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[热点] 博士申请都是内定的吗? 青海清 2025-12-18 刚刚
[Siesta& ] 【求助】运行transiesta时候出现的一个问题 (4/830) yashumimi 2011-03-07 2011-03-08 09:42:11 by zhangguangping
[MS] 【求助】很急!!!请各位高手帮忙解决一下! (3/503) 05111034 2010-07-16 2011-03-08 09:33:11 by qiudong1009
[QE(Pwsc ] 【求助】vc-relax得到的晶格常数偏小 (7/1758) skyscorpioa 2011-01-30 2011-03-08 09:22:30 by souledge
[MS] 【求助】一个Alq3晶体结构 (0/309) nww346 2011-03-08 2011-03-08 09:06:34 by nww346
[MS] 【求助】l联络错误 (0/862) zhenfeili 2011-03-08 2011-03-08 08:50:57 by zhenfeili
[Vasp&Me ] 【求助】对晶体结构驰豫优化,dE出现波动,正常吗? (0/201) xiaowu787 2011-03-08 2011-03-08 08:42:30 by xiaowu787
[MS] 【求助】core level spectroscopy 是什么 (1/701) Excaliburn 2011-03-07 2011-03-07 21:09:44 by identation
【讨论】dangling bond 与 gap states 讨论 (评阅+2) (7/1931) dead_soul 2009-01-08 2011-03-07 17:16:13 by fswjch
[MS] 【求助】MS怎么看能带在是空间的投影? (0/246) 贺仪 2011-03-07 2011-03-07 17:08:41 by 贺仪
[MS] 【求助】为什么用outmol中数据画出的能带和从能带图中输出数据得到的结果不同?? (1/405) ddang100 2011-03-04 2011-03-07 16:30:01 by ddang100
[MS] 【其他】自由能变化计算 (4/683) 5858797 2010-11-23 2011-03-07 15:46:33 by liujuan8704
[Siesta& ] 【求助】H2 Binding Energy@SIESTA    ( 1 2 ) (13/1875) leila3409 2011-02-28 2011-03-07 12:40:12 by leila3409
[Siesta& ] 【原创】ATK已经发布了11.2的最新版本 (评阅+3) (1/741) lxmn 2011-03-07 2011-03-07 11:57:19 by zzy870720z
[Abinit] 【求助】关于对称群的问题? (2/530) hbnuwangshuling 2011-03-06 2011-03-07 11:17:27 by hbnuwangshuling
[MS] 【求助】MS老是出现不明错误?高手帮帮忙吧。。。 (1/356) freshman8185 2011-03-07 2011-03-07 10:07:28 by zzy870720z
[其他] 【分享】“第四届计算纳米科学与新能源材料国际研讨会”会议通知 (评阅+2) (3/1143) 顺水 2011-03-06 2011-03-07 10:02:47 by zzy870720z
[MS] 【求助】DMol3的说明给了两种TS的方法,有什么区别 (1/524) xiaojivan 2011-01-23 2011-03-07 08:40:11 by liancsh
[MS] [关贴]【分享】请问Casetep中内参数u是直接看到的还是算出来的,如果是算出来的,怎么算? (评阅-2) (0/171) jhniu8233 2011-03-06 2011-03-06 21:19:15 by jhniu8233
[MS] 【求助】spilling parameter如何翻译? (4/402) Hector8275 2011-01-10 2011-03-06 11:28:40 by D调幻想
[MS] 【求助】关于Dielectric function的计算与实际测量的介电频谱的关系 (7/1747) Hector8275 2011-03-01 2011-03-06 11:27:53 by D调幻想
[MS] 【求助】MS 只能安装在系统盘吗 (5/617) Excaliburn 2011-03-05 2011-03-06 11:13:13 by liancsh
[MS] 【求助】求论文《應用第一原理密度泛函理論研究鍍在過渡金屬上的單層石墨烯的能帶結構 (0/336) daybreak916 2011-03-05 2011-03-05 23:16:39 by daybreak916
[热点前沿 ] 【求助】非共线磁化的计算很难收敛么? (0/352) identation 2011-03-05 2011-03-05 23:03:27 by identation
[MS] 【求助】MS软件对显卡要求高吗?服务器需要再配显卡吗? (6/1300) avast2009 2011-03-04 2011-03-05 22:26:25 by dxcharlary
