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[热点] 本人最近太闲了,谁有问题可以提,每天会统一回复 一切都是空工 2026-05-15 刚刚
[MS] 【求助】如何设置网络回环啊 (15/2792) 水之源 2011-01-18 2011-01-22 14:07:54 by lbambool
[MS] 【求助】castep 搜索过渡态成功后,怎样确认这个过渡态是正确的? (6/2873) jdy19862002 2010-12-31 2011-01-22 10:33:21 by jdy19862002
[其他] 【求助】稀土元素光谱计算方法 (5/2697) jsheng5059 2011-01-19 2011-01-21 18:45:30 by jsheng5059
[MS] 【求助】DMOL优化构型 (0/226) xiaoboy185 2011-01-21 2011-01-21 16:53:33 by xiaoboy185
[Vasp&Me ] 【求助】求助如何用vasp算应变和应力的关系 (2/2024) hiyangyue 2011-01-20 2011-01-21 16:08:53 by 虾米学习
[MS] 【求助】spin density (2/580) dlthl 2011-01-11 2011-01-20 20:58:30 by goldenfisher
[QE(Pwsc ] 【求助】生成赝式时出现“jjs wrong” 输入文件如下 (7/1257) minmin_0082003 2011-01-14 2011-01-20 20:56:37 by goldenfisher
[MS] 【求助】castep 光学性质计算    ( 1 2 ) (18/2562) spur 2011-01-10 2011-01-20 19:00:12 by awmc2008
[MS] 【其他】MS打开cif文件 (1/1900) myyeah123 2011-01-20 2011-01-20 18:39:45 by xianggui7895
[MS] 【求助】错误提示 (1/545) zhenfeili 2011-01-20 2011-01-20 13:10:23 by zzy870720z
[MS] 【求助】物理吸附的态密度图 (5/2112) liujie5631 2011-01-19 2011-01-20 10:51:18 by hakuna
[Vasp&Me ] 【求助完毕】六方晶格下O2电荷密度为什么严重小? (3/811) cenwanglai 2011-01-18 2011-01-19 19:00:48 by bingmou
[其他] 【求助】实验和理论结合的文献 (1/338) qkzh3091 2011-01-19 2011-01-19 18:54:48 by 志大才疏
[Siesta& ] 【求助】哪位有siesta-3.0-rc2呀? (8/1755) 小木虫于 2011-01-18 2011-01-19 13:43:44 by zhangguangping
[MS] 【求助】银团簇结构用MS分析 (0/427) liuzhun168 2011-01-19 2011-01-19 11:47:57 by liuzhun168
[Vasp&Me ] [关贴]【求助】自动生成VASP 计算原始文件夹 (1/426) 拓海1627 2011-01-18 2011-01-19 11:08:47 by wo8165827
[MS] 【求助】大家用DMOL3算的C60分子的LUMO-HOMO带隙是多少啊? (8/2294) piii700 2011-01-18 2011-01-19 09:53:11 by piii700
[Vasp&Me ] 【求助】请问neighbors.pl如何使用?如何得到团簇原子间的平均键长? (1/281) piaoxue001 2011-01-18 2011-01-19 09:06:55 by piaoxue001
[Wien2k& ] 【求助】求助:在算电荷密度和x射线光谱遇到的问题 (6/1251) hanyanli0475 2011-01-04 2011-01-18 22:04:59 by lifang2009
[QE(Pwsc ] 【求助】dos脚本求助 (5/1038) mqqzjut 2011-01-18 2011-01-18 20:41:15 by souledge
[Siesta& ] 【求助】利用ATK计算出的传输谱为什么有红黑两条曲线,谢谢! (3/860) luckyheizi 2011-01-17 2011-01-18 20:25:07 by zhangguangping
[MS] 【求助】求助 MS 原子占位问题 (6/1632) dingwei8108 2011-01-14 2011-01-18 20:05:49 by dingwei8108
[MS] 【讨论】关于缺陷形成能 (5/1922) 学员H1RkcJ 2009-12-18 2011-01-18 17:00:01 by black_leopard
[Wien2k& ] 【求助】求助,作图时怎样将能带中两个带之间填充上颜色,如图 (5/806) lan徉yang 2011-01-16 2011-01-18 12:38:23 by anin
[MS] 【求助】磁性计算 (3/625) aliceyu 2011-01-18 2011-01-18 12:32:44 by aliceyu
