24小时热门版块排行榜    

管理团队 (金币库 94048.7 充值 )

主管区长:
月只蓝小红豆
主管版主:
漫天飘雪蛋蛋小童鞋franch

杰出贡献者

回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 投稿精细化工 huashmo 2025-12-18 刚刚
[MS] [已完结]求助建超晶胞平板模型 (4/1050) dongabcde 2013-12-30 2014-01-01 16:20:35 by 零下1℃
[Siesta& ] [已完结]atk中如何设置散射区k点数 (5/918) forestwolf9291 2013-11-02 2014-01-01 15:57:17 by forestwolf9291
[其他] [已完结]SGE节点管理问题 (1/1364) 未岸亡灵 2013-12-10 2014-01-01 13:25:34 by 未岸亡灵
[MS] [已完结]请教一下 Dmol 和 Castep 结构优化和计算的问题 (6/1250) 对马拉二胡 2013-12-27 2014-01-01 00:29:26 by 卡开发发
[Vasp&Me ] [已完结]VASP计算总是出错 (7/1788) yanzilai 2013-12-27 2013-12-31 23:34:02 by ZHC_Y
[Vasp&Me ] [已完结]新手求助 MS坐标导入VASP如何设置固定 (3/1167) shiyd05 2013-04-13 2013-12-31 18:16:04 by shishuai2007
[MS] [已完结]关于薄膜晶面指数的确定 (1/455) shixiuyang 2013-12-31 2013-12-31 17:34:00 by emilyoyang
[Abinit] [已完结]从输出文件中怎么找dipole derivative unit vector 的坐标 (0/1136) 熊baby 2013-12-31 2013-12-31 11:12:59 by 熊baby
[MS] [已完结]分子动力学问题求助 (3/952) intro987 2013-12-30 2013-12-31 10:46:30 by cosfrist
[Vasp&Me ] [已完结]VASP优化结构结构时总是算到一半出错,求大神解答 (0/604) wy57786100 2013-12-31 2013-12-31 10:35:39 by wy57786100
[MS] [已完结]如何处理从MS软件导出的能带结构和态密度图    ( 1 2 ) (12/2473) fyh987 2013-04-07 2013-12-31 06:03:27 by 零下1℃
[Vasp&Me ] [已完结]新人,求大神帮我解释一下间隙式扩散和自间隙扩散的区别?什么是自间隙原子??? (0/1023) 827260864 2013-12-30 2013-12-30 18:42:53 by 827260864
[Vasp&Me ] [已完结]关于VASP一些琐事的求助(K点,吸附优化等)    ( 1 2 ) (12/4738) thelrgbird 2011-12-22 2013-12-30 17:56:19 by 刘小伟110
[MS] [已完结]求BaZn2As2的cif文件 (1/483) Physicser 2013-12-30 2013-12-30 10:16:45 by ljyang320
[热点前沿 ] [已完结]什么是联合态密度Joint density of states? (1/4744) hw45888792 2013-12-30 2013-12-30 09:34:31 by liqizuiyang
[Siesta& ] [已完结]32位ATK13.8,64位Ubuntu+16G内存,计算IV是出现下面错误,怎么解决? (1/498) 月下叹逍遥 2013-12-29 2013-12-29 16:27:55 by 月下叹逍遥
[MS] [已完结]MS discover dymanic 出错 (1/498) chw217 2013-12-02 2013-12-29 11:22:16 by chw217
[Vasp&Me ] [已完结]MnO4- 氧化CNT和Graphene模拟不能得到稳定结构 (0/611) zhuswf 2013-12-28 2013-12-28 23:04:27 by zhuswf
[Vasp&Me ] [已完结]用VASP做收敛测试,是先做K点测试呢???还是先做encut测试??? (8/2785) 踏行者 2013-12-25 2013-12-28 21:50:59 by yellowhzy
[MS] [已完结]室温系统能量计算 (1/578) sss3012 2013-12-28 2013-12-28 12:23:03 by wekow
[Vasp&Me ] [已完结]用VASP进行Partial Charge的指定能带,不指定k点应该如何计算。 (0/760) kuiziyang 2013-12-28 2013-12-28 10:57:47 by kuiziyang
[QE(Pwsc ] [已完结]加电场的双层石墨烯scf输出文件里的dipole怎么理解? (0/479) houdao 2013-12-27 2013-12-27 22:58:31 by houdao
[MS] [已完结]求助如何添加原子!!    ( 1 2 ) (14/2443) zhywind200 2013-11-21 2013-12-27 16:15:12 by zhywind200
