24小时热门版块排行榜    

管理团队 (金币库 94326.6 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] 不应该看fileCode 且听虎啸 2026-08-12 刚刚
[Siesta& ] ATK求解 (2/530) M-婷小婷-M 2017-09-14 2017-09-14 23:48:39 by M-婷小婷-M
[Vasp&Me ] [已完结]请问这个文献中的macroscopically averaged potential energies 怎么求得? (0/626) xiansea 2017-09-14 2017-09-14 23:09:06 by xiansea
[MS] [已完结]求助各位大神!!!!真的急求。 (0/289) 7758Crystal 2017-09-14 2017-09-14 21:41:35 by 7758Crystal
[MS] [已完结]为什么相同参数castep的scf收敛曲线还能不一样 (6/2133) plusee1234 2017-09-13 2017-09-14 16:03:16 by jzjy1994
[MS] [已完结]如何在晶胞中看出氧空位 (0/617) 单纯123456 2017-09-14 2017-09-14 16:02:25 by 单纯123456
[Vasp&Me ] 能量拟合获得弹性常数 (21/1604) meizhixin 2017-02-15 2017-09-14 12:31:58 by 轩辕杀剑
[MS] [已完结]自旋极化 (4/858) zbq,^_^ 2017-09-13 2017-09-14 11:51:24 by zbq,^_^
[MS] [已完结]关于形成焓Enthalpy的计算 (3/1001) QQQ9589 2017-09-12 2017-09-14 09:47:28 by 漫天飘雪
[MS] [已完结]CASTEP 如何处理静电势    ( 1 2 ) (14/3664) 李佳佳佳 2013-03-22 2017-09-14 09:09:57 by abc闪电文库
[Vasp&Me ] NEB最后一步确定过渡态的频率验证怎么做? (3/1002) 小虎儿vs龙笑 2017-09-13 2017-09-14 09:01:04 by 小虎儿vs龙笑
[Vasp&Me ] [已完结]结构优化问题 (1/459) Marky_Dale 2017-09-13 2017-09-14 04:04:17 by hs0218
[Vasp&Me ] hse计算光学性质 (4/1395) M.冰糖葫芦 2017-09-06 2017-09-14 00:13:24 by M.冰糖葫芦
[Vasp&Me ] [已完结]NEB最后一步频率验证怎么做,具体的INCAR怎么设置? (1/472) 小虎儿vs龙笑 2017-09-13 2017-09-13 18:12:39 by 霸王别偷鸡
[MS] MS算静电势 (22/750) kongting 2017-09-13 2017-09-13 13:52:09 by pandongzi
[MS] [专家] 【求助】CASTEP做Dynamic时晶体易变……    ( 1 2 ) (12/3226) souledge 2010-04-28 2017-09-13 11:14:46 by shoutingabc
[MS] 关于半导体材料中缺陷荧光的计算 (0/596) hnwhinder 2017-09-13 2017-09-13 10:03:38 by hnwhinder
[其他] [已完结]最近有VASP培训班吗 (3/947) xiewei娜 2015-05-28 2017-09-13 09:08:55 by liuzhi_0124
[Vasp&Me ] 请问硒化锑材料结构优化后发生断健,哪里出错了了? (4/758) limeng292632 2017-09-12 2017-09-13 00:21:32 by LukTian
[MS] materials studio 旋转建立CSL晶界模样 (0/2027) henin_qiuhe 2017-09-12 2017-09-12 23:54:26 by henin_qiuhe
[MS] [已完结]如何用MS建立石墨烯氮化碳模型 (0/814) Yft199495 2017-09-12 2017-09-12 23:46:35 by Yft199495
[Abinit] abinit官网打不开 (0/673) zhangjinsi 2017-09-12 2017-09-12 18:25:03 by zhangjinsi
[Vasp&Me ] [已完结]VASP-NPT 计算中的能量问题 (1/957) rdw00 2017-09-11 2017-09-12 17:22:05 by 常国敬
[MS] [已完结]为什么会出现这种情况 (0/380) 五绝神鹰 2017-09-12 2017-09-12 16:27:32 by 五绝神鹰
[Vasp&Me ] [已完结]VESTA 怎么得出 isovalue is 0.006 e A−3 (1/741) lisu555 2017-09-12 2017-09-12 14:43:33 by zuocuiping