[MS] 【求助】获得配位数的软件 (评阅+1) (4/1010) mjjwhs 2010-09-07 2011-01-18 11:08:57 by amynihao
[MS] 【求助成功】RDF (5/1265) mountwar 2011-01-17 2011-01-18 10:03:39 by mountwar
[Siesta& ] 【求助】请问Siesta中如何计算材料的紫外可见吸收光谱? (0/383) 肌肉博士 2011-01-18 2011-01-18 08:37:41 by 肌肉博士
[MS] 【求助】如何才能成功优化表面模型?? (0/213) clszxh02 2011-01-17 2011-01-17 23:45:06 by clszxh02
[MS] 【求助】关于cell amorphous (0/315) mountwar 2011-01-17 2011-01-17 19:43:24 by mountwar
[MS] 【求助】ms里如何修改氢键的颜色和形式(直径大小,虚实线)? (0/1561) tonytony823 2011-01-17 2011-01-17 16:36:40 by tonytony823
[MS] 【求助】castep问题 (5/1138) Janboma 2010-09-19 2011-01-17 15:52:32 by mjjwhs
[MS] 【求助】求助 B sheet and nanotube 的晶体结构 (5/460) xiaoboy185 2011-01-07 2011-01-17 13:07:32 by xiaoboy185
[MS] 【求助】如何将gjf文件导入到MS中 (5/746) xiaoboy185 2011-01-17 2011-01-17 13:07:16 by xiaoboy185
[Vasp&Me ] 【求助】一个有关结构优化过程中CONTAR的问题    ( 1 2 ) (14/1443) babaleo 2010-10-22 2011-01-17 09:24:20 by babaleo
[MS] 【求助】CASTEP结构优化轨迹文件FrameEnergy的疑问 (1/448) xianggui7895 2011-01-16 2011-01-16 19:44:23 by xianggui7895
[其他] 【求助】学习第一性原理必备知识有哪些? (1/343) yellowstar 2011-01-16 2011-01-16 19:37:05 by zzy870720z
[Vasp&Me ] 【求助】有关POSCAR的问题! (9/1229) 学员UKbkc5 2010-07-30 2011-01-16 19:09:05 by zzy870720z
[Vasp&Me ] 【求助】有关NM稳定性的问题! (0/505) Gina88 2011-01-16 2011-01-16 17:53:07 by Gina88
[Vasp&Me ] 【求助】VASP+PHON算声子谱的简单问题 (2/484) 110327789 2011-01-15 2011-01-16 15:46:49 by gavinliu7390
[Vasp&Me ] 【讨论】Ti 和Zr 等hcp结构晶体的 POSCAR设定(3J) (4/2254) longmei_cn 2009-10-26 2011-01-16 15:11:54 by zugulitang
[Vasp&Me ] 【求助】如何根据cell文件写poscar    ( 1 2 ) (11/1888) xiaowu787 2010-11-02 2011-01-16 14:48:08 by zugulitang
[Vasp&Me ] 【求助】outcar2poscar 从VASP分子动力学的OUTCAR中提取POSCAR出错 (评阅+1) (10/2099) dragonlong 2010-12-23 2011-01-16 14:45:45 by zugulitang
[Vasp&Me ] 【其他】POSCAR里,数字的单位是什么    ( 1 2 ) (10/2018) ustbwgs 2010-12-02 2011-01-16 10:54:15 by sunyang1988
[MS] 【求助】2008sever系统下装不上MS5.5?急求助 (7/463) shelay 2011-01-05 2011-01-16 10:05:17 by shelay
[QE(Pwsc ] 【求助】运行d3时候出现的davcio的错误 (4/790) oxox6085 2011-01-11 2011-01-16 01:01:26 by oxox6085
[MS] 【求助】MS一断网计算就出错。。。 (7/1067) freshman8185 2011-01-14 2011-01-16 00:27:19 by souledge
[Vasp&Me ] 【求助】请问用vasp做弛豫计算后哪里看其应力stress tensor呢? (4/2313) liumiao05 2010-01-19 2011-01-15 23:46:29 by sunyang1988
[MS] 【求助】关于MS中用于高分子的模块问题 (0/410) champion939 2011-01-15 2011-01-15 23:07:23 by champion939