[Vasp&Me ] 【求助】vasp 算态密度的一个疑惑 (3/957) txf8378 2011-03-04 2011-03-05 21:57:56 by sunyang1988
[MS] 【求助】审稿人的意见是什么意思,怎么解决? (18/1526) iamkz 2011-03-02 2011-03-05 19:47:38 by feass2
[MS] 【求助】CASTEP-dynamic任务忽然失败,请帮忙分析下原因! (0/588) houfeifan 2011-03-05 2011-03-05 19:14:49 by houfeifan
[MS] 【求助】文献中这样构筑晶体是怎么操作的?(附图)    ( 1 2 ) (12/1323) proton00 2011-02-28 2011-03-05 12:11:56 by fineren
[MS] 【求助】materials studio 能做锂电池放电平台预测吗? (3/893) dingwei8108 2011-01-08 2011-03-05 10:45:50 by hello8128
[Siesta& ] 【求助】能带图横坐标中为什么总有特殊的K点? (8/2130) zcntydyd 2011-03-02 2011-03-05 10:44:46 by zcntydyd
[Vasp&Me ] 【求助】求USPP-LDA赝势文件potcar(VASP) (0/537) liushaking 2011-03-05 2011-03-05 10:38:05 by liushaking
[MS] 【求助】计算层错能 (3/925) stonesu 2010-06-22 2011-03-05 10:13:18 by gaods101@163
[Vasp&Me ] 【求助】如何计算层错能? (1/2942) dyc_2008 2010-12-27 2011-03-05 10:11:05 by gaods101@163
[QE(Pwsc ] 【求助】怎样看出体系Gamma点的每个频率对应的原子振动方向呢? (11/2100) xinqing98 2011-02-26 2011-03-05 08:42:54 by xinqing98
[MS] 【求助】大基组和小基组是如何区分的? (2/743) freshman8185 2011-03-04 2011-03-04 22:51:18 by stractor
[MS] 【求助】Mulliken电荷分布总和不为0是什么原因 (7/1898) liuhuan2017 2010-04-08 2011-03-04 20:31:05 by liujuan8704
[MS] 【求助】向各位大侠请教个MS操作的问题? (0/152) zh060702012 2011-03-04 2011-03-04 19:17:29 by zh060702012
[Vasp&Me ] 【求助】使用Phonopy结合Vasp计算声子,对于六角格子(R-3m)如何建立超晶胞 (0/467) sagiterszk 2011-03-04 2011-03-04 16:41:52 by sagiterszk
[MS] 【求助】请教合金的建模问题 (0/452) shxincui518 2011-03-04 2011-03-04 15:47:44 by shxincui518
[MS] 【求助】DFT计算问题 (3/417) mountwar 2011-03-04 2011-03-04 14:41:11 by zzy870720z
[Vasp&Me ] 【求助】结构优化之后的静态自洽计算    ( 1 2 ) (12/3508) 缺心眼桌 2011-02-28 2011-03-04 11:08:38 by bingmou
[MS] 【求助】MS,Forcite里面有个pressture (2/442) 5858797 2011-03-04 2011-03-04 10:23:29 by wp2178337
[QE(Pwsc ] 【求助】PWSCF非共线自旋怎么设定呀? (评阅+2) (3/864) identation 2010-09-07 2011-03-04 10:15:42 by feng.ustc
[其他] 【其他】爷们儿转正了    ( 1 2 ) (79/2287) gzqdyouxia 2011-01-17 2011-03-04 09:42:42 by hntc2000
[MS] 【求助】如何分析HOMO和LUMO (0/2222) lacyfxq 2011-03-04 2011-03-04 08:11:26 by lacyfxq
[Vasp&Me ] 【求助】能带结构和态密度不对应为什么? (3/980) ddang100 2011-03-03 2011-03-03 22:21:16 by bingmou
[MS] 【求助】Linux下MS的安装过程 (5/720) sss3012 2010-11-25 2011-03-03 21:21:56 by youzhizhe
[MS] 【求助】ms中amorphous cell的设置问题 (1/951) bluecmy 2011-03-03 2011-03-03 19:44:31 by qasd
[MS] 【求助】不同掺杂浓度的碳管比较 总能量有意义吗? (9/931) zhanglx8632 2011-03-02 2011-03-03 19:36:16 by 天之骄兔
