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[热点] 纳米粒子粒径的测量 枝上柳绵吹又少 2026-01-15 刚刚
[MS] [关贴]【求助】原子间相互作用能! (2/283) liang7035 2010-12-23 2011-04-09 16:56:05 by mittoefl
[MS] 【分享】Vacuum (真空)说明分享 (评阅+2) (3/564) guolianshun 2010-09-26 2011-04-09 16:24:09 by susie8642
[Vasp&Me ] 【求助】新手求助!运行完vasp之后poscar文件没有重写 (4/1194) lele0202 2009-05-25 2011-04-09 13:30:42 by youzhizhe
[MS] 【求助】如何在MS中将氢分子加在Mg表面上? (5/1122) liancsh 2011-04-08 2011-04-09 11:26:32 by houfeifan
[Vasp&Me ] 【求助】VASP计算 (3/760) qnsyhanjiu 2010-05-20 2011-04-09 11:10:26 by tider
[Vasp&Me ] 【求助】VASP进行优化的时候的按什么顺序来优化? (3/905) hzn1106 2010-05-07 2011-04-09 11:03:07 by tider
[MS] 【求助】为何两种结构计算出来的结果不一样? (3/464) chzhmei 2011-04-08 2011-04-09 10:40:22 by chzhmei
[Vasp&Me ] 【求助】vasp 的iINCAR设置 (2/286) wangla 2011-04-08 2011-04-09 10:09:51 by tider
[Abinit] 【求助】请问abinit能否计算超导体费米面 (0/184) tanxingyi2 2011-04-09 2011-04-09 10:08:31 by tanxingyi2
[MS] 【求助】求第一性原理,密度泛函等相关学习资料 (3/606) luoluoasdf 2011-04-07 2011-04-08 21:47:04 by youzhizhe
[MS] 【求助】请问PBE和PW91有何区别 (7/4630) crystalgirl1 2011-04-01 2011-04-08 20:48:36 by souledge
[Vasp&Me ] 【求助】请教 在vasp中进行DFT计算时 分子诱导产生的偶极的作用范围是多少 (0/433) stewart1922 2011-04-08 2011-04-08 20:44:05 by stewart1922
[QE(Pwsc ] 【求助成功】这样的relax结果对么? (6/721) feierxide 2011-04-08 2011-04-08 20:36:29 by souledge
[Vasp&Me ] 【求助】如何画能带图 (0/2179) wangla 2011-04-08 2011-04-08 20:19:09 by wangla
[MS] 【求助】计算下PbSe的导带价带位置,用那个板块啊? (8/633) guolianshun 2011-04-07 2011-04-08 20:00:06 by guolianshun
[MS] 【求助】这种优化结果收敛了吗? (5/791) stonezhoujun 2011-03-08 2011-04-08 19:16:14 by dlthl
[MS] 【求助成功】这怎么就收敛了呢?    ( 1 2 ) (10/1415) lzl8181 2010-11-02 2011-04-08 19:14:37 by dlthl
[Vasp&Me ] 【求助】有人用VASP5.2计算过声子谱吗? (8/1464) zhang668 2011-04-07 2011-04-08 17:13:32 by zhang668
[Vasp&Me ] 【求助】初始磁距的设置 (0/326) wangla 2011-04-08 2011-04-08 17:11:32 by wangla
[MS] 【求助】Dmol3结构优化后计算能量时出现的问答题 (3/761) chenkejuan 2011-04-08 2011-04-08 16:58:11 by Andyzd
[MS] 【求助】哪位仁兄有castep做磁性计算的资料 (1/327) btvipvip 2009-11-22 2011-04-08 16:57:59 by luobenhua
[其他] 【求助】磁性计算软件 (5/959) 拓海1627 2011-03-27 2011-04-08 16:53:04 by luobenhua
[Vasp&Me ] 【求助】怎么画能带图 (0/388) wangla 2011-04-08 2011-04-08 16:52:04 by wangla
[其他] 【求助】yni2b2c 各个原子的参数谁知道呢 (4/316) wuyan070987 2011-04-08 2011-04-08 16:47:28 by wuyan070987
[MS] 【求助】如何用castep计算某一能量区间内的电荷密度 (评阅-1) (4/970) hiyangyue 2011-04-07 2011-04-08 16:38:55 by hiyangyue