[MS] 【求助】怎样在晶胞中C-C单键的位置添加一苯环 (4/762) hjlyyc 2011-01-11 2011-01-15 22:08:33 by hjlyyc
[Wien2k& ] 【求助】请教如何用XCrySDen画3D Fermi surface? (4/1675) corbin 2010-11-18 2011-01-15 18:56:20 by corbin
[MS] 【求助】请问高手,castep计算后,态密度图和波函数图怎么取得啊? (2/506) tdne1984 2011-01-15 2011-01-15 12:23:16 by xianggui7895
[Vasp&Me ] 【求助】求助VASP文件 求助成功,可关闭 (0/378) gmy1990 2011-01-15 2011-01-15 11:17:06 by gmy1990
[Vasp&Me ] [关贴]【原创】【调查】如果开办VASP培训班,你最想学到什么?    ( 1 2 ) (10/3004) lyntea 2011-01-14 2011-01-15 10:39:21 by blacksky00
[Siesta& ] 【求助】关于atk收敛问题 (4/1157) kaypu 2010-12-06 2011-01-14 23:36:46 by kaypu
[MS] 【求助】Materials Studio 5.0 linux license安装出问题了 (3/1858) suyi20466975 2010-10-16 2011-01-14 23:04:36 by gszdj3699609
[MS] 【求助】怎么用ms给直径变化的单壁碳纳米管建模? (6/1837) frank_zhan 2011-01-10 2011-01-14 22:53:35 by Tower.Tsu
[其他] 【原创】【我的故事】我与小木虫的相识、相知、相伴    ( 1 2 3 4 5 6 .. 9 ) (评阅+10) (85/2202) 夏小悦 2010-12-27 2011-01-14 22:38:33 by tantan2010
[MS] 【求助】求助 (4/371) convenient 2011-01-13 2011-01-14 17:19:49 by xianggui7895
[MS] 【求助】[font=宋体]CO2生成的I型水合物晶胞[/font] (0/204) zilang 2011-01-14 2011-01-14 17:19:32 by zilang
[MS] 【求助】如何用CASTEP做分层态密度图 (2/577) jgq880125 2010-11-28 2011-01-14 16:53:38 by liuhongge1
[MS] 【求助】关于MS4.4的一个问题    ( 1 2 ) (10/1069) llg1987 2011-01-02 2011-01-14 14:52:05 by llg1987
[Vasp&Me ] 【问题征集讨论】CONTCAR中的原子名称说明行 (7/1864) youzhizhe 2010-12-25 2011-01-14 13:55:48 by ustbwgs
[QE(Pwsc ] 【求助】有关degauss的选取以及在计算电声作用量中的作用 (0/1338) 学员UKbkc5 2011-01-14 2011-01-14 13:38:58 by xijinyang
[Siesta& ] [关贴]【原创】有人用ATK软件算过GaN的能带吗? (评阅-2) (0/421) 328756249 2011-01-14 2011-01-14 11:04:31 by 328756249
[其他] 【求助】xrysden不能用键盘输入 (4/853) 改王之王 2011-01-07 2011-01-14 11:01:21 by gzqdyouxia
[Vasp&Me ] 【求助】The distance between some ions is very small (18/3247) ustbwgs 2011-01-08 2011-01-14 10:22:42 by fzuvivi
[MS] 【求助】总是提交作业被非正常退出 (0/505) zhenfeili 2011-01-14 2011-01-14 09:37:24 by zhenfeili
[其他] 【求助】请指教:LMTO计算 (2/569) nancyhe 2011-01-13 2011-01-14 05:19:28 by nancyhe
[Vasp&Me ] 【求助】关于2d的graphene材料真空层的选取 (6/1030) 学员UKbkc5 2010-12-09 2011-01-13 21:56:56 by frank_zhan
[MS] 【求助】符号怎么移动啊 (4/918) mk1599 2011-01-09 2011-01-13 21:45:56 by zd777
[热点前沿 ] [关贴]【求助】异质结 (0/280) mqqzjut 2011-01-13 2011-01-13 21:24:18 by mqqzjut
[Wien2k& ] 【求助】求助用WIEN2K计算core energy binding energy (0/309) xx2008 2011-01-13 2011-01-13 17:53:59 by xx2008
[MS] 【求助】请教怎样用MS建立Al70Ni15Co15的模型。 (0/235) wangla 2011-01-13 2011-01-13 17:27:23 by wangla
