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[热点] 售SCI文章,我:8O5.5.1.O.54,科目齐全,可+急 ncTVBM6AOJHF 2026-11-06 刚刚
[Vasp&Me ] [已完结]关于小分子氧气在钛酸锶表面吸附能计算是否考虑VDW矫正的求助    ( 1 2 ) (14/1519) 木木孤月 2017-08-19 2017-09-18 17:06:22 by nandy蓝
[Vasp&Me ] [已完结]VASP计算NEB,计算结果各个镜像之间的距离为什么是0? (0/694) yuedudouo 2017-09-18 2017-09-18 16:44:11 by yuedudouo
[资源] [已完结]碲烯 (4/2055) 18804892944 2017-09-18 2017-09-18 15:28:33 by 18804892944
[MS] [已完结][关贴]castep计算声子色散,有很多负值怎么办? (8/1429) Crystalspeng 2017-09-17 2017-09-18 14:21:57 by Crystalspeng
[MS] [已完结]计算的掺杂体系的态密度自旋朝上和朝下的图形和文献反着 (2/652) limin2007 2017-09-14 2017-09-18 11:51:45 by 歇斯底琳
[Vasp&Me ] [已完结]vasp.5.4.1计算出错 (0/411) liu108 2017-09-18 2017-09-18 09:08:23 by liu108
[MS] 【求助】如何解决自旋极化计算时的难以收敛问题?    ( 1 2 ) (16/5481) forkn 2010-06-04 2017-09-18 08:50:13 by 歇斯底琳
[Vasp&Me ] [已完结]@dft_family 麻烦来领下你的金币 (2/519) M.冰糖葫芦 2017-09-16 2017-09-17 20:39:43 by dft_family
[Vasp&Me ] [已完结]vasp稀磁半导体,原晶胞计算优化过程中,截断能和能量的问题 (0/615) zhahen123 2017-09-16 2017-09-16 23:25:13 by zhahen123
[Vasp&Me ] 自旋极化 vasp参数怎么设置 (2/600) M.冰糖葫芦 2017-09-14 2017-09-16 17:19:44 by M.冰糖葫芦
[其他] [已完结]pythonTB (1/672) Marky_Dale 2017-09-16 2017-09-16 10:44:33 by liqizuiyang
[MS] 【求助】红外谱 (8/1056) newton3915 2010-06-06 2017-09-15 23:10:05 by 木木筱梓a
[MS] [已完结]求助:硼单质晶体结构参数:晶格参数、空间群、原子坐标位置 (5/2774) suyi20466975 2017-09-05 2017-09-15 20:22:29 by hs0218
[资源] [已完结]求Fe3GeTe2的晶体结构cif文件。 (1/4361) zhlhhc 2017-09-13 2017-09-15 20:09:22 by hs0218
[MS] [已完结]?u (8/1456) zbq,^_^ 2017-09-12 2017-09-15 13:49:25 by zbq,^_^
[Vasp&Me ] vasp接口wannier90如何计算纳米带? (6/2575) 第七敌法师 2016-04-26 2017-09-15 12:50:38 by 园中园
[Vasp&Me ] [已完结]vasp计算问题 (3/1293) 学学学霸 2017-09-14 2017-09-15 08:56:34 by 西风月123
[MS] 有哪位大神分享一下MXenes三种结构的cif (21/1186) 叶落空尘 2017-09-15 2017-09-15 08:31:30 by 小虫虫LG
[Vasp&Me ] [已完结]vasp中计算CI-NEB求助    ( 1 2 ) (11/3318) pcczhouwei 2017-04-20 2017-09-15 08:16:49 by 在你周围
[MS] [已完结]DMOL3模块中经常出现successfully-completed,但是download failed。    ( 1 2 ) (12/3625) 溪水永恒 2015-12-16 2017-09-15 06:54:29 by 18796262890
[Vasp&Me ] [已完结]自选轨道耦合SOC+HSE求助 (5/1372) billvasp 2017-05-07 2017-09-15 06:02:47 by zhengff
[Siesta& ] ATK求解 (2/567) 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? (0/654) 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。 (0/307) 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 (6/2226) 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 (0/633) 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 (21/1625) meizhixin 2017-02-15 2017-09-14 12:31:58 by 轩辕杀剑
[MS] [已完结]自旋极化 (4/920) 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 (3/1056) 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 ) (14/3875) 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? (3/1044) 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 (1/490) Marky_Dale 2017-09-13 2017-09-14 04:04:17 by hs0218
[Vasp&Me ] hse计算光学性质 (4/1416) 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? (1/493) 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 (22/782) 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 ) (12/3526) 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 (0/625) 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 (3/996) 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? (4/826) limeng292632 2017-09-12 2017-09-13 00:21:32 by LukTian
[MS] materials studio 旋转建立CSL晶界模样 (0/2060) 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 (0/847) Yft199495 2017-09-12 2017-09-12 23:46:35 by Yft199495
[Abinit] abinit官网打不开 (0/691) 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 (1/1002) 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 (0/408) 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 (1/778) lisu555 2017-09-12 2017-09-12 14:43:33 by zuocuiping
