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[热点] 博士读完未来一定会好吗 stryry 2025-12-18 刚刚
[Vasp&Me ] 【求助】有谁用VASP算过bonding electron number (0/200) guanyazhuo5278 2010-08-22 2010-08-22 09:20:57 by guanyazhuo5278
[Vasp&Me ] 【求助】vasp限制磁矩计算 (金币≥1)(1/76) mingyan988 2010-08-20 2010-08-22 00:53:04 by sunyang1988
[MS] 【求助】Materials-studio做出的结果能否发表 (9/1410) laidaohui 2010-08-21 2010-08-21 22:49:02 by lwrobinson
[MS] [关贴]【求助】recleave,rebuild,什么时候用什么时候不用啊 (3/287) guolianshun 2010-08-21 2010-08-21 22:41:36 by cenwanglai
[Vasp&Me ] 【求助】态密度分析文章 (3/875) kgdu 2010-08-18 2010-08-21 21:14:34 by zengchangan
[Vasp&Me ] 【求助】用vasp怎么来算声子频率? (2/508) fulin 2010-08-21 2010-08-21 21:13:33 by xirainbow
[MS] 【求助】聚合物的耐磨性的验证方法 (0/221) l253589424 2010-08-20 2010-08-21 20:45:49 by l253589424
[MS] 【求助】怎么算周期性结构的轨道电子密度 (0/294) wanwanq 2010-08-20 2010-08-21 20:45:26 by wanwanq
[MS] 【求助】Ms中Rietveld精修的问题 (0/742) 江海寄余生 2010-08-21 2010-08-21 20:45:06 by 江海寄余生
[Siesta& ] 【求助】incident state (1/247) kaypu 2010-08-20 2010-08-21 20:28:20 by 椰浆饭
[MS] 【求助】金纳米空球 (1/264) wanfei 2010-08-19 2010-08-21 17:11:18 by wanfei
[Vasp&Me ] 【求助】vasp安装问题    ( 1 2 3 ) (27/2549) 贺仪 2010-08-17 2010-08-21 16:13:51 by zzy870720z
[其他] 【其他】GULP 讨论 (3/556) fzx2008 2010-08-20 2010-08-21 16:12:25 by fzx2008
[MS] 【求助】castep计算出现停止现象。请求高手。 (3/894) liwangchan 2010-08-18 2010-08-20 21:53:27 by yindeqiang
[MS] 【求助】晶体硬度在CASTEP下的计算 (4/1145) wzh上善若水 2010-07-21 2010-08-20 20:08:21 by lichangchen
[MS] [专家] 【求助】向大家咨询一下,第一性原理计算氢键的一些性质怎么算? (2/276) dxcharlary 2010-08-14 2010-08-20 18:49:08 by dxcharlary
[MS] 【求助】这样是否可以删掉K、I原子投入计算 (2/289) gsp99 2010-08-20 2010-08-20 18:02:39 by Hector8275
[QE(Pwsc ] 【求助】结构优化不收敛或是收敛太慢,怎么办? (8/4523) didi5158 2010-07-16 2010-08-20 16:19:03 by dxcharlary
[MS] [关贴]【求助】MS3D页面分子不能移动也不能旋转定格了 (4/846) guolianshun 2010-08-19 2010-08-20 10:23:30 by zzy870720z
[其他] [关贴]【求助】文章的引用 (0/168) number1xu 2010-08-20 2010-08-20 09:54:44 by number1xu
[MS] 【求助】linux下 MS 提交作业 不能指定多个CPU (7/1260) lxjuan 2010-08-19 2010-08-20 09:32:21 by lxjuan
[其他] 【求助】5万元左右的计算用服务器推荐    ( 1 2 ) (10/2374) wenjlu 2010-08-18 2010-08-20 08:56:22 by madonion
[Vasp&Me ] 【求助】NEB算过渡态出现致命错误 (5/1402) sunyang1988 2010-08-18 2010-08-20 01:57:07 by gump_813276
[Siesta& ] 【求助】ATK 计算800个原子的脚本 (5/665) lxmn 2010-06-09 2010-08-19 20:14:23 by 328756249
