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[热点] 售SCI一区文章,我:8.O.55.1.O.54,科目齐全,可伽急 40ms4Wlo4umh 2026-09-16 刚刚
[MS] 【求助】用castep计算掺杂AlN出了问题 (2/575) 拍拍熊出隐刀 2011-04-01 2011-04-30 17:10:06 by xd星期八
[Siesta& ] 【求助】怎么将siesta中的静电势ElectrostaticPotential的数据导出啊 (4/1788) 伐木工 2011-04-02 2011-04-30 14:58:57 by 伐木工
[MS] 分享一篇第一性原理计算的石墨烯和硼化氮复合材料 (评阅+2) (1/551) zsl_321123 2011-04-29 2011-04-30 09:06:32 by jinzhulin000
[版务] [关贴]【其他】二零一一年四月份版主值日报道帖    ( 1 2 3 4 ) (评阅+5) (32/1531) zzy870720z 2011-03-31 2011-04-29 22:56:49 by zsl_321123
[Siesta& ] 【求助】siesta中如何使用XC.Hybrid (5/797) corbin 2010-08-11 2011-04-29 20:51:30 by ifmc1234
[热点前沿 ] 【求助】谁会做这个图啊? (6/1326) funk223 2011-04-17 2011-04-29 19:31:56 by woshilaoer8381
[MS] 【求助】MS安装中gateway 的问题 (2/659) ese 2011-04-28 2011-04-29 16:54:37 by ese
[Vasp&Me ] 【求助】关于自旋计算下的CHGCAR文件 (1/583) zsjan 2011-01-02 2011-04-29 16:28:41 by keitapsp
[Vasp&Me ] 【求助】vasp如何快速测试参数是否正确? (6/1241) yangprc 2011-04-10 2011-04-29 16:12:41 by zsl_321123
[Vasp&Me ] 能级分布 (7/730) wanglei200 2011-04-28 2011-04-29 15:42:18 by first_yg
[MS] 【求助】如何根据优化好的结构 计算合金的 晶格常数? (2/1021) rose_marry 2011-04-11 2011-04-29 12:15:10 by James_ever
[热点前沿 ] 【求助】声子计算得到的动力学矩阵包含了什么信息? (1/693) identation 2010-12-08 2011-04-29 11:23:04 by zhang668
[Vasp&Me ] 【求助】VASP算CdSe量子点的能隙 (2/2039) lichain 2011-04-14 2011-04-28 22:10:06 by bingmou
[MS] 请教各位高手,用CASTEP计算时,对于元素部分取代时如何 对比前后DOS? (1/891) haoyp 2011-04-28 2011-04-28 21:39:53 by css8170
[其他] 【求助】大连化物所 联合培养学生 (6/956) ope123456789 2011-04-16 2011-04-28 21:29:07 by yyttu001
[Siesta& ] 【求助】ATK中处理DOS和PDOS的脚本! (1/679) gradius 2011-02-22 2011-04-28 20:59:58 by franch
[Vasp&Me ] 哪位大侠帮我看看这个能级图是如何画出来的,不是能带图 (3/1693) first_yg 2011-04-28 2011-04-28 16:59:24 by first_yg
[MS] 【求助】咨询有关Dmol中Deformation charge differences介绍或计算的文献 (1ST强帖+1)(1/411) 天棚元帅 2010-07-16 2011-04-28 16:15:13 by zsl_321123
[Abinit] 【求助】赝势中考虑到了相对论效应 是否计算中一定要考虑阿 (2/989) meyhf 2011-04-16 2011-04-28 11:55:24 by lihb734
[MS] dmol3 binding energy total energy (1/1223) scq123 2011-04-25 2011-04-28 10:23:39 by scq123
[Siesta& ] 【求助】siesta 优化晶胞 (3/2092) louazhao 2011-04-12 2011-04-28 09:36:50 by tongji888
[Vasp&Me ] VASP可以一次运行多个吗? (4/855) stringer2018 2011-04-28 2011-04-28 09:31:38 by stringer2018
[MS] 【求助】castep计算失败如何查找原因 (4/1616) handanfxp 2009-11-29 2011-04-27 23:06:02 by yaodu
[其他] 忍不住问问:第一性原理如何算XRD? (3/737) cenwanglai 2011-04-27 2011-04-27 22:47:05 by bingmou
[MS] 【求助】use symmetry or not (3/1298) mountwar 2011-04-03 2011-04-27 22:23:06 by yaodu
[MS] 【求助】求教,为什么加入Co元素后,光电导率会下降 (2/450) 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? (9/2649) 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 (2/1018) 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? (1/461) 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 (1/304) 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? (2/471) 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 (3/965) 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 (24/7007) langren24 2011-04-07 2011-04-27 14:59:35 by langren24
[Vasp&Me ] 【求助】磁性体系收敛问题 (4/783) taishasa 2011-01-19 2011-04-27 14:48:12 by wangla
[Vasp&Me ] 【求助】vasp 计算光学性质 (5/2083) 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 (3/803) xrhinoceros 2011-04-23 2011-04-27 13:33:26 by xrhinoceros
[Vasp&Me ] 惊天大新闻    ( 1 2 ) (13/1590) 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? (3/570) piaoma 2011-01-21 2011-04-27 11:08:44 by franch
[MS] 【求助】MS问题 (5/955) 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 (7/2241) 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 (1/1741) xiaoqian830606 2011-02-25 2011-04-26 19:23:16 by wzh871115