[MS] 【求助】三种元素形成的化合物能计算弹性模量吗? (0/253) niexiaowu 2011-03-03 2011-03-03 19:01:43 by niexiaowu
[Siesta& ] 【求助】怎样用siesta实现TDDFT 计算? (3/1527) caqhero 2011-03-03 2011-03-03 18:34:16 by zhangguangping
[热点前沿 ] 【求助】LDA优化石墨层间距 (0/299) tongji888 2011-03-03 2011-03-03 17:03:48 by tongji888
[MS] 【求助】不小心删除了MS的任务文件,服务器上还在算 (0/369) xianggui7895 2011-03-03 2011-03-03 16:48:48 by xianggui7895
[MS] [专家] 【求助】vector velocity是什么东西? (0/630) dxcharlary 2011-03-03 2011-03-03 10:49:30 by dxcharlary
[MS] 【求助】Linux系统下MS4.4 (2/483) sss3012 2011-03-02 2011-03-03 10:28:33 by youzhizhe
[MS] 【求助】Mulliken charge 与formal ionic charge (2/435) Hector8275 2011-03-02 2011-03-03 10:07:50 by lzl8181
[Vasp&Me ] 【求助】K-S 方程的迭代解法 (10/1601) ss_kampf 2011-03-02 2011-03-03 09:00:19 by bingmou
[MS] 【求助】求固态P和P2O5的晶格常数和原子坐标 (3/727) kangli8165 2011-02-22 2011-03-02 22:08:32 by kangli8165
[MS] 【求助】突然出现程序消失但依然占据CPU的情况? (3/364) freshman8185 2011-03-02 2011-03-02 21:08:28 by zzy870720z
[MS] 【求助】安装后的MS不能计算是怎么回事 (2/384) qi-cheng 2011-03-02 2011-03-02 20:41:27 by mayim2008
[版务] [关贴]【其他】二零一一年二月份版主值日报道帖    ( 1 2 ) (18/783) zzy870720z 2011-02-13 2011-03-02 20:31:42 by bingmou
[Siesta& ] 【求助】两个概念的解释 (1/311) kaypu 2011-02-24 2011-03-02 19:34:24 by kaypu
[MS] 【求助】ms5在win7系统上怎么安装 (1/267) wuyan070987 2011-02-28 2011-03-02 19:29:16 by hw_zhong
[Vasp&Me ] 【求助】用第一原理可以计算晶粒尺寸与强度的定量关系吗? (1/158) zhanganping 2011-03-01 2011-03-02 17:19:50 by wutianhuan
[其他] [关贴]【原创】计算与实验科学工程国际会议ICCES2011 (0/245) dreamtrace 2011-03-02 2011-03-02 15:37:46 by dreamtrace
[Vasp&Me ] 【求助】怎么用晶胞和原子坐标等信息写POSCAR    ( 1 2 3 4 ) (38/2512) zugulitang 2011-02-25 2011-03-02 14:26:59 by feng.ustc
[MS] 【求助】如何Create the asymmetric unit cell? (0/220) mountwar 2011-03-02 2011-03-02 14:23:41 by mountwar
[MS] 【求助】dmol结果中轨道能级的零参考点是真空能级吗? (0/498) shengfengyu 2011-03-02 2011-03-02 10:12:21 by shengfengyu
[Vasp&Me ] 【求助】为什么运行vasp机器卡的厉害 (10/1534) gaods101@163 2011-02-28 2011-03-02 08:42:58 by gaods101@163
[MS] 【求助】如何计算比较相同分子两种构象的稳定性 (3/1863) mountwar 2011-03-01 2011-03-02 08:15:19 by cortny
[MS] 【求助】BN纳米片超晶格中的磁性! (1/315) lacyfxq 2011-02-27 2011-03-01 22:25:41 by 漂浮的萸
[MS] 【求助】求ms建立正确石墨烯模型的能带图 (2/588) 442175020 2011-02-27 2011-03-01 20:39:02 by 442175020
[MS] 【求助】请教固态磷P的笛卡尔坐标 (0/187) kangli8165 2011-03-01 2011-03-01 20:27:45 by kangli8165
[其他] 【求助】写毕业论文计算理论这部分怎么办 (4/1749) linldq 2011-02-28 2011-03-01 19:12:49 by linldq
