07-20 08:50:31 by zoumingying
[MS] 【求助】能量问题 (5/544) wwgaochao 2010-07-14 2010-07-19 23:01:11 by wwgaochao
[Vasp&Me ] 【求助】如何模拟温度影响下的晶格结构相变 (6/2110) lxjuan 2010-07-14 2010-07-19 22:27:37 by lxjuan
[MS] 【求助】关于固溶体的第一原理计算模拟工作 (4/1100) liminfang 2010-07-15 2010-07-19 21:23:27 by encke
[MS] 【求助】計算BaTiO3出現的錯誤請幫幫我謝謝 (0/412) caretort 2010-07-18 2010-07-19 20:35:58 by caretort
[MS] 【求助】Dmol3中Zero point vibrational energy问题~ (4/1581) c_zhong 2010-07-07 2010-07-19 19:45:11 by zoumingying
[Siesta& ] 【求助】ATK计算电荷转移 (1/448) kaypu 2010-07-19 2010-07-19 17:17:10 by xhsh
[QE(Pwsc ] 【求助】求助QUANTUM-ESPRESSO的使用说明 (6/3526) 学员UKbkc5 2010-07-07 2010-07-19 16:25:01 by 锐利的碎片
[Vasp&Me ] 【求助】再问购买VASP问题,非常感谢 (1/537) wnn5195 2010-07-18 2010-07-19 15:23:54 by enola
[MS] 【求助】如何将.cell文件导入ms,并生成立体图?? (1/580) TYHB 2010-07-19 2010-07-19 15:15:19 by sjzxbe
[MS] 【求助】Dmol中怎样在后续计算中使用guess=read读初始猜测. (1/962) liuzlin 2010-07-18 2010-07-19 11:12:44 by yjmaxpayne
[MS] 【求助】模型对称性 (3/855) 眉峰 2010-07-18 2010-07-19 11:11:55 by 眉峰
[MS] 【求助】ms中模拟退火一直失败 (4/1493) zhongying111 2010-07-11 2010-07-19 10:51:50 by yjmaxpayne
[MS] 【求助】请问在Dmol里面运算生成的chk文件在那里可以找到? (1/234) liuzlin 2010-07-19 2010-07-19 10:44:46 by yjmaxpayne
[MS] 【求助】怎么去建立一个MS中没有的结构? (4/1051) zhaowh1987 2010-07-18 2010-07-19 10:35:20 by yjmaxpayne
[MS] 【求助】BTO禁带宽度 (3/653) 霍萌 2010-07-17 2010-07-19 09:39:53 by s20080718
[MS] 【求助】MS中空间群的选择?? (3/1765) clszxh02 2010-07-18 2010-07-19 09:24:58 by condensed
[MS] 【求助】安装ms 5.0的时候licence test 错误,请问为什么? (1/443) Excaliburn 2010-07-18 2010-07-19 09:13:10 by 眉峰
[Siesta& ] 【求助】求助调用ATK (1/355) maomao-666 2010-07-18 2010-07-19 07:56:04 by xhsh
[QE(Pwsc ] 【求助】生成赝势 (4/1304) 子虚乌有5388 2010-06-28 2010-07-18 21:27:36 by lono75
[MS] 【求助】CASTEP计算完成后尽然还有点问题。。。 (2/471) freshman8185 2010-07-18 2010-07-18 18:03:58 by zzy870720z
[MS] 【求助】phonon band structure在MS4.0中计算应如何设置 (0/457) wzh上善若水 2010-07-15 2010-07-18 18:01:05 by wzh上善若水
[Vasp&Me ] 【求助】纳米管的优化问题 (3/531) sduliu 2010-07-18 2010-07-18 17:35:56 by sduliu
[MS] 【求助】如何用castep处理铁电材料的几何优化 (1/581) byin 2010-07-18 2010-07-18 12:42:02 by lfhuang
[MS] 【求助】键能 (2/388) 学员NnOUhz 2010-07-16 2010-07-17 22:34:34 by 石油黑人
[Vasp&Me ] 【求助】VASP中带隙如何计算 (3/2830) jinhuan123 2010-07-17 2010-07-17 21:27:08 by cenwanglai
[MS] 【求助】Castep的运行问题 (1/291) 05111034 2010-07-14 2010-07-17 20:53:11 by cenwanglai
[其他] 【求助成功】请教吸附位的名称 (7/1023) feass2 2010-07-17 2010-07-17 19:47:57 by feass2
