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[热点] 售一区SCI文章T0P,我:8O.551.O54,科目全,可十急 1uaZt2kAZj2S 2026-11-01 刚刚
[Siesta& ] 【求助】siesta的Vibra,计算的结果用xcrysden作图 (2/446) 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? (2/551) 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 (0/538) susie8642 2011-04-06 2011-04-06 10:52:36 by susie8642
[MS] 【求助】这句话的意思 (2/347) 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 (7/1985) zhangzhaojin 2010-09-16 2011-04-06 10:28:12 by fengshiquan
[Siesta& ] 【求助】如何算adsorption energy ? (5/1904) smartly 2010-07-25 2011-04-06 10:20:35 by fengshiquan
[MS] 【求助】表面原子扩散 (4/1790) w2056275 2011-03-14 2011-04-06 09:36:04 by ellsaking
[MS] 【求助】internal error是什么原因 (2/313) 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 (7/1507) 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. (1/340) 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 (3/1250) 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 (5/1771) dkjiaoyang 2011-04-03 2011-04-05 23:40:46 by dkjiaoyang
[Vasp&Me ] 【求助】求助vasp5.2.11源码 (0/602) zhxd1028 2011-04-05 2011-04-05 23:17:26 by zhxd1028
[Siesta& ] 【求助】ATK自洽问题(急求) (3/719) 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: (3/1185) 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 (1/467) 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 (3/766) 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 (3/567) 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? (2/3669) 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? (8/2316) 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! (4/1343) 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 (1/658) 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 (6/2050) 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 (4/1034) 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)(3/1604) hitchar514 2011-04-04 2011-04-05 10:47:07 by hitchar514
[Vasp&Me ] 【求助】ISIF设置的问题 (6/2201) wanglei200 2011-04-03 2011-04-05 09:33:10 by valenhou001
[Siesta& ] 【求助】带电粒子的计算 (2/604) 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!!!!!!!!!! (3/1440) 极速小木虫 2011-03-16 2011-04-05 00:14:09 by sunyang1988
[MS] 【求助】请问:用MS怎样构建水合物?例如:五水硫酸铜 (1/335) 蜀中山鹰 2011-03-22 2011-04-05 00:11:36 by sunyang1988
[MS] 【求助】ms下硅晶体空位运动 (0/285) darmer 2011-04-04 2011-04-04 20:52:22 by darmer
[其他] 【求助】求文章的题名 (1/284) number1xu 2011-04-04 2011-04-04 17:47:38 by acridine
[MS] 【求助】服务器上提交任务计算失败 (4/1044) fengshiquan 2011-04-02 2011-04-04 16:59:04 by fengshiquan
[MS] 【求助】band gap (1/534) ly958 2011-03-21 2011-04-04 16:40:54 by ly958
[MS] 【求助】求助linux系统下的Dmol5.5 (3/610) wang1234wxj 2011-03-24 2011-04-04 16:40:14 by zzy870720z
[Siesta& ] 【求助】在计算Transmission spectrum的时候,怎么区分自旋向上和向下的呢? (3/797) qnsyhanjiu 2011-03-22 2011-04-04 16:40:04 by qnsyhanjiu
[Vasp&Me ] 【求助】二维纳米材料BNC态密度 (3/1077) hechaoyu 2011-03-30 2011-04-04 16:38:45 by xiao72379