[Vasp&Me ] [已完结]lev00 运行错误 (6/2068) 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 (3/1356) zorro1984 2010-12-12 2017-09-12 13:07:58 by 苏奎
[MS] MS建层错模型 (23/1104) 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 (9/4141) 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 (5/1895) 为自己改变 2015-10-13 2017-09-12 10:56:43 by 苏奎
[MS] .pot_fmt (20/506) 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! (3/902) 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? (7/2906) yanqunxuan 2011-07-25 2017-09-11 20:03:33 by 苏奎
[MS] [已完结]MS构建表面模型 (2/3401) 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 (0/575) 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??? (4/2311) 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 ) (12/1294) 圣明3344 2017-09-08 2017-09-11 12:54:19 by 圣明3344
[MS] [已完结]计算加u (3/603) zbq,^_^ 2017-09-11 2017-09-11 12:36:39 by zbq,^_^
[MS] [已完结]优化 (2/529) zbq,^_^ 2017-08-15 2017-09-11 11:00:49 by zbq,^_^
[Vasp&Me ] [已完结]静态计算PDOS问题 (0/440) 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? (0/483) 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 ) (11/3475) 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 (1/707) kiki12 2017-09-10 2017-09-11 02:24:22 by hs0218
[MS] 求助Ms大神,感激不尽 (0/236) 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 (0/817) 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 (0/448) 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 ) (16/2558) 冻耗子的小鸡 2016-07-15 2017-09-10 14:12:51 by zhangfrank
[MS] CASTEP模块的问题 (1/628) 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? (3/2449) 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? (8/2289) liaoren5 2013-10-11 2017-09-10 12:57:54 by zmrright
[Vasp&Me ] VASP算弹性系数的原理 (5/1880) 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 ) (13/3936) 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 (6/1389) 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。 (2/760) 13069378561 2017-09-07 2017-09-09 10:07:24 by 小虫虫LG
[MS] 理论实验不相符? (2/478) 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 (0/1268) 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 ) (11/3788) 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 (8/2260) 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, (4/2061) 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 (0/2258) 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 (2/783) 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 (0/534) 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 (2/1415) 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 (0/615) 歇斯底琳 2017-09-07 2017-09-07 14:28:50 by 歇斯底琳
[Vasp&Me ] CI-NEB方法 (4/1888) 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 (1/1475) liu108 2017-09-07 2017-09-07 11:03:00 by 827260864
[Vasp&Me ] [已完结]VASP计算结果不同 (5/1699) 不久又一年 2017-08-30 2017-09-07 10:20:09 by 污妖王
[MS] 【求助】MD umbrella sampling (1/1277) 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 (5/6481) 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 ) (18/5309) 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 (0/1422) hlgzhl 2017-09-06 2017-09-06 22:03:06 by hlgzhl
[其他] [已完结]gaussview 看轨道 (1/668) 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 (1/2655) 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》 (33/2853) bashan 2017-04-05 2017-09-06 11:21:34 by winpz
[Vasp&Me ] [已完结]磁构型能量计算 (4/1167) ttlovett 2017-09-04 2017-09-06 10:43:30 by ttlovett
[Vasp&Me ] [已完结]VASP,VEATA做差分电荷 (5/2755) 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? (0/616) taifeng123 2017-09-05 2017-09-05 17:24:03 by taifeng123
[MS] MS 中需要构建 gamma-Ga2O3 (1/457) 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? (6/6240) brigsun 2015-12-18 2017-09-04 18:52:40 by 阝东lalala
[MS] 光学性质图分析    ( 1 2 ) (14/1690) 流年风云 2017-08-26 2017-09-04 14:15:21 by 流年风云
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