[Vasp&Me ] 【求助】界面结合能与外延择优取向 (5/1267) yq2240711 2011-01-10 2011-01-13 17:09:58 by wuyuxiah
[Vasp&Me ] 【求助】缺陷合成及其形成能计算 (0/562) black_leopard 2011-01-13 2011-01-13 15:52:19 by black_leopard
[Abinit] 【原创】abinit 又出新版本了 (评阅+1) (2/507) mrd-81 2011-01-11 2011-01-13 15:33:09 by yy08
[QE(Pwsc ] 【求助】cutoff 过大产生错误,运算停止,错误如下 (6/1315) minmin_0082003 2011-01-10 2011-01-13 15:31:58 by yy08
[MS] 【求助】如何快速查找到原子占位情况? (2/976) kuailedandan 2011-01-12 2011-01-13 12:28:25 by xianggui7895
[Abinit] 【求助】请教 4x4x6 Monkhorst-Pack grid (3/1351) woshiqiube 2011-01-04 2011-01-13 11:48:50 by yy08
[MS] 【求助】MS活性炭可以建模吗? (1/773) sunzhiguo 2011-01-12 2011-01-13 10:33:51 by 想飞的鱼85
[Siesta& ] 【求助】Could not LU factorize问题求助 (2/367) 太白击剑 2010-12-22 2011-01-13 10:26:12 by 思想家
[MS] 【求助】CASTEP的吸附dynamic以及吸附分子频率 (0/554) houfeifan 2011-01-13 2011-01-13 09:18:53 by houfeifan
[Wien2k& ] 【求助】请问用wien2k计算4T磁场下FeC合金的自由能和磁矩应如何设置 (1/536) tinkie0411 2011-01-09 2011-01-13 03:39:10 by tinkie0411
[Vasp&Me ] 【求助】VASP 计算能带处理程序运行提示错误 (0/374) 夕阳西下 2011-01-13 2011-01-13 01:16:43 by 夕阳西下
[MS] 【求助】MS能做这样的图形吗 (5/649) fulin 2010-12-28 2011-01-12 19:09:57 by 锐利的碎片
[其他] 【求助】关于化学键级与离子性的计算 (1/707) liuyusuc 2011-01-06 2011-01-12 15:55:12 by liuyusuc
[其他] 投票:  【其他】第一性原理版块需要女版主吗?[活动结束] (40/2466) cenwanglai 2010-11-26 2011-01-12 15:48:34 by hbcsucy
[热点前沿 ] 【求助】请问一个DFT的基础问题 (0/287) zsjan 2011-01-12 2011-01-12 15:20:27 by zsjan
[Wien2k& ] 【求助】关于画态密度遇到的问题?? (1/554) hanyanli0475 2011-01-11 2011-01-12 13:17:17 by anin
[MS] 【求助】如何用Dmol3计算金属表面能?? (0/379) clszxh02 2011-01-12 2011-01-12 13:12:16 by clszxh02
[Vasp&Me ] 【求助】OUTCAR中有关K点内容的理解 (4/1309) ustbwgs 2011-01-10 2011-01-12 11:11:08 by yzhang2010
[MS] 【求助】计算小分子表面吸附问题!谢谢 (6/1169) jdy19862002 2011-01-04 2011-01-12 09:46:39 by xfy0423
[Vasp&Me ] 【求助】VASP计算结构处理工具 (3/764) enola 2011-01-09 2011-01-12 08:50:29 by enola
[MS] 【求助】频率谱是如何光滑的? (0/203) hhuwanghui 2011-01-11 2011-01-11 21:52:01 by hhuwanghui
[其他] 【求助】fedora 14安装icc打不上patch (2/298) 改王之王 2011-01-11 2011-01-11 18:08:57 by 改王之王
[MS] 【求助】Dmol K-piont 设置问题 (8/641) amywj 2010-12-30 2011-01-11 17:18:20 by fangyuan5687
[MS] 【求助】求助 (1/247) convenient 2011-01-11 2011-01-11 11:48:57 by xianggui7895
[Vasp&Me ] 【其他】vasp5.2 group name (1/268) hlshi 2011-01-11 2011-01-11 09:47:45 by hlshi
[MS] 【求助】MS缺陷模拟 (1/398) bingxing 2011-01-10 2011-01-11 09:23:33 by zd777
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