[MS] 【求助】关于电子密度的计算 (4/1027) freshman8185 2010-07-14 2010-07-17 19:44:32 by cenwanglai
[Vasp&Me ] 【求助】直接能隙 (9/2318) xiaojie7783 2010-07-16 2010-07-17 18:54:14 by guoguo3138
[MS] 【求助】MS在建模添原子时的问题??急求大侠帮助... (8/2178) clszxh02 2010-07-16 2010-07-17 17:49:17 by clszxh02
[MS] 【求助】氧吸附问题! (7/1544) liang7035 2010-06-03 2010-07-17 14:52:31 by xiaozhezhang
[MS] 【求助】Ti在castep中如何设置准确的自旋 (2/987) leillei 2010-07-17 2010-07-17 12:37:18 by leillei
[Siesta& ] 【求助】求助siesta的Ordern方法不能收敛的问题 (4/1259) caqhero 2010-07-13 2010-07-17 08:06:32 by wring9005
[MS] 【求助】A+B---C求过渡态 (9/1138) liujie5631 2010-07-07 2010-07-16 18:59:23 by lovemydog
[MS] 【求助】dmol搜索过渡态,计算完成,得到的过渡态没有虚频? (2/1266) tptcm 2010-07-15 2010-07-16 17:28:35 by tptcm
[MS] 【求助】castep能确定某原子周围平均静电势吗? (4/1415) carlaty 2010-07-14 2010-07-16 16:55:02 by carlaty
[MS] 【求助】Ni掺杂带隙问题? (4/1385) dyk325 2010-07-14 2010-07-16 10:00:50 by dyk325
[MS] 【求助】关于dmol的过渡态搜索 (2/1026) charityqi 2010-07-13 2010-07-16 09:58:39 by lovemydog
[MS] 【已解决】MS 构建的大分子如何粘贴到word? (5/884) wjqhp 2010-07-16 2010-07-16 09:18:33 by xlcwl04037105
[MS] 【求助】帮忙看看我的计算是否已收敛?    ( 1 2 ) (14/1646) freshman8185 2010-07-13 2010-07-16 07:26:14 by zyj8119
[MS] [关贴]【求助】求助文献 (0/165) meimeinn 2010-07-15 2010-07-15 23:08:51 by meimeinn
[MS] 【求助】大家看看这个结构 (9/1584) guolianshun 2010-07-15 2010-07-15 20:45:05 by stractor
[MS] 【求助】电脑配置问题 (9/853) shelay 2010-07-13 2010-07-15 18:20:54 by shelay
[热点前沿 ] 【其他】关于多步反应速控步骤问题 (8/3779) 肖湘 2010-07-14 2010-07-15 18:17:57 by lfhuang
[MS] 【求助成功】电脑里不显示Material Studio新建的文件夹 (4/1160) liujie5631 2010-07-15 2010-07-15 16:22:15 by zodlee
[MS] 【求助】求资深的虫子帮助 (4/568) 283208234 2010-07-14 2010-07-15 13:03:07 by valenhou001
[MS] 【求助】请问一下有没有人知道表面重构怎么建模型 (9/2552) pashanhu105 2010-06-01 2010-07-15 13:01:55 by valenhou001
[Vasp&Me ] 【求助】gcc编译 (1/252) zjuer 2010-07-15 2010-07-15 12:44:04 by lfhuang
[其他] 【求助】大家做计算,都用什么服务器呢? (3/737) charityqi 2010-06-30 2010-07-15 11:57:48 by shelay
[MS] 【求助成功】怎样上传图像 (6/761) guolianshun 2010-07-15 2010-07-15 11:34:00 by guolianshun
[MS] 【求助成功】如何从MS服务器上手动将计算结果导入到单机上? (7/1992) 天棚元帅 2010-03-04 2010-07-15 11:02:18 by 天棚元帅
[MS] 【求助】MScastep 怎样输出满足文章要求的清晰结构图 (1/454) 随心意 2010-07-15 2010-07-15 10:22:49 by zzy870720z
[MS] 【求助】如何查看晶体内坐标u? (4/1918) 目光之城 2010-07-12 2010-07-15 10:02:37 by calos818
[MS] 【求助】建模问题 (6/1638) wwgaochao 2010-06-29 2010-07-15 09:58:40 by aylayl08