[Vasp&Me ] [已完结]vasp ENCUT d的选择与测试问题 (3/1053) liutaifeng 2013-12-26 2013-12-27 14:12:12 by liutaifeng
[Vasp&Me ] [已完结]vasp计算石墨烯能带时,dirac点是打开的,带隙不为零,与静态的DOSCAR也对不上    ( 1 2 ) (10/3481) tianman 2012-03-06 2013-12-27 13:48:47 by yuzhengfage
[MS] [已完结]运行dmol3 in standalone (0/194) xylv0929 2013-12-27 2013-12-27 13:46:49 by xylv0929
[Vasp&Me ] [已完结]VASP求助,正交结构的,磁性材料,怎样计算磁各向异性常数?? (4/1813) anatta1 2013-10-11 2013-12-27 11:56:05 by 零下1℃
[热点前沿 ] [已完结]Translational and rotational sum rule (0/286) newton3915 2013-12-25 2013-12-27 09:25:48 by newton3915
[其他] [已完结]碳酸镧I型和II型结构 空间群等参数求助 (1/539) chinaworm 2013-12-26 2013-12-26 23:45:40 by jerkwin
[Vasp&Me ] [已完结]反应速率与选择性的计算 (0/697) 王凯0370 2013-12-26 2013-12-26 20:34:42 by 王凯0370
[MS] [已完结]计算体模量 (0/273) 小伙计 2013-12-26 2013-12-26 15:52:56 by 小伙计
[MS] [已完结]Castep计算界面能模型的构建 (3/1823) otuvlh 2013-12-18 2013-12-26 10:59:06 by otuvlh
[Siesta& ] [已完结]差分电荷图怎么画? (3/1410) Tibet55 2013-12-24 2013-12-26 09:21:53 by Tibet55
[Vasp&Me ] [已完结]求助:如何根据得到的E-V关系计算压力? (0/593) 滴雨大地 2013-12-26 2013-12-26 08:48:23 by 滴雨大地
[MS] [已完结]CASTEP 计算E-V曲线以及P-V曲线的问题 (1/1661) cym531 2012-06-10 2013-12-26 07:13:00 by xzy401633
[Vasp&Me ] [已完结]关于vasp设置参数求助 (0/208) 张永超1314 2013-12-25 2013-12-25 23:27:44 by 张永超1314
[MS] [已完结]MS discover模块计算问题 (6/2062) intro987 2013-12-24 2013-12-25 16:08:44 by pigrass
[Vasp&Me ] [已完结]结构稳定态取舍 (1/240) dhc198611 2013-12-25 2013-12-25 15:03:11 by gemucai
[QE(Pwsc ] [已完结]自旋能帶計算 (2/914) d98222003 2013-12-13 2013-12-25 14:42:22 by gemucai
[MS] [已完结]MS构型问题 (4/639) intro987 2013-12-24 2013-12-25 13:58:32 by intro987
[MS] [已完结]ms在几个原子后面加个颜色 (2/758) w76990480 2013-12-23 2013-12-25 13:49:49 by w76990480
[Siesta& ] [已完结]有没有用siesta做扩散的 (3/521) yangxuezhang 2013-08-16 2013-12-25 13:14:46 by m11111222222
[Siesta& ] [已完结]siesta 力不收敛 望指教 (1/799) louazhao 2013-03-13 2013-12-25 12:36:25 by chenkunkun
[MS] [已完结]MS discover计算问题 (0/551) intro987 2013-12-25 2013-12-25 09:26:08 by intro987
[MS] [已完结]计算钛酸钙的吉布斯自由能,德拜温度 (1/893) 47511208 2012-07-09 2013-12-25 06:20:06 by digghost
[MS] [已完结]怎么开始建这种东西的结构啊?OsxW1-xB2 (0/223) mashuailing 2013-12-24 2013-12-24 22:06:36 by mashuailing
[Vasp&Me ] [已完结]一定压力下结构优化参数设置 (0/725) 大海12345 2013-12-24 2013-12-24 19:27:15 by 大海12345
[MS] [已完结]声子普计算 提示错误 (2/458) fanqy1991 2012-12-09 2013-12-24 19:09:45 by 小韧1