[Vasp&Me ] [已完结]lev00 运行错误 (6/1890) Janus2024 2014-01-15 2017-09-12 14:02:17 by wjnnjw
[MS] 【求助】在MS里,做XRD指标化时,导入.raw文件的时候,报错 (3/1319) zorro1984 2010-12-12 2017-09-12 13:07:58 by 苏奎
[MS] MS建层错模型 (23/1057) 邕城小妖 2017-09-12 2017-09-12 12:14:05 by BraveSophia
[Vasp&Me ] 【求助】如何用VESTA画VASP计算出来的电荷密度图 (9/3926) 学员CkImlJ 2011-01-03 2017-09-12 11:01:39 by zhouxiaojia
[MS] [已完结]XRD导入MS以及精修中出现的小问题 (5/1795) 为自己改变 2015-10-13 2017-09-12 10:56:43 by 苏奎
[MS] .pot_fmt (20/469) kongting 2017-09-11 2017-09-11 21:26:46 by ggfguide
[MS] [已完结]materials studio 如何手动构建银团簇 跪求! (3/836) 123456QQxx 2017-09-09 2017-09-11 21:20:30 by 123456QQxx
[MS] [已完结]MS中如何导入XRD衍射文件? (7/2721) yanqunxuan 2011-07-25 2017-09-11 20:03:33 by 苏奎
[MS] [已完结]MS构建表面模型 (2/3292) lidx123 2017-09-05 2017-09-11 18:19:07 by LukTian
[MS] [已完结]表面能和表面形成的区别 (0/540) liuliu198844 2017-09-11 2017-09-11 16:14:45 by liuliu198844
[MS] [已完结]求助MS怎么建Anatase-TiO2(101)、(111)、(100)、(110)面的模型啊??? (4/2253) xs19901119 2014-05-22 2017-09-11 15:24:50 by LukTian
[MS] [已完结]我这个面怎么能变成平的啊?    ( 1 2 ) (12/1187) 圣明3344 2017-09-08 2017-09-11 12:54:19 by 圣明3344
[MS] [已完结]计算加u (3/553) zbq,^_^ 2017-09-11 2017-09-11 12:36:39 by zbq,^_^
[MS] [已完结]优化 (2/482) zbq,^_^ 2017-08-15 2017-09-11 11:00:49 by zbq,^_^
[Vasp&Me ] [已完结]静态计算PDOS问题 (0/423) Katherinexhl 2017-09-11 2017-09-11 10:59:33 by Katherinexhl
[Vasp&Me ] [已完结]ICHARG=1和PAW方法同时使用时应该注意什么? (0/458) ra2ghgzh 2017-09-11 2017-09-11 09:28:23 by ra2ghgzh
[Vasp&Me ] 关于VASPKIT在某些情况下读取自旋密度失败的原因说明    ( 1 2 ) (11/3260) 灯塔守望者 2017-06-21 2017-09-11 08:03:48 by guopu
[Vasp&Me ] [已完结]vasp构建晶体模型选择 (1/673) kiki12 2017-09-10 2017-09-11 02:24:22 by hs0218
[MS] 求助Ms大神,感激不尽 (0/208) M-婷小婷-M 2017-09-10 2017-09-10 23:11:14 by M-婷小婷-M
[MS] [已完结]MS建立氢气时报错 (0/802) MarineKingP 2017-09-10 2017-09-10 20:53:48 by MarineKingP
[Vasp&Me ] 固-气-固的相变动力学如何建立??求助大神 (0/423) casey_chen 2017-09-10 2017-09-10 20:22:47 by casey_chen
[Vasp&Me ] [已完结]vasp计算分子动力学稳定性出错,求助    ( 1 2 ) (16/2353) 冻耗子的小鸡 2016-07-15 2017-09-10 14:12:51 by zhangfrank
[MS] CASTEP模块的问题 (1/589) cui751x 2017-09-08 2017-09-10 13:55:34 by liuxing829
[MS] [已完结]请教诸位:CASTEP理论计算,如何得到HOMO和LUMO的数据? (3/2373) elias2015 2017-02-03 2017-09-10 13:03:40 by zmrright