[MS] 【求助成功】关于mpi的问题 求助成功 (2/376) ahu1221 2011-04-07 2011-04-08 16:10:48 by ahu1221
[MS] 【求助】分子动力学 弛豫 某结构 (0/968) tc1788 2011-04-08 2011-04-08 16:10:28 by tc1788
[Vasp&Me ] 【求助】求教计算下PbSe的导带价带位置,用那个板块啊?谢谢指教啊? (5/580) guolianshun 2011-04-07 2011-04-08 16:07:04 by guolianshun
[MS] 【求助】MS计算能带出错 (2/618) 小小中 2011-04-07 2011-04-08 15:23:53 by 火柴天堂7909
[Siesta& ] 【求助】ATOM 做势有问题, 请大家帮忙 (3/805) provels 2011-03-15 2011-04-08 15:10:59 by ifmc1234
[其他] 【求助成功】由ICSD直接导入MS的方法    ( 1 2 ) (14/1713) 蜀中山鹰 2011-03-16 2011-04-08 14:33:33 by xk6891
[Vasp&Me ] 【求助】电荷密度图分析 (金币≥10)(15/426) mingyan988 2010-11-26 2011-04-08 14:24:20 by enola
[MS] 【求助】castep中的Optical Permittivity和DC Permittivity (3/1090) spring5908 2010-05-17 2011-04-08 14:21:17 by spring5908
[Vasp&Me ] 【求助】pdos高斯展开作图 (4/975) 江山2010 2011-04-08 2011-04-08 14:11:17 by gmy1990
[Vasp&Me ] 【求助】RWIGS和ISMEAR做态密度如何设 (7/1525) ustbwgs 2011-04-06 2011-04-08 13:46:00 by dwma
[其他] 发金币了 (28/1048) qnsyhanjiu 2010-11-04 2011-04-08 13:44:15 by sunyang1988
[Vasp&Me ] 【求助】有关相图 (1/359) wanglei200 2011-04-01 2011-04-08 11:27:45 by fengshiquan
[Vasp&Me ] [关贴]【其他】哦,这样啊 (0/106) Gina88 2011-04-08 2011-04-08 10:05:45 by Gina88
[其他] 【求助】分子静力学软件 (0/635) zxling 2011-04-08 2011-04-08 10:01:30 by zxling
[其他] [关贴]【求助】求一篇文献 谢谢 (0/444) juty136 2011-04-08 2011-04-08 09:47:35 by juty136
[MS] 【求助】建模 (0/228) 朱雪婷 2011-04-08 2011-04-08 08:45:42 by 朱雪婷
[MS] 【求助】dmol算计算结果,请大家看下讨论讨论。 (6/494) guolianshun 2011-04-02 2011-04-08 08:16:36 by guolianshun
[MS] 【求助】计算IR很长时间路径不动 (0/129) yaoyinhua 2011-04-08 2011-04-08 08:14:11 by yaoyinhua
[MS] 【求助】模型优化能量上升的问题 (3/443) ysdxkangjie 2011-04-07 2011-04-08 07:41:49 by ysdxkangjie
[其他] 【求助】请教一个关于交换-相关效应的问题 (2/497) zmrright 2011-03-23 2011-04-07 21:49:42 by zmrright
[其他] 【求助】二氧化钛的第一性原理 (1/507) zhangliya 2011-04-07 2011-04-07 21:13:04 by stractor
[MS] 【求助】弱弱的问下:能否用MS模拟金属和金属氧化物的置换反应呢? (1/163) s102991 2011-03-29 2011-04-07 20:59:08 by s102991
[MS] 【求助】CASTEP几何优化 能量 (6/1869) dlthl 2011-03-06 2011-04-07 20:30:40 by hecking
[Vasp&Me ] 【求助】求 defvector.f 小程序 (0/630) wujuying 2011-04-07 2011-04-07 20:07:50 by wujuying
[Abinit] 【分享】6.6.2出来了,同时带windows版 (评阅+1) (2/404) huangye2001 2011-04-07 2011-04-07 14:31:42 by fzx2008
[MS] 【求助】castep如何计算某一能量范围内的电荷密度图 (0/191) hiyangyue 2011-04-07 2011-04-07 13:47:53 by hiyangyue