[Siesta& ] 【求助】ATK WINDOWS怎么并行 (2/327) soulsai 2010-06-15 2010-08-19 20:12:04 by 328756249
[MS] 【其他】根据什么选择的结构优化的标准    ( 1 2 ) (11/592) Hector8275 2010-08-18 2010-08-19 16:59:50 by Hector8275
[Vasp&Me ] 【求助】vasp 计算原子受力 (1/1123) quby7503 2010-08-18 2010-08-19 16:13:36 by stractor
[Siesta& ] 【求助】优化出错 (1/298) smartly 2010-08-19 2010-08-19 16:08:55 by zhangguangping
[Vasp&Me ] 【求助】vasp中的赝势 (8/1136) kgdu 2010-08-14 2010-08-19 14:04:30 by lfhuang
[MS] 【求助】+U的设置 (1/620) lguanl 2010-08-19 2010-08-19 13:38:34 by cenwanglai
[MS] 【求助】CASTEP计算出的能带图的k点在origin中如何处理啊 (6/2062) wzh上善若水 2010-08-12 2010-08-19 09:45:33 by cenwanglai
[MS] [关贴]【求助】卟啉吸附二氧化钛表面模型的建立有会的吗 (3/363) guolianshun 2010-08-16 2010-08-19 09:21:59 by guolianshun
[MS] 【求助】关于DMol3中的收敛问题?? (2/925) xbb421987 2010-07-24 2010-08-19 09:02:45 by sciencemaji
[热点前沿 ] 【求助】拜求各位,磁性原理做的专业的杂志有哪些? (2/657) candyaaa 2010-08-03 2010-08-19 08:57:10 by sciencemaji
[MS] 【其他】晶格畸变,一起DOS图中peak的扩宽,是否具有普遍性? (0/189) xbb421987 2010-08-19 2010-08-19 08:37:58 by xbb421987
[Vasp&Me ] 【求助】铁磁(FM)和反铁磁(AFM)的SPDOS有何区别 (6/1526) zhjh888888 2010-05-25 2010-08-18 21:18:04 by identation
[Vasp&Me ] 【求助成功】请教下5*5*3 K点设置的理由 (5/467) calos818 2010-08-18 2010-08-18 20:40:56 by calos818
[Vasp&Me ] 【求助】以前用Materials Explorer做材料学计算,现在想改用VASP是否可以解决问题?    ( 1 2 ) (13/1152) 风间的记忆 2010-08-12 2010-08-18 17:07:14 by zzy870720z
[MS] 【求助】算磁性,求Fe原子U值。 (5/1102) gongjijun 2010-07-30 2010-08-18 16:48:54 by sciencemaji
[MS] 【求助】表面模型优化问题 (1/411) houfeifan 2010-08-18 2010-08-18 15:44:21 by houfeifan
[MS] 【求助】怎么计算氮原子能量    ( 1 2 ) (10/1630) yuandi1979 2010-08-16 2010-08-18 15:30:17 by yuandi1979
[MS] 【求助】dmol的电子密度图为什么这样 (1/255) lwei7336 2010-08-12 2010-08-18 15:04:32 by lwei7336
[MS] 【求助】关于两种晶体的固溶 (2/297) luoye8885 2010-08-08 2010-08-18 10:42:12 by 锐利的碎片
[MS] 【求助】程序失败!! (2/504) astrolia 2010-08-17 2010-08-18 10:23:39 by astrolia
[MS] 【求助】收敛问题 (9/1248) piao2004ha 2010-07-27 2010-08-18 10:06:52 by sunyang1988
[MS] 【求助】如何用MS软件构建TiO2纳米管 (1/697) lybzyt 2010-08-04 2010-08-18 09:32:17 by xintom
[Vasp&Me ] 【求助】VASP安装64位还是32位ubuntu (1/537) enola 2010-08-18 2010-08-18 09:02:51 by 风间的记忆
[MS] 【求助】文件不能运行,这是什么问题呢    ( 1 2 ) (10/889) charityqi 2010-08-16 2010-08-18 08:35:49 by charityqi
[Vasp&Me ] 【求助】vasp计算 (4/827) 江山2010 2010-08-17 2010-08-17 21:18:07 by zzy870720z
[MS] 【求助】在MS里,如何在一个晶胞里加入一个分子 (3/1356) shiyanshi2 2010-08-11 2010-08-17 16:33:53 by enola