[MS] 【求助】ultrasoft和norm-conserving赝势对能带态密度的影响? (1/1957) freshman8185 2011-04-03 2011-04-04 15:41:49 by jinzhulin000
[Siesta& ] 【求助】ATK中计算晶体单胞时的K点设置问题,谢谢! (1/709) luckyheizi 2011-04-04 2011-04-04 13:28:36 by 欧阳岱林
[其他] 【求助】直接法计算声子谱问题 (1/379) stractor 2011-04-01 2011-04-04 12:49:56 by franch
[MS] 【求助】可以用几个CPU (8/1006) interwc 2011-04-01 2011-04-04 10:45:06 by 剑魄诗魂
[MS] 【求助】计算弹性模量和泊松比 (8/4171) 蝶舞九天 2011-04-01 2011-04-04 00:04:01 by cash_ms
[MS] 【求助】请问在MS中如何做替位结构呢 (0/218) ahu1221 2011-04-03 2011-04-03 22:59:52 by ahu1221
[MS] 【求助】高斯 ESP (5/1547) mountwar 2011-04-02 2011-04-03 22:54:44 by zyj8119
[Vasp&Me ] 【求助】vasp4.6编译lib时出现错误求助 (0/965) 王彦照 2011-04-03 2011-04-03 21:21:57 by 王彦照
[MS] [关贴]【求助】ms下建模的一些问题 (评阅-2) (1/685) llg1987 2011-04-03 2011-04-03 19:53:05 by franch
[MS] 【求助】求助用MS建酸性溶液环境 (3/566) baileylee 2011-03-31 2011-04-03 19:46:01 by fds329
[Abinit] 【求助】安装abinit-6.2.3出现的新问题?请教 (5/2104) frank_zhan 2010-10-02 2011-04-03 18:54:56 by mazuju028
[MS] 【求助】关于态密度的一个简单的问题 (2/1071) water_水 2011-04-02 2011-04-03 16:27:10 by mazuju028
[MS] [专家] 【原创】CASTEP下跑MD大模型时碰到的问题及解决方法 (评阅+3) (5/2376) souledge 2011-01-10 2011-04-03 15:26:55 by llg1987
[其他] 【求助】专业的分类 (0/206) llg1987 2011-04-03 2011-04-03 15:17:26 by llg1987
[MS] 【求助】模拟CO在Pd(110)面的吸附问题 (3/1179) hanpeng972 2011-04-01 2011-04-03 13:38:29 by hanpeng972
[其他] 【求助】如何显示晶胞结构中的原子编号与空间坐标? (6/1655) zyblhyzyx 2011-04-02 2011-04-03 12:48:25 by 半熟的小苹果
[Siesta& ] 【求助】双分子电流 (0/463) 天地沙鸥 2011-04-03 2011-04-03 10:36:50 by 天地沙鸥
[热点前沿 ] 【求助】第一性原理计算质量密度 (1/422) bwc197892 2011-04-03 2011-04-03 10:18:31 by franch
[其他] 【提问vs回答】抢金币&1ST活动 (评阅+5) (7/980) gzqdyouxia 2010-12-31 2011-04-02 19:35:50 by jgq880125
[Siesta& ] 【求助】siesta bandstructure (3/713) corbin 2011-04-02 2011-04-02 16:30:12 by corbin
[MS] 【求助】dmol3算能量 (8/1555) 徐亮8090 2010-06-11 2011-04-02 16:27:57 by zzy870720z
[MS] 【求助】dmol3计算磁性求教 (1/742) lxrui 2010-09-02 2011-04-02 15:34:19 by guolianshun
[Vasp&Me ] 【求助】优化体系时打开与关闭自旋的问题?    ( 1 2 ) (11/2920) zhang668 2010-09-02 2011-04-02 15:28:36 by ioribest
[MS] 【求助】请教大虾,在MS中通过Dmol3获得一种纳米晶的态密度后,怎样才能计算出能级结� (3/1408) liwh1990 2010-11-17 2011-04-02 15:08:11 by guolianshun
[MS] 【求助】关于计算结合能和产生一个空位需要的能量的计算问题 (金币≥5)(0/68) wenyu4 2011-04-02 2011-04-02 15:02:46 by wenyu4
[MS] 【求助】dmol3计算问题 (7/2219) honeypeng 2010-11-21 2011-04-02 14:47:57 by guolianshun
[MS] 【求助】MS4.4 linux的补丁 (3/575) blueybz 2010-10-23 2011-04-02 11:35:11 by wangdading
[MS] 【求助成功】Material Studio5.0 Linux安装补丁 (9/2234) wangdading 2011-04-01 2011-04-02 11:33:32 by wangdading
[MS] 【求助】能带是直线    ( 1 2 3 ) (29/3407) shalier 2009-10-13 2011-04-02 11:19:01 by awmc2008
[Vasp&Me ] 【求助】vasp优化有机分子开/关IDIPOL=4,能量差别很大 (5/2019) lgxyz 2011-03-31 2011-04-02 10:25:58 by lgxyz
[MS] 【求助】castep如何计算surface states? (1ST强帖+1)(4/975) wanglianli136 2011-04-01 2011-04-02 10:09:24 by wanglianli136
[MS] 【求助】考虑自旋计算后的能带图分析 (1/1521) yshl7237 2011-04-01 2011-04-02 09:00:58 by 尹珺加油