[MS] 【求助】TiO2的红外计算 (6/564) zzjzjnb 2010-04-28 2011-04-07 11:40:14 by yaoyinhua
[MS] 【求助】请教!!!各位高手希望能解决小弟的麻烦!!!! (4/578) superfcc 2010-10-27 2011-04-07 11:18:32 by franch
[Vasp&Me ] 【求助】VASP 计算磁学性质时出现错误 (3/1364) 学员GfVvwa 2011-03-16 2011-04-07 09:36:32 by 贺仪
[MS] 【求助】建模问题 (6/657) 朱雪婷 2011-04-06 2011-04-07 08:31:04 by 朱雪婷
[Vasp&Me ] 【求助成功】DFT+U 大体系relax 问题 (4/622) leoaqu 2011-03-16 2011-04-07 01:21:32 by leoaqu
[MS] 【求助】IR spectrum分析 (9/2252) B.C.Wang 2009-09-17 2011-04-06 22:18:37 by yaoyinhua
[MS] 【求助】大家计算IR and Raman spectra 一般在什么样的设置下需要多久时间? (1/406) Excaliburn 2011-03-07 2011-04-06 22:14:21 by yaoyinhua
[MS] 【求助】关于DMol3 收敛阈值 (4/1822) guohui_Hao 2011-03-09 2011-04-06 22:13:10 by yaoyinhua
[MS] 【求助】CASTEP计算IR问题 (0/289) yaoyinhua 2011-04-06 2011-04-06 21:23:40 by yaoyinhua
[Vasp&Me ] 【求助】新手求:力学性质或者弹性常数的计算实例 (0/333) dyc_2008 2011-04-06 2011-04-06 20:36:18 by dyc_2008
[Vasp&Me ] 【求助完毕】VASP5.2费米能级 (10/2623) Gina88 2011-04-03 2011-04-06 19:38:57 by 贺仪
[Vasp&Me ] 【求助】WARING:Sub-Space-Matrix is not hermitian (1/509) dyc_2008 2011-04-05 2011-04-06 18:43:25 by hakuna
[Siesta& ] 【求助】siesta 作结构优化,出现小问题。 (0/339) qiqi2926 2011-04-06 2011-04-06 16:22:32 by qiqi2926
[Vasp&Me ] 【求助】警告:您的能带数太少. (2/226) dyc_2008 2011-04-05 2011-04-06 16:07:07 by goldenfisher
[MS] 【求助】请问CASTEP中IR是计算材料的红外光谱吗 (2/1760) yaoyinhua 2011-04-05 2011-04-06 15:28:37 by yaoyinhua
[MS] 【求助】MS5.5队列问题 (7/745) sikasun 2011-04-01 2011-04-06 15:17:50 by sikasun
[MS] 【求助】castep怎么计算完了,显示计算数据下载失败呀?我就在自己电脑上算的,谢谢 (1/670) huangye2001 2011-04-06 2011-04-06 13:34:00 by zzy870720z
[Abinit] 【求助】Abinit 网站上不去了 (1/335) haiw201 2011-04-06 2011-04-06 13:31:58 by zzy870720z
[Vasp&Me ] 【求助完毕】气相自由O2的振动波数文献值1600,我的只有1100。 (9/1299) cenwanglai 2011-03-30 2011-04-06 13:09:01 by cenwanglai
[MS] 【求助】在计算得到吸收图时为何横坐标是频率的单位,而不是波长的单位呢?比如多少纳 (2/319) liuy1235 2011-04-05 2011-04-06 11:23:19 by liuy1235
[Siesta& ] 【求助】有人用siesta做stm模拟吗?? (4/699) smartly 2010-08-17 2011-04-06 11:09:55 by fengshiquan
[Siesta& ] 【求助】siesta的Vibra,计算的结果用xcrysden作图 (2/351) smartly 2010-08-30 2011-04-06 11:03:44 by fengshiquan
[Siesta& ] 【求助】不同版本的siesta优化结构,定性问题是一致的吗? (2/411) smartly 2010-09-16 2011-04-06 10:55:46 by fengshiquan
[MS] 【求助】castep收敛性测试与geo-optimiz的区别 (0/469) susie8642 2011-04-06 2011-04-06 10:52:36 by susie8642
[MS] 【求助】这句话的意思 (2/263) wunianleng 2011-03-31 2011-04-06 10:33:21 by luobenhua