[Vasp&Me ] 【求助】计算H2出现的问题 (3/704) vaspnew 2010-08-16 2010-08-17 16:30:32 by quby7503
[QE(Pwsc ] 【求助】bandstructure 和 DOS出现矛盾结果 (9/834) zhuguomin1 2010-08-14 2010-08-17 16:24:34 by zhuguomin1
[QE(Pwsc ] 【求助】pwscf运行出错 (2/1177) sg18408926 2010-08-17 2010-08-17 15:32:07 by sg18408926
[MS] 【求助】分子模拟中的,退火问题 (2/897) cocoling 2010-08-08 2010-08-17 15:10:59 by dickli2008
[MS] 【求助】MS中的退火问题 (评阅+1) (1/1708) cocoling 2010-08-13 2010-08-17 15:06:57 by dickli2008
[Vasp&Me ] 【求助完成】kmesh和encut,先优化哪一个? (3/927) gleerat 2010-08-14 2010-08-17 14:22:31 by cenwanglai
[Siesta& ] 【求助】siesta怎样计算态密度 (8/2298) dalongmao 2009-08-31 2010-08-17 10:45:19 by fengshiquan
[Vasp&Me ] 【求助】磁性计算 (6/1822) hechaoyu 2010-08-13 2010-08-17 10:41:58 by nkleof
[Siesta& ] 【求助】siesta优化的问题 (8/1702) maomao-666 2010-04-08 2010-08-17 10:28:33 by fengshiquan
[Vasp&Me ] 【求助】并行错误? (8/913) huangyc 2010-08-14 2010-08-17 10:28:01 by huangyc
[Siesta& ] 【求助】用siesta计算时,建模的块体晶格常数如何确定 (8/1579) smartly 2010-08-06 2010-08-17 10:12:23 by fengshiquan
[Vasp&Me ] 【求助】关于ISIF的选择 (8/1589) qiqi2926 2010-07-24 2010-08-16 22:23:37 by zengchangan
[Vasp&Me ] 【求助】co性质 (0/237) 江山2010 2010-08-16 2010-08-16 19:52:50 by 江山2010
[其他] 【求助】那位牛人知道对称性是如何加入程序的 (4/431) beyondstar 2010-08-07 2010-08-16 17:31:43 by hcdd1986
[其他] 【求助】固体理论的答案李正中 详细版 (2/1844) lideyu1223 2010-07-27 2010-08-16 16:49:52 by anhui_dali
[Vasp&Me ] 【求助】layer-KKR方法? (1/538) zhangdelin0000 2010-08-15 2010-08-16 16:41:56 by chgzhong
[MS] 【求助】体系能带整体下移说明了什么? (3/846) fangyongxinxi 2010-08-14 2010-08-16 11:25:19 by hgye
[Vasp&Me ] 【求助】求VASP的赝势库。。    ( 1 2 ) (11/2453) 空壳 2010-07-17 2010-08-16 10:02:11 by 空壳
[MS] 【求助】castep 算能量随K点的变化关系 (8/1039) btvipvip 2010-08-15 2010-08-15 21:35:30 by btvipvip
[Vasp&Me ] 【问题解决】求VENUS软件下载 (1/903) qiqi2926 2010-08-09 2010-08-15 18:56:37 by 江山2010
[MS] 【求助】氧分子怎么构建和计算能量 (1/516) yuandi1979 2010-08-15 2010-08-15 15:02:55 by houfeifan
[MS] 【求助】Linux 安装 (2/588) ruibinjiang 2010-08-15 2010-08-15 12:51:24 by zzy870720z
[MS] 【求助】Castep中的波函数 (1/491) lzl8181 2010-08-15 2010-08-15 11:21:50 by condensed
[Vasp&Me ] 【求助】VASP结构驰豫过程中出现的问题 (1/875) sunyang1988 2010-08-15 2010-08-15 11:19:26 by condensed
[Vasp&Me ] 【求助成功】sigma优化,EENTRO的变化趋势对不对? (8/2005) gleerat 2010-08-10 2010-08-15 10:53:04 by gleerat
[Vasp&Me ] 【讨论】对并行计算参数设置的讨论 (2/1084) gleerat 2010-08-14 2010-08-15 10:30:47 by gleerat