[MS] [已完结]Material stuidio算完elastic constants之后怎么看这种物质的体弹模量是多大啊? (1/444) mashuailing 2013-12-13 2013-12-24 16:58:32 by yuwenxianglong
[MS] [已完结]NiPt合金一直不收敛 (4/2100) 297186690 2013-10-31 2013-12-24 16:05:38 by 李加伟
[MS] [已完结]掺杂晶胞的构建问题 (1/741) 伊点若天 2013-12-24 2013-12-24 15:15:10 by emilyoyang
[Vasp&Me ] [已完结]零点能ZPE修正时,OUTCAR中声子出现虚频,请高手给看看啊    ( 1 2 ) (12/3044) updownupdown 2012-10-13 2013-12-24 14:50:54 by 刘小伟110
[Abinit] [已完结]ABINIT中GW能隙修正计算出错    ( 1 2 ) (11/1568) whyyzf5725 2013-12-14 2013-12-24 11:27:36 by whyyzf5725
[MS] [已完结]用ms软件castep计算的时候k点和cutoff能量截断值需要进行收敛性测试吗 (5/2437) 衔走阳光 2013-11-25 2013-12-24 04:28:23 by 卡开发发
[Vasp&Me ] [已完结]无法优化出文献中的晶格常数 (7/1738) JJ20 2013-12-21 2013-12-23 21:47:35 by JJ20
[其他] [已完结]波浪形的石墨烯3D图作法 (1/1750) wangjb401 2013-12-23 2013-12-23 21:12:44 by njuxyh
[Vasp&Me ] [已完结]Ni(111)表面能的计算 (0/803) acterjie 2013-12-23 2013-12-23 21:05:52 by acterjie
[QE(Pwsc ] [已完结]怎么补算电声子耦合? (3/1996) 司马星空 2013-12-18 2013-12-23 19:19:07 by 司马星空
[MS] [已完结]Materials Studio中设置原子间的距离为定值 (7/4175) tangjia16888 2013-12-17 2013-12-23 18:11:18 by lq6865387
[QE(Pwsc ] [已完结]怎么计算声子寿命,跪求指导。 (2/1476) 灿烂的幸福 2013-12-22 2013-12-23 14:31:07 by 灿烂的幸福
[Vasp&Me ] [已完结]layer-resolved DOS怎么画 ? (1/343) wl7171759 2013-07-30 2013-12-23 13:59:57 by wiseguy2008
[热点前沿 ] [已完结]什么是“moiré structure ”,翻译成中文是摩尔结构吗? (3/1008) zsl_321123 2013-12-20 2013-12-22 17:47:10 by pigrass
[Vasp&Me ] [已完结]关于vasp体系能量的计算,总能量是根据什么算出来的 (0/5856) sungjen 2013-12-22 2013-12-22 14:23:22 by sungjen
[Vasp&Me ] [已完结]vasp5.lib编译错误求助    ( 1 2 ) (11/1632) 呀呀 2013-12-20 2013-12-21 21:11:19 by 奔跑的爷们
[Vasp&Me ] [已完结]vasp-VESTA问题 (7/1260) gulangyu 2013-12-19 2013-12-21 21:00:56 by 奔跑的爷们
[Wien2k& ] [已完结]关于手动修改case.klist_band文件的问题 (7/1730) 绿幽灵1304 2013-12-20 2013-12-21 20:31:34 by KalaShayminS
[资源] [已完结]求助一篇Nature文献 (5/692) upc10131309 2013-12-19 2013-12-21 16:30:04 by upc10131309
[Siesta& ] [已完结]用siesta算Li在Si中结合能,是否开自旋? (9/1806) wtianxing 2013-12-16 2013-12-21 09:36:04 by wtianxing
[MS] [已完结]诚求CASTEP如何计算石墨稀的能带图    ( 1 2 ) (16/3563) 李佳佳佳 2012-01-12 2013-12-21 07:18:35 by miaomiao4210
[资源] [已完结]求Bi5O7I Bi3O4Cl Bi3O4Br 的cif文件 (0/458) 小叶3061 2013-12-20 2013-12-20 21:43:27 by 小叶3061
[资源] [已完结]求Bi5O7I Bi3O4Cl Bi3O4Br 的cif文件 (0/372) 小叶3061 2013-12-20 2013-12-20 21:42:43 by 小叶3061
[MS] [已完结]新手求助:cestep结构优化不出现收敛曲线(不是是否收敛,而是没有这个文件) (0/982) aminibuck 2013-12-20 2013-12-20 17:53:56 by aminibuck
[其他] [已完结]gnuplot中插页(图片)无法完全显示。请问如何将图片缩小,以使得可以显示? (2/799) Dylan1280 2013-12-20 2013-12-20 17:44:48 by Dylan1280