[MS] [已完结]CASTEP计算MoS2的Obitals,HOMO及以上的数据没有,请问有大侠能解决么? (8/2177) liaoren5 2013-10-11 2017-09-10 12:57:54 by zmrright
[Vasp&Me ] VASP算弹性系数的原理 (5/1787) winpz 2017-09-06 2017-09-10 10:45:05 by 604820259
[QE(Pwsc ] [已完结]安装Quantum ESPRESSO 6.1版本时出现问题    ( 1 2 ) (13/3673) zhaijianhui 2017-08-22 2017-09-09 21:16:52 by 小虫虫LG
[MS] ms 8.0 单机多核安装 (6/1347) yujin548 2016-10-31 2017-09-09 18:25:34 by heal
[Vasp&Me ] 求大神呀,这个虚频怎么才能消掉。 (2/739) 13069378561 2017-09-07 2017-09-09 10:07:24 by 小虫虫LG
[MS] 理论实验不相符? (2/449) jipin129 2017-09-08 2017-09-08 22:15:22 by xiangpan2015
[热点前沿 ] [已完结]通过第一性原理和振动频率计算分子的振动熵 (0/1244) cloverliang 2017-09-08 2017-09-08 16:56:47 by cloverliang
[MS] [已完结]强关联磁性体系SCF不收敛    ( 1 2 ) (11/3556) 浔荆 2014-04-27 2017-09-08 14:14:50 by jzjy1994
[Vasp&Me ] [已完结]VASP计算被killed问题 (8/2173) 博尔宇特 2017-08-01 2017-09-08 10:44:55 by 博尔宇特
[MS] ms第一性原理计算金属氧化物的方法流程, (4/2013) 隼隼隼 2016-10-13 2017-09-08 08:13:17 by xiao英姐姐
[Vasp&Me ] [已完结]求助vasp mpirun -np N 并行计算设置 (0/2245) nanyi 2017-09-08 2017-09-08 05:35:32 by nanyi
[MS] [已完结]如何用MS画出金电极 (2/746) M-婷小婷-M 2017-09-07 2017-09-07 23:25:15 by M-婷小婷-M
[Vasp&Me ] vasp 的band splitting 计算 (0/518) jdblll 2017-09-07 2017-09-07 18:38:29 by jdblll
[Vasp&Me ] [已完结]请教 vasp 5.3 安装问题 (2/1369) hongxiaobug 2017-04-14 2017-09-07 17:28:45 by foru110
[MS] 在MS中添加磁性和自旋的相关步骤 (0/585) 歇斯底琳 2017-09-07 2017-09-07 14:28:50 by 歇斯底琳
[Vasp&Me ] CI-NEB方法 (4/1839) 小虎儿vs龙笑 2017-07-07 2017-09-07 11:53:49 by 小虎儿vs龙笑
[Vasp&Me ] [已完结]单个Ti原子能量计算问题 (1/1432) liu108 2017-09-07 2017-09-07 11:03:00 by 827260864
[Vasp&Me ] [已完结]VASP计算结果不同 (5/1633) 不久又一年 2017-08-30 2017-09-07 10:20:09 by 污妖王
[MS] 【求助】MD umbrella sampling (1/1245) mountwar 2010-12-03 2017-09-07 08:54:33 by 11B329
[Vasp&Me ] [已完结]vasp错误mpirun noticed that process rank 0 (5/6397) 雨蝶飛 2017-05-25 2017-09-07 06:54:11 by 雨蝶飛
[Vasp&Me ] 【求助】算VASP弹性常数时的能量-应变出错    ( 1 2 ) (18/4941) babaleo 2010-08-25 2017-09-07 06:25:23 by lei234
[Vasp&Me ] vasp中分子动力学模拟温度设置问题 (0/1401) hlgzhl 2017-09-06 2017-09-06 22:03:06 by hlgzhl
[其他] [已完结]gaussview 看轨道 (1/636) xlww 2016-10-04 2017-09-06 21:16:42 by dingweilu
[Wien2k& ] [已完结]用VESTA做差分电荷密度图 在晶格框架边缘处的原子的等值面被切开 (1/2612) yetchen 2017-09-06 2017-09-06 17:16:40 by lindasherloo
[资源] [关贴]CASTEP弹性常数计算经典参考文献之一《Solid State Physics》 (33/2778) bashan 2017-04-05 2017-09-06 11:21:34 by winpz
