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[热点] 到新单位后,换了新的研究方向,没有团队,持续积累2区以上论文,能申请到面上吗 锦衣卫寒战 2025-12-14 刚刚
[MS] 【求助】求教,为什么加入Co元素后,光电导率会下降 (2/331) zhangzhiweia 2011-03-05 2011-04-27 21:41:55 by buct2010
[MS] 【求助】Dmol出现虚频,对后续性质计算有影响吗? (9/1965) shengfengyu 2010-05-04 2011-04-27 21:39:48 by jinzhulin000
[MS] 【求助】MS5.0中Morphology模块中AE模型 (2/904) angelfirst 2010-09-09 2011-04-27 21:09:14 by franch
[MS] 【求助】dmol中的“有效势”和"轨道电子密度"这两个输出结果在哪? (1/364) zsl_321123 2010-05-28 2011-04-27 19:30:57 by zengfp_buct
[MS] 【求助】dmol 计算参杂过渡元素吸附 (1/222) lishufei 2010-10-08 2011-04-27 19:17:58 by zengfp_buct
[Wien2k& ] 【求助】计算光学性质时图像出问题? (2/392) 改王之王 2011-04-11 2011-04-27 19:14:09 by 改王之王
[MS] 【求助】Dmol性质计算后如何分析 (3/708) nnwang 2011-04-05 2011-04-27 19:06:18 by zengfp_buct
[Vasp&Me ] 【求助】VASP计算体系性能没有f能带电子 (24/5588) langren24 2011-04-07 2011-04-27 14:59:35 by langren24
[Vasp&Me ] 【求助】磁性体系收敛问题 (4/644) taishasa 2011-01-19 2011-04-27 14:48:12 by wangla
[Vasp&Me ] 【求助】vasp 计算光学性质 (5/1784) ywyou 2011-02-19 2011-04-27 14:11:19 by 锐利的碎片
[其他] 请教几个名词的翻译 (3/627) xrhinoceros 2011-04-23 2011-04-27 13:33:26 by xrhinoceros
[Vasp&Me ] 惊天大新闻    ( 1 2 ) (13/1264) chem-yz 2011-04-18 2011-04-27 11:25:02 by chem-yz
[热点前沿 ] 【求助】菜鸟问 第一性优化和分析过程,比较麻烦的是什么呢? (3/429) piaoma 2011-01-21 2011-04-27 11:08:44 by franch
[MS] 【求助】MS问题 (5/431) cmdrz 2011-04-08 2011-04-27 10:41:50 by franch
[MS] 【求助】CASTEP里温度对结构的影响怎么做 (7/1913) bb20052006 2010-05-19 2011-04-27 10:10:57 by bjdyadx
[MS] 【求助】弱弱的一个问题,请问怎么在MS中画氢自由基和氢原子 (1/1683) xiaoqian830606 2011-02-25 2011-04-26 19:23:16 by wzh871115
[QE(Pwsc ] pwscf 收敛性测试问题 (16/3085) dreamboat 2011-04-02 2011-04-26 17:37:41 by souledge
[Vasp&Me ] [关贴]【求助】ssh 登录远程 vasp计算中断问题 (1/335) 拓海1627 2010-11-16 2011-04-26 14:34:19 by mazuju028
[Vasp&Me ] 【求助】vasp考虑自旋轨道耦合的INCAR设置 (1/1115) huangdan9604 2011-01-06 2011-04-26 14:14:02 by repent03
[MS] 探讨石墨烯带隙与超包形状的关系? (9/1181) frank_zhan 2011-04-19 2011-04-26 12:27:29 by 贺仪
[Wien2k& ] 【求助】结构文件不会 请大家帮帮我!!! (3/697) tinkie0411 2011-02-09 2011-04-26 12:24:16 by anin
[Vasp&Me ] 【求助】ENCUT的意思    ( 1 2 ) (12/2897) bnliu 2010-09-08 2011-04-26 11:51:18 by phys
[MS] 【求助】ms中如何假如势函数,比如EAM,比如自己修改过的势函数。    ( 1 2 ) (12/2392) hooge 2010-10-11 2011-04-26 10:05:06 by hooge
[MS] 【求助】何处可以查到无极小分子的键长和键角? (1/346) suyi20466975 2010-12-24 2011-04-26 10:03:20 by suyi20466975