[MS] [已完结]用Castep计算带负电荷的体系比如含有OH-,怎么设置? (3/784) voleyes 2012-07-23 2013-12-20 17:26:41 by zmrright
[Vasp&Me ] [已完结]MS或者VASP能算原子,分子或者十多个原子的块体之间的范德华力吗? (0/492) wangjl712 2013-12-20 2013-12-20 17:21:14 by wangjl712
[MS] [已完结]利用LiGaTiO4 的ICSD卡片中的数据,如何在MS中建立晶格 (6/1088) 十年磨练 2013-05-09 2013-12-20 17:18:18 by 十年磨练
[MS] [已完结]Dmol3 自旋设置 (3/2305) lisi2007 2013-12-18 2013-12-20 17:01:27 by 卡开发发
[MS] [已完结]计算的时候要加对称性吗 (3/1459) 奥特曼Baby 2013-12-19 2013-12-20 16:15:33 by KalaShayminS
[Vasp&Me ] [已完结]编译vasp.5.lib出错 (7/2593) dhc198611 2012-04-29 2013-12-20 12:42:03 by 呀呀
[MS] [已完结]几何优化已经一个多礼拜了,一步都没走这是什么情况啊    ( 1 2 3 ) (25/2094) xzy401633 2013-12-16 2013-12-20 12:38:56 by xzy401633
[Vasp&Me ] [已完结]input文件怎么变成car文件? (1/327) 晗__W 2013-12-17 2013-12-20 09:35:55 by 刘平_hehe
[MS] [已完结]castep 计算出的偶极距在哪儿能看到啊 输出文件里没找见 (1/316) hanqingyan 2013-12-18 2013-12-20 09:30:49 by 刘平_hehe
[Vasp&Me ] [已完结]求助图像解释! (0/142) 1508082314 2013-12-19 2013-12-19 23:03:09 by 1508082314
[MS] [已完结]能否在MS里面建富勒烯C60? (4/2165) upc10131309 2013-12-13 2013-12-19 20:01:07 by upc10131309
[MS] [已完结]castep 计算速度的问题 (0/505) 胖哥jlm 2013-12-19 2013-12-19 15:07:09 by 胖哥jlm
[其他] [已完结]基本问题 (1/610) shenxue1989 2013-12-17 2013-12-19 14:09:19 by 卡开发发
[Siesta& ] [已完结]atk如何产生石墨烯表面起伏? (1/392) zhangliping_77 2013-12-19 2013-12-19 11:43:17 by zhangliping_77
[MS] [已完结]硫分子的结构信息 (0/1207) swzhd11 2013-12-19 2013-12-19 10:59:34 by swzhd11
[MS] [已完结]Redefine Lattice中的A B C 三个值代表什么? (2/1306) huzi2359 2013-12-16 2013-12-18 20:26:42 by huzi2359
[Vasp&Me ] [已完结]在侯的教程中,计算Al-fcc的态密度时,出现错误!求教!谢谢! (1/247) cuicui2397 2013-11-19 2013-12-18 19:44:21 by cuicui2397
[MS] [已完结]View thermodynamic properties: System is not in the ground state. (1/287) 至秦helen 2013-12-18 2013-12-18 14:00:32 by xzy401633
[Vasp&Me ] [已完结]提交vasp的脚本是怎么写的呢?大家有没有模板让我学习一下呢 (6/3316) purplesdd 2013-12-15 2013-12-18 12:42:29 by w76990480
[MS] [已完结]MS计算B 和G怎么计算啊????? (2/635) mashuailing 2013-12-17 2013-12-18 11:00:06 by future_wl
[MS] [已完结]如何分析Spin density (3/1562) xiaojivan 2011-04-28 2013-12-18 10:55:17 by lisi2007
[Siesta& ] [已完结]偏压窗内有输运谱,无MPSH本征值,是否矛盾 (3/725) liuna0720 2013-10-18 2013-12-18 07:02:07 by liuna0720
[Siesta& ] [已完结]siesta计算有硅空穴的6H-SiC体系,在基矢生成的部分停止,不知道是什么原因。 (1/292) 小李飞刀415 2013-12-17 2013-12-17 16:05:42 by 小李飞刀415
[热点前沿 ] [已完结]小分子影响碳纳米管如何从能带中得到碳纳米管能带结构的变化 (0/345) wangdading 2013-12-17 2013-12-17 14:44:09 by wangdading
相关版块跳转
查看