[Vasp&Me ] [已完结]磁构型能量计算 (4/1113) ttlovett 2017-09-04 2017-09-06 10:43:30 by ttlovett
[Vasp&Me ] [已完结]VASP,VEATA做差分电荷 (5/2642) 盛如雨夏 2017-03-09 2017-09-06 10:07:57 by 研究化学
[MS] [已完结]请教castep这种错误怎么解决? (0/598) taifeng123 2017-09-05 2017-09-05 17:24:03 by taifeng123
[MS] MS 中需要构建 gamma-Ga2O3 (1/445) 20042004h 2017-09-04 2017-09-05 12:27:16 by zhaozecheng
[MS] [已完结]Material studio 中如何把斜晶胞转化为正交晶胞? (6/6081) brigsun 2015-12-18 2017-09-04 18:52:40 by 阝东lalala
[MS] 光学性质图分析    ( 1 2 ) (14/1639) 流年风云 2017-08-26 2017-09-04 14:15:21 by 流年风云
[Vasp&Me ] 关于版权 vasp license (4/4051) heaven_sdu 2017-09-03 2017-09-04 13:55:58 by heaven_sdu
[MS] 原子键长怎么测得 (2/504) 也许爱你 2017-08-30 2017-09-04 13:42:46 by 也许爱你
[Vasp&Me ] [已完结]磁性体系计算 (1/1598) 有何不可琼 2017-03-29 2017-09-04 13:29:25 by ttlovett
[Vasp&Me ] [已完结]非线性磁性计算 (9/1930) JABridgman 2017-02-21 2017-09-04 12:10:13 by ttlovett
[资源] [已完结]求助 Fundamentals of Condensed Matter Physics (0/1219) 嗨王and娜娜 2017-09-04 2017-09-04 11:15:33 by 嗨王and娜娜
[热点前沿 ] z2pack求教 (1/1294) jerene 2017-05-05 2017-09-04 06:12:52 by zuehstfa
[其他] [已完结]如何计算等离子体折射率 (0/770) zhouzhi77 2017-09-03 2017-09-03 21:39:37 by zhouzhi77
[Vasp&Me ] [已完结]DOS 画图 勾选轨道的问题 (0/681) lisu555 2017-09-03 2017-09-03 15:11:00 by lisu555
[Wien2k& ] 分波态密度计算,Wien2k和vasp的区别 (4/2260) 哥是传说 2017-03-13 2017-09-03 14:29:09 by peeer
[Vasp&Me ] [已完结]对CsSnI3掺了50%的Br,这个过程中带隙几乎没有变化 (0/566) 一个酸橙子 2017-09-03 2017-09-03 09:55:01 by 一个酸橙子
[Siesta& ] SIESTA怎么样? (4/1245) heweistar 2017-09-01 2017-09-03 09:18:09 by heweistar
[MS] [已完结]在MS中如何将原子修改为离子    ( 1 2 ) (11/1946) 单纯123456 2017-08-15 2017-09-03 08:45:43 by 单纯123456
[MS] 异地怎么连接学校的工作站进行计算? (13/1241) RicKillMercy 2017-08-25 2017-09-02 19:41:05 by clickme
[其他] 【分享】密度泛函PPT    ( 1 2 3 ) (117/10889) qnsyhanjiu 2009-12-09 2017-09-02 17:34:48 by play3598
[MS] [已完结]k点问题 (2/1407) zzjbnu 2017-05-15 2017-09-02 16:40:33 by zzjbnu
[Vasp&Me ] [已完结]关于态密度作图的问题,请指教 (4/1402) maertom 2017-07-24 2017-09-02 14:56:30 by maertom
[Vasp&Me ] [已完结]E-fermi 为什么有时候在OUTCAR里面有,有时候没有 (2/1120) 乌洛托品 2012-11-10 2017-09-02 12:46:13 by shangyuxue
[Vasp&Me ] [已完结]求助phonopy计算声子谱的问题 (8/2420) prince1000 2015-05-20 2017-09-02 12:33:48 by zhffddx
[资源] [已完结]跪求InOOH和In(OH)3的cif文件 (0/452) 清汤冒菜 2017-09-02 2017-09-02 10:49:24 by 清汤冒菜
相关版块跳转
查看