[MS] 【求助】normal-conserving prseudopetential (2/350) zhanglx8632 2011-03-01 2011-03-01 16:13:16 by zhanglx8632
[MS] 【求助】如何引用MS帮助文件中的公式 (1/230) shengfengyu 2011-03-01 2011-03-01 15:52:04 by zzy870720z
[MS] 【求助】如何从DOS中看出形成的是西格玛键还是派键? (1/715) xiaojivan 2011-02-27 2011-03-01 15:33:27 by syongui
[Siesta& ] 【求助】.psf 的格式 (2/1088) leila3409 2011-03-01 2011-03-01 14:41:39 by leila3409
[MS] 【求助】计算失败和下载失败 (3/608) gengw07 2011-03-01 2011-03-01 11:47:15 by zyxme
[MS] 【求助】关于径向分布的做法 (0/290) mmily418 2011-03-01 2011-03-01 10:52:27 by mmily418
[MS] 【求助】谁有AgO、AgO2、ZnF2的结构数据不? (金币≥10)(1/20) wanqixin1982 2011-03-01 2011-03-01 09:37:41 by anin
[MS] 【求助】分子几何结构优化 (5/871) mountwar 2011-02-28 2011-02-28 23:13:57 by mountwar
[Abinit] 【求助】Ni的声子计算 (0/739) hhwj340 2011-02-28 2011-02-28 23:02:06 by hhwj340
[MS] 【求助】求material studio中help里的一个经典例子 (0/1047) freshman8185 2011-02-28 2011-02-28 17:01:49 by freshman8185
[MS] 【求助】分子ESPD atomic charges计算 (0/392) mountwar 2011-02-28 2011-02-28 16:36:43 by mountwar
[Vasp&Me ] 【求助】问大伙一个名词 (1/204) wanglei200 2011-02-28 2011-02-28 16:33:53 by putian
[MS] 【求助】利用DMol分子动力学怎么得到分子之间的径向分布距离 (1/372) mmily418 2011-02-28 2011-02-28 14:39:29 by mountwar
[MS] 【求助】discover在结构结构后保存文件时出错,什么原因? (1/238) yxl7016 2010-10-19 2011-02-28 13:47:08 by yxl7016
[Siesta& ] 【求助】请问如何用ATK计算输运性质呀? (1/616) qnsyhanjiu 2011-02-28 2011-02-28 11:27:16 by nh13
[MS] 【求助】gaussian模块计算出错 (0/360) mountwar 2011-02-28 2011-02-28 10:36:54 by mountwar
[Siesta& ] [讨论]一个输运问题 (评阅+1) (7/1115) redhaier 2009-01-06 2011-02-28 10:05:22 by qnsyhanjiu
[Vasp&Me ] 【求助】谁能帮我解释一下NBANDS如何设定的 (2/1045) gloomy2004 2011-02-26 2011-02-28 09:07:33 by enola
[MS] 【求助】请问计算单点能时用不用加磁? (13/1109) 薛金祥 2010-12-11 2011-02-27 23:23:25 by chenweiguang
[MS] 【求助】求固态磷P和五氧化二磷P2O5的空间群和不等价原子坐标 (2/537) kangli8165 2011-02-27 2011-02-27 22:09:43 by ahehyh
[MS] 【求助】origin画能带图的具体操作步骤! (2/1045) lacyfxq 2011-02-27 2011-02-27 16:45:14 by 贺仪
[其他] 【求助】怎样从cpmd计算结果中看到优化好的构型 (2/408) 皓儿165 2009-05-25 2011-02-27 16:29:14 by bingmou
[其他] 【求助】请问这个图是用什么软件画的? (9/1080) sw-2384 2011-02-26 2011-02-27 16:26:24 by bingmou
[Siesta& ] 【求助】siesta有一个老版本叫FDP吗? (0/406) 隆长江 2011-02-27 2011-02-27 16:21:21 by 隆长江
[Vasp&Me ] 【求助】为什么两次优化第一次收敛,同样的条件第二次不收敛? (6/1197) swx0789 2011-02-26 2011-02-27 16:10:58 by 贺仪
[其他] 【求助】急切求助量化计算基础知识 (1/464) jackyliuxing 2011-02-27 2011-02-27 09:39:18 by aylayl08
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