[Wien2k& ] 【求助】wien2k程序    ( 1 2 ) (11/1368) kuangfg1987 2010-07-06 2011-04-26 09:54:14 by 小康康
[MS] 【求助】计算不收敛 (3/605) convenient 2011-03-21 2011-04-26 09:48:04 by convenient
[MS] 【求助】磁性 (4/460) meimeinn 2011-01-16 2011-04-26 09:19:48 by meimeinn
[QE(Pwsc ] 【求助】计算声子谱或能带时的原胞与传统单胞转换问题 (2/1724) zhang668 2011-04-13 2011-04-26 09:08:31 by souledge
[MS] [关贴]【求助】请问用MS如何建立离子 (1/1077) 水之源 2011-04-14 2011-04-26 08:45:18 by 水之源
[MS] 【求助】MS中color maps设置时的问题 (1/926) shiyiwenren 2011-01-07 2011-04-26 08:43:39 by shiyiwenren
[MS] 【求助】求助离子液体建立盒子是的参数 (8/1089) 萱月琪琪 2011-04-11 2011-04-25 22:50:49 by cavediger
[Vasp&Me ] 【求助】能带计算问题 (3/568) nkleof 2010-08-18 2011-04-25 22:25:52 by 贺仪
[其他] 【求助】保持化学计量比表面的构建 (2/256) nkleof 2010-10-27 2011-04-25 20:43:27 by nkleof
[MS] 【求助】固体晶格中各热力学量的物理意义 (5/1153) lgl615427 2011-04-13 2011-04-25 20:18:10 by lgl615427
[其他] 【求助】水电解过程中各反应的激活能求文献 (1/227) bhcsmay 2011-02-12 2011-04-25 20:16:02 by bhcsmay
[Vasp&Me ] 晶格常数优化时inp.m文件格式的问题 (0/409) zhang_jaj 2011-04-25 2011-04-25 18:52:16 by zhang_jaj
[MS] 【求助】那位大侠用过ONETEP 请教 (2/478) wangth08 2011-01-10 2011-04-25 16:27:06 by 花魅山青
[Siesta& ] 【求助】急求!!ATK计算中考虑库伦作用?有奖金币50+ (12/1571) tiejun8046 2011-03-02 2011-04-25 15:50:07 by zhzailan
[热点前沿 ] [关贴]【活动通知】“经验力场分子模拟+第一性原理计算问题讨论互助” (3/300) 御剑江湖 2011-04-24 2011-04-25 15:34:39 by 御剑江湖
[MS] 【求助】请教高手,能带图为什么是红色的?标志的beta?这是怎么回事呢? (13/1322) 尹珺加油 2011-03-18 2011-04-25 14:47:20 by 尹珺加油
[Vasp&Me ] 【求助】有人会用VASP中HSE或者B3LYP 来计算PL谱吗(20金币) (4/1044) seaman8373 2011-02-27 2011-04-25 14:05:05 by uuv2010
[MS] 【求助】castep计算吸收谱异常的原因 (8/872) wuli8 2010-04-12 2011-04-25 13:29:54 by cenwanglai
[MS] 【求助】电子密度图怎么画成这样子呢 (7/1377) 姚姗姗 2010-11-01 2011-04-25 12:22:54 by suyi20466975
[Vasp&Me ] [关贴]并行计算结果是对的,但是每次计算完后都有这样一句话,怎么解决此问题呢? (0/302) 信任开花 2011-04-25 2011-04-25 11:18:27 by 信任开花
[Vasp&Me ] 请问VASP如何计算原子能级,相对能级如何比较? (2/658) first_yg 2011-04-21 2011-04-25 10:17:15 by first_yg
[MS] 【求助】关于结构优化 (7/976) 05111034 2011-04-15 2011-04-25 08:58:59 by 05111034
[MS] 【求助】mulliken population物理含义 (5/3730) wzh上善若水 2010-07-26 2011-04-25 08:30:02 by liangziguangxue
[MS] 【求助】请问 用CASTEP怎么建立In2O3的模型 立方铁锰矿结构怎么建立 (1/592) chuyong 2011-04-13 2011-04-24 21:39:47 by franch
[MS] 【求助】将高斯中的mol格式的文件导入MS以后,要做castep计算,还要做什么? (2/671) candyji 2011-02-17 2011-04-24 21:33:52 by franch
[MS] 用origin怎么画能带图 (0/1080) mk1599 2011-04-24 2011-04-24 16:11:51 by mk1599