[MS] 【资源】material studio 学习的几个好课件    ( 1 2 ) (评阅+1) (13/2852) yizhaog 2009-08-24 2010-07-15 09:54:27 by guolianshun
[其他] 【求助】求助- 第一原理热力学方法 (2/461) hbl626 2010-07-14 2010-07-15 00:15:50 by goldenfisher
[MS] 【求助】电子密度问题请教 (6/1454) shelay 2009-09-07 2010-07-14 22:09:05 by freshman8185
[MS] [专家] 【求助】vamp当中的ts search为什么不能计算晶体的结构相变呢,困难在哪? (0/346) dxcharlary 2010-07-14 2010-07-14 17:50:35 by dxcharlary
[MS] 【求助】ms中如何调出过程中的结构参数 (8/1594) charityqi 2010-06-22 2010-07-14 17:46:51 by guolianshun
[MS] 【其他】硅晶体内参杂一个铁原子那种情况下最稳定    ( 1 2 ) (18/3901) 天天人间 2010-03-29 2010-07-14 17:43:47 by guolianshun
[MS] 【求助】dmol3 算电子态 (0/219) number1xu 2010-07-14 2010-07-14 16:11:40 by number1xu
[其他] 【求助】mpich2 (6/1281) 子虚乌有5388 2010-07-13 2010-07-14 12:25:19 by 子虚乌有5388
[MS] 【求助】用material studio 简化拓扑结构 (2/794) coyboy1 2010-07-13 2010-07-13 20:52:51 by coyboy1
[MS] 【求助】怎么计算受主能级和杂质形成能 (1/455) chzhmei 2010-07-13 2010-07-13 20:17:53 by stractor
[Siesta& ] 【求助】transiesta计算中计算LDOS和PDOS的问题【完结】 (0/900) zhangguangping 2010-07-13 2010-07-13 18:55:34 by zhangguangping
[Siesta& ] 【求助】siesta2.0.2 安装有些警告 (4/1215) njuxyh 2010-07-13 2010-07-13 16:08:54 by njuxyh
[Vasp&Me ] 【求助】在算neb时,无势垒这样正常吗?有这种情况发生吗? (5/1978) wup123 2010-07-12 2010-07-13 15:46:47 by wup123
[其他] 【分享】《量子力学》图书 (评阅+2) (2/500) firsttaojun 2010-05-28 2010-07-13 15:11:47 by jhtao
[其他] 【求助】浓度掺杂或者混合掺杂怎么计算 (2/578) dalongmao 2010-07-12 2010-07-13 15:03:23 by zyg3395
[MS] 【求助】castep能带计算    ( 1 2 ) (12/1632) scq123 2010-06-17 2010-07-13 14:17:48 by scq123
[MS] 【求助】怎样在MS里用已知参数导出图形? (6/1054) leafting 2010-07-12 2010-07-13 12:06:57 by leafting
[热点前沿 ] 【原创】Reduced density matrix functional theory (RDMFT) for solids (评阅+2) (2/500) 锐利的碎片 2010-07-07 2010-07-13 09:55:01 by valenhou001
[Siesta& ] 【求助】请问semicore怎么理解 (5/2577) corbin 2010-07-12 2010-07-13 09:20:06 by dalongmao
[MS] [关贴]【求助】二氧化钛吸附模型 (评阅-3) (2/433) guolianshun 2010-07-12 2010-07-12 23:28:03 by chensxxy
[MS] 【求助】关于K points设置的问题? (6/1254) freshman8185 2010-07-12 2010-07-12 22:52:48 by freshman8185
[MS] 【求助】原子位置图是用什么软件画的? (2/372) carlaty 2010-07-12 2010-07-12 22:06:12 by fzx2008
[MS] 【求助】CASTEP中remote view打不开是怎么回事 (1/455) yrx19861111 2010-07-12 2010-07-12 22:03:00 by fzx2008
[其他] 【求助】格位能 (0/176) 天天人间 2010-07-12 2010-07-12 20:57:40 by 天天人间
[MS] 【求助】硬质合金与高速钢如何建模 (0/283) xmc8362 2010-07-12 2010-07-12 20:56:51 by xmc8362
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