[Vasp&Me ] 【求助】模型结构如何快速的优化 (评阅+1) (8/1095) zhangshaohua 2011-02-28 2011-04-02 08:44:38 by dyc_2008
[Vasp&Me ] 【求助】VASP并行时出错‘子矩阵不是哈密顿矩阵’ (0/224) dyc_2008 2011-04-02 2011-04-02 08:21:24 by dyc_2008
[Vasp&Me ] 【求助】求教:模型大小与计算结果关系? (金币≥50)(6/75) 海湾 2011-03-30 2011-04-02 01:52:44 by nll1988
[Vasp&Me ] 【求助成功】弹性常数计算为什么用固定体积方法 (2/1131) gleerat 2011-03-30 2011-04-01 23:26:55 by valenhou001
[MS] 【求助】旋转操作问题 求助成功------ (4/686) sssdashuai 2011-04-01 2011-04-01 21:31:30 by sssdashuai
[其他] 【求助】分子计算模拟 (0/342) Wuhe 2011-04-01 2011-04-01 21:00:25 by Wuhe
[MS] 【求助】求助电脑硬件配置 (4/788) mydragon 2011-03-25 2011-04-01 20:48:50 by xueqiu
[MS] 【求助】合适的截止能和K的选取 (7/2112) seek269 2010-12-29 2011-04-01 17:26:41 by crystalgirl1
[MS] 【求助】WIN7 下安装MS后运行慢的问题 (2/493) dare 2010-09-25 2011-04-01 16:41:08 by youzhizhe
[MS] 【求助】dmol优化 你可能没注意到的问题,讨论正在进行中......? (3/1476) zsl_321123 2011-03-31 2011-04-01 16:13:01 by acridine
[MS] 【求助】退火先后 (6/1208) fu19871111 2011-03-25 2011-04-01 16:06:22 by xujc1983
[Vasp&Me ] 【求助】VASP 加电场的问题 (评阅+1) (2/1105) vasp001 2011-03-29 2011-04-01 16:06:12 by vasp001
[MS] 【求助】ms 建模 (2/480) 一粟待海 2011-03-31 2011-04-01 12:32:28 by houfeifan
[MS] 【求助】CASTEP计算磁性材料如何设计自旋 (1/1332) lywhit 2011-03-31 2011-04-01 12:27:33 by houfeifan
[MS] 【求助】解离能,吸附能求助 (3/2062) wzh871115 2011-03-30 2011-04-01 11:43:26 by fengshiquan
[MS] 【求助】dmol3可以计算周期性的晶胞吗? (6/1917) guolianshun 2011-03-31 2011-04-01 10:13:02 by guolianshun
[MS] 【求助】Dmol3分析成键问题 (2/590) 涅磐BornFirn 2011-01-04 2011-04-01 09:37:41 by guolianshun
[Vasp&Me ] 【求助】vasp考虑自旋轨道耦合后,如何计算Partial charge density (0/1540) wujian198561 2011-04-01 2011-04-01 09:23:29 by wujian198561
[Vasp&Me ] 【求助】算氧原子dos时自旋打开与关闭差异怎么这么大? (5/1824) wanghui381 2011-03-29 2011-03-31 21:30:11 by wanghui381
[Vasp&Me ] 【求助】KPOINTS如何设置??? (4/2298) ustbwgs 2011-03-31 2011-03-31 20:43:06 by ustbwgs
[MS] 【求助】Dmol3 晶体分子红外光谱强度问题 (1/625) guohui_Hao 2010-12-24 2011-03-31 20:09:58 by yasistar
[MS] 【求助】Dmol3 晶体分子进行红外光谱计算 (1/1185) guohui_Hao 2010-12-24 2011-03-31 17:43:33 by guolianshun
[MS] 【求助】关于Dmol3的计算问题 (1/613) lgl615427 2011-01-16 2011-03-31 17:21:31 by guolianshun
[Vasp&Me ] 【求助】请教:为什么未加vdw的DFT计算不能考虑长程作用? (3/1089) wang-lf09 2010-11-15 2011-03-31 17:09:07 by jiewei
[MS] 【求助】计算出错 (1/524) bingxing 2011-03-31 2011-03-31 17:05:34 by dyc_2008
[Siesta& ] 【求助】siesta 计算DOS应该注意什么问题 (3/3228) minmin_0082003 2010-11-02 2011-03-31 16:41:09 by hw45888792
[MS] 【求助】Dmol3能否计算得到红外峰? (5/1562) xiaojivan 2011-02-16 2011-03-31 16:26:16 by guolianshun
[MS] 【求助】我用的DMOL3计算,怎么就不能画局域态密度 (2/620) wenyu4 2011-03-13 2011-03-31 16:04:39 by fengshiquan
[MS] 【求助】MS5.0中GULP计算中License错误问题 (1/452) li_jinchun 2011-03-31 2011-03-31 15:44:30 by li_jinchun
[MS] 【求助】请问下 怎么算锗晶体的解离能啊? (3/833) ghjfly 2010-11-19 2011-03-31 15:07:14 by ioribest
[Vasp&Me ] 【求助】vasp中弛豫问题 (4/1085) gaods101@163 2011-03-28 2011-03-31 14:46:56 by ioribest
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