[Vasp&Me ] 【求助】如何计算能带有效质量? (8/3073) zzy1123 2011-02-21 2011-04-24 12:33:20 by stractor
[MS] 【求助】dos图分析求助 (2/322) convenient 2011-01-06 2011-04-24 10:12:56 by buct2010
[QE(Pwsc ] 为何我计算出的铁磁性金属在高对称点的能级有跳变? (4/877) gemucai 2011-04-23 2011-04-24 08:56:47 by gemucai
[Vasp&Me ] 【求助】LDA + U 方法什么情况下用    ( 1 2 ) (10/1171) fulin 2010-09-21 2011-04-23 21:27:27 by phys
[MS] 【求助】castep 结构优化 (3/1016) 飘在空中的雨 2011-04-11 2011-04-23 20:48:13 by yaodu
[Vasp&Me ] 问一个极度初级的问题 (3/335) lizeqian 2011-04-23 2011-04-23 17:25:04 by sunyang1988
[MS] 【求助】如何实现晶包掺杂2个过渡金属原子 (金币≥20)(2/89) yguangrui 2011-04-17 2011-04-23 15:31:59 by ahu1221
[MS] 【求助】MS中MAX SCF cycle 怎么设定? (5/1869) ican 2011-03-03 2011-04-22 18:19:56 by qiudong1009
[Abinit] 【求助】关于用ABINIT计算非线性光学的几个问题? (11/2462) yy08 2011-01-13 2011-04-22 16:05:28 by yy08
[其他] 关于第一性原理计算的书籍 (2/812) 尚武精神 2011-04-19 2011-04-22 14:21:44 by 尚武精神
[Vasp&Me ] 16 total processes killed (some possibly by mpirun during cleanup) (1/2252) chuyong 2011-04-22 2011-04-22 13:30:18 by yqzhang6518
[MS] castep (0/222) mk1599 2011-04-22 2011-04-22 11:18:24 by mk1599
[Vasp&Me ] 【其他】层错能 (2/588) gaods101@163 2011-03-06 2011-04-22 09:43:23 by seyou
[QE(Pwsc ] 计算能带前需要对高对称点先进行nscf操作吗? (2/459) gemucai 2011-04-21 2011-04-22 09:42:28 by gemucai
[MS] 【求助】HOMO and LUMO (2/366) jinzhulin000 2011-04-13 2011-04-22 09:13:22 by jinzhulin000
[MS] [关贴]版主乱用私权,关人帖子,还说我态度不好,这事有没有人管 (19/1112) dlthl 2011-04-22 2011-04-22 08:54:23 by youzhizhe
[Vasp&Me ] vasp中NSW的具体意思是什么? (4/2346) lizeqian 2011-04-21 2011-04-22 00:05:52 by phys
[MS] 【求助】能带结构与态密度 (5/1486) guyudan 2011-03-24 2011-04-21 23:10:21 by yaoyinhua
[MS] 【求助】能带分析 (3/777) humeng0811 2011-04-08 2011-04-21 23:03:17 by yaoyinhua
[MS] 【求助】晶体能带计算求助 (2/311) fagege2010 2011-04-17 2011-04-21 22:59:15 by yaoyinhua
[MS] 【求助】请问+U是在几何优化还是再性质计算的时候用呢? (8/1429) freshman8185 2011-04-07 2011-04-21 19:16:01 by hecking
[Vasp&Me ] 【求助】xcrysden中怎么去掉原子 (0/211) yunest 2011-04-21 2011-04-21 17:39:57 by yunest
[MS] 关于K值和截带能    ( 1 2 ) (金币≥20)(11/84) wuyan070987 2011-04-19 2011-04-21 15:45:06 by wuyan070987
[Siesta& ] 【求助】计算出现FAILED inversion in Pulayx (5/573) qjj_fighting 2011-03-29 2011-04-21 14:15:22 by qjj_fighting
[MS] 【求助完成】权重怎么影响能带结构和态密度的,大家讨论一下吧。 (3/1236) Gina88 2011-04-20 2011-04-21 12:56:20 by bingmou