[QE(Pwsc ] pwscf 收敛性测试问题 (16/3827) 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 (1/464) 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 (1/1214) 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? (9/2014) 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!!! (3/874) tinkie0411 2011-02-09 2011-04-26 12:24:16 by anin
[Vasp&Me ] 【求助】ENCUT的意思    ( 1 2 ) (12/3490) 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 ) (12/3140) 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? (1/411) suyi20466975 2010-12-24 2011-04-26 10:03:20 by suyi20466975
[Wien2k& ] 【求助】wien2k程序    ( 1 2 ) (11/1743) kuangfg1987 2010-07-06 2011-04-26 09:54:14 by 小康康
[MS] 【求助】计算不收敛 (3/723) convenient 2011-03-21 2011-04-26 09:48:04 by convenient
[MS] 【求助】磁性 (4/631) 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 (2/1998) 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 (1/1135) 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 (1/1051) 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 (8/1266) 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 (3/746) 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 (2/321) 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 (5/1459) 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 (1/294) 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 (0/487) 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 (2/576) 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+ (12/3018) 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” (3/384) 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? (13/1590) 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) (4/1271) 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 (8/1084) 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 (7/1700) 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? (0/412) 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? (2/761) first_yg 2011-04-21 2011-04-25 10:17:15 by first_yg
[MS] 【求助】关于结构优化 (7/1324) 05111034 2011-04-15 2011-04-25 08:58:59 by 05111034
[MS] 【求助】mulliken population物理含义 (5/4001) 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 (1/675) 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? (2/761) candyji 2011-02-17 2011-04-24 21:33:52 by franch
[MS] 用origin怎么画能带图 (0/1165) 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? (8/3646) zzy1123 2011-02-21 2011-04-24 12:33:20 by stractor
[MS] 【求助】dos图分析求助 (2/426) 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? (4/1232) 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 ) (10/1606) fulin 2010-09-21 2011-04-23 21:27:27 by phys
[MS] 【求助】castep 结构优化 (3/1175) 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 (3/473) 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? (5/2144) 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? (11/2969) 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 (2/908) 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) (1/2343) chuyong 2011-04-22 2011-04-22 13:30:18 by yqzhang6518
[MS] castep (0/280) mk1599 2011-04-22 2011-04-22 11:18:24 by mk1599
[Vasp&Me ] 【其他】层错能 (2/667) 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? (2/559) gemucai 2011-04-21 2011-04-22 09:42:28 by gemucai
[MS] 【求助】HOMO and LUMO (2/478) 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 (19/1276) 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? (4/2691) lizeqian 2011-04-21 2011-04-22 00:05:52 by phys
[MS] 【求助】能带结构与态密度 (5/1949) guyudan 2011-03-24 2011-04-21 23:10:21 by yaoyinhua
[MS] 【求助】能带分析 (3/983) humeng0811 2011-04-08 2011-04-21 23:03:17 by yaoyinhua
[MS] 【求助】晶体能带计算求助 (2/423) 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? (8/1987) freshman8185 2011-04-07 2011-04-21 19:16:01 by hecking
[Vasp&Me ] 【求助】xcrysden中怎么去掉原子 (0/264) 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 (5/817) qjj_fighting 2011-03-29 2011-04-21 14:15:22 by qjj_fighting
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