[Siesta& ] 【求助】请问用siesta算输运怎么建模啊 我是搞石墨烯 (7/1590) zhangzhaojin 2010-09-16 2011-04-06 10:28:12 by fengshiquan
[Siesta& ] 【求助】如何算adsorption energy ? (5/1549) smartly 2010-07-25 2011-04-06 10:20:35 by fengshiquan
[MS] 【求助】表面原子扩散 (4/1471) w2056275 2011-03-14 2011-04-06 09:36:04 by ellsaking
[MS] 【求助】internal error是什么原因 (2/229) chenkejuan 2011-03-30 2011-04-06 08:30:49 by zzy870720z
[Siesta& ] 【求助】关于用ATK计算透射光谱 (7/1287) qnsyhanjiu 2011-03-24 2011-04-06 08:27:44 by qnsyhanjiu
[MS] 【求助】Error: Parameter "^M" not found in current command tree path. (1/241) chenxiankai 2011-04-05 2011-04-06 00:17:59 by zzy870720z
[MS] 【求助】关于MS#2和#3的错误问题 (3/991) ahu1221 2011-04-03 2011-04-06 00:09:35 by zzy870720z
[MS] 【求助】CASTEP突然歇停的奇怪现象 (5/1402) dkjiaoyang 2011-04-03 2011-04-05 23:40:46 by dkjiaoyang
[Vasp&Me ] 【求助】求助vasp5.2.11源码 (0/485) zhxd1028 2011-04-05 2011-04-05 23:17:26 by zhxd1028
[Siesta& ] 【求助】ATK自洽问题(急求) (3/544) qnsyhanjiu 2011-03-25 2011-04-05 21:46:40 by franch
[Siesta& ] 【求助】我在用ATK做自洽计算的时候,出现如下的错误: (3/883) qnsyhanjiu 2011-03-21 2011-04-05 20:31:33 by franch
[MS] 【求助】非常简单的调不出单晶体晶胞问题 (1/388) iceaiai 2011-03-14 2011-04-05 20:04:58 by franch
[MS] 【求助】castep计算成功,但提示有warnings (3/626) xmc8362 2010-08-02 2011-04-05 19:00:09 by 尹珺加油
[Siesta& ] 【求助】鎵和铟GGA和LDA 赝势文件 (3/435) xsw841020 2010-11-18 2011-04-05 18:43:38 by fengshiquan
[其他] 【求助】能带图能否看出直接带隙与间接带隙? (2/3505) 夕阳西下 2011-03-15 2011-04-05 17:58:23 by 尹珺加油
[Vasp&Me ] 【求助】各位画态密度的时候是用DOSCAR的数据还是用PROCAR的数据啊? (8/1563) Gina88 2011-04-04 2011-04-05 17:32:18 by 夕阳西下
[MS] 【求助】计算能带结构失败,请问原因,谢谢! (4/1101) 尹珺加油 2011-04-01 2011-04-05 17:26:35 by 尹珺加油
[MS] 【求助】DMol3中的dynamic (1/554) linldq 2011-03-20 2011-04-05 17:05:53 by franch
[Vasp&Me ] 【求助成功】结构优化之前,结果比较好;结构优化之后,基态与文献报道不符 (6/1524) Prettyswan 2011-03-14 2011-04-05 16:59:06 by franch
[MS] 【求助】做毕设用ms计算关于InN方面的,哪位大虾知道它的坐标(icsd参数)吗 (4/807) jqb040789 2011-03-25 2011-04-05 11:41:24 by icyspace
[Siesta& ] 【求助】关于参数PAO.EnergyShift (1ST强帖+1)(3/1348) hitchar514 2011-04-04 2011-04-05 10:47:07 by hitchar514
[Vasp&Me ] 【求助】ISIF设置的问题 (6/1785) wanglei200 2011-04-03 2011-04-05 09:33:10 by valenhou001
[Siesta& ] 【求助】带电粒子的计算 (2/472) wangsong1016 2011-03-16 2011-04-05 09:23:46 by 锐利的碎片
[Vasp&Me ] 【求助】求助用哪种小程序,如何提取BAND数据,画能带图。急!!!!!!!!!! (3/1170) 极速小木虫 2011-03-16 2011-04-05 00:14:09 by sunyang1988
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