[Vasp&Me ] vasp4.6并行计算过后OUTCAR文件打不开,不知是不是编译参数没搞好? (1/501) positron 2011-04-19 2011-04-21 11:37:12 by hn19870519
[MS] 【求助完成】ms5刚开始能计算,运行了几天之后不知道为什么一直显示running (5/1044) wuyan070987 2011-04-17 2011-04-21 09:01:28 by wuyan070987
[其他] 【求助】PBEPBE是什么泛函? (评阅-1) (5/3833) fangyuan5687 2011-04-15 2011-04-21 08:11:32 by fangyuan5687
[MS] 请问截止能是不是只跟体系中的原子种类和赝势类型有关,与体系原子数无关? (5/1071) yaodu 2011-04-19 2011-04-20 20:07:29 by bingmou
[MS] 【求助】Au(111)属于纳米级别么 (5/517) liujie5631 2011-04-16 2011-04-20 15:45:01 by amynliou
[MS] 【求助】关于castep的输入及参数 (7/1041) zhanping 2010-01-22 2011-04-20 12:41:23 by Zpffpz
[MS] 【求助】MS中的castep收敛问题 (4/1489) reveru 2011-03-10 2011-04-20 08:22:39 by hecking
[Vasp&Me ] 【求助成功】做截断能优化,总能变化趋势却表现为随截断能上升而非下降 (8/1122) Prettyswan 2010-12-14 2011-04-20 07:44:08 by JiDP
[Siesta& ] siesta 一个困惑我好久的问题 (1/701) llmblmb 2011-04-19 2011-04-19 17:57:10 by fengshiquan
[Vasp&Me ] 【求助完毕】自旋多重度对固体slab的几何结构和电子结构有什么影响? (3/762) cenwanglai 2011-04-15 2011-04-19 17:46:37 by sunyang1988
[MS] 【求助】请问castep中如何分析内建场强度 (3/866) yaodu 2010-12-09 2011-04-19 17:00:53 by yaodu
[Vasp&Me ] 【求助】自旋对功函数有影响吗? (4/662) 020080730 2010-05-17 2011-04-19 16:33:06 by valenhou001
[MS] 【讨论】MS计算输出文件无法显示扩展名怎么办? (2/792) chdx0618 2011-03-21 2011-04-19 16:28:08 by yaodu
[Vasp&Me ] vasp的说明书中有很多命令那是怎么用的? (0/244) 贺仪 2011-04-19 2011-04-19 15:39:11 by 贺仪
[MS] 【求助】关于MS计算的输入问题 (2/289) guohui_Hao 2010-12-15 2011-04-19 13:47:52 by guohui_Hao
[Vasp&Me ] 【求助】为什么我的vasp屏幕输出和OUTCAR中有重复语句 (10/1775) byin 2011-04-13 2011-04-19 13:04:38 by byin
[MS] 【求助】DOS 计算求助 (1/409) 562931235 2011-04-16 2011-04-19 12:52:35 by zwz0902
[Vasp&Me ] 【求助】用VASP和BOLTZTRAP算热电性能,怎么对VASP程序进行编译改造? (2/864) wwt_wgs 2011-03-01 2011-04-19 12:09:43 by dwma
[MS] 【求助】关于加电场计算性质的问题 (12/1474) meimeinn 2011-03-31 2011-04-19 11:18:41 by frank_zhan
[Siesta& ] 【交流】SIESTA的读法 (4/660) freewain 2011-04-15 2011-04-19 10:39:03 by tongji888
[QE(Pwsc ] 【求助成功 】PWscf 进行pdos计算报错 error while reading from file (13/2036) hyde1022 2011-02-14 2011-04-19 10:05:37 by guolianshun
[MS] 【求助】dmol3 过渡态消虚频!! (4/2510) juty136 2011-03-21 2011-04-19 09:51:08 by juty136
[MS] 【求助】display style 中的cpk-scale的是什么意思? (4/2414) fishfly80 2010-03-10 2011-04-19 09:39:14 by jianxian20
[Vasp&Me ] 【求助】band calculation error (4/824) ustbwgs 2011-04-17 2011-04-19 09:25:55 by liuhuimeiwoo
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