[Siesta& ] 【求助】ATK计算时被中断可否接着算,谢谢! (2/502) luckyheizi 2010-08-14 2010-08-15 09:13:53 by hanyi89
[Siesta& ] 【求助】大家帮忙分析下错误原因,谢谢! (9/897) luckyheizi 2010-08-13 2010-08-15 08:55:01 by zhangguangping
[MS] 【求助】表面模型优化失败 (2/570) houfeifan 2010-08-14 2010-08-15 08:22:54 by houfeifan
[其他] 【求助】美国海军工程实验室 tight binding code, fitting code (4/1004) meinvren 2010-07-01 2010-08-15 04:46:00 by meinvren
[Vasp&Me ] 【求助成功】单机编译并行VASP,出现语法错误 (6/2485) gleerat 2010-08-11 2010-08-14 23:46:36 by liuziran
[MS] 【求助】用CASTEP计算金属时如何确定自旋多重度 (2/436) greaticeland 2010-08-14 2010-08-14 21:59:55 by greaticeland
[MS] 【求助】赝势和化学势的区别 (2/742) currentyoungman 2010-08-14 2010-08-14 21:05:26 by xirainbow
[其他] 【求助】第一性原理? (2/274) bingyu0729 2010-08-14 2010-08-14 18:33:13 by tianlangxingaa
[其他] 【求助】两台电脑并行问题 (5/1346) sidney_lz 2010-07-12 2010-08-14 18:24:58 by enola
[MS] 【求助】计算时出现网络未连接所以不能算怎么回事? (1/247) luguangxia 2010-08-14 2010-08-14 12:11:10 by gongjijun
[QE(Pwsc ] 【求助】怎样改变搜索步长 (6/742) zhuguomin1 2010-08-12 2010-08-14 11:30:18 by goldenfisher
[Siesta& ] 【求助】两种break-junction的区别【完结】 (7/1193) zhangguangping 2010-06-28 2010-08-14 09:51:16 by zhangguangping
[Vasp&Me ] 【求助】dos计算为导体,和实验不符合,问题出在哪 (8/1140) calos818 2010-08-12 2010-08-14 08:07:24 by valenhou001
[MS] 【求助】电荷密度图    ( 1 2 ) (11/1782) 霍萌 2010-05-12 2010-08-13 22:34:54 by guifan
[Siesta& ] 【求助】siesta运行需要.psf文件吗 (4/1080) xmc212 2010-08-08 2010-08-13 21:56:29 by 椰浆饭
[Siesta& ] 【求助】ATK中的晶胞边界问题,非常感谢! (1/367) luckyheizi 2010-08-11 2010-08-13 21:45:28 by 椰浆饭
[MS] 【求助】ms 计算金属弹性性质结果与实验值相差太大 (2/393) fangyongxinxi 2010-08-13 2010-08-13 21:44:01 by zxzj05
[Vasp&Me ] 【求助】求所有晶系 原胞的基矢 (6/1906) calos818 2010-08-13 2010-08-13 21:34:42 by zxzj05
[MS] 【求助】MS里面按照何种规则进行晶胞和原胞转换的 (7/2810) calos818 2010-08-13 2010-08-13 21:10:55 by beyondstar
[MS] 【求助】为什么YAlO3查了好多资料只有一种结构,应该有很多种的啊? (3/610) yanbowang 2010-08-05 2010-08-13 20:37:38 by yanbowang
[Vasp&Me ] 【求助成功】使用脚本做sigma优化,输出为空文件 (3/908) gleerat 2010-08-13 2010-08-13 18:21:56 by Prettyswan
[MS] 【求助】表面吸附模型优化问题 (3/784) houfeifan 2010-08-12 2010-08-13 15:59:54 by houfeifan
[Vasp&Me ] 【求助】MedeA&VASP (3/509) wanghui381 2010-08-11 2010-08-13 14:00:09 by wanghui381
[MS] 【求助】询问DOML3算出的电子态密度图费米能级问题!    ( 1 2 3 ) (21/2389) kugou521 2010-08-02 2010-08-13 12:37:36 by kugou521
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