24小时热门版块排行榜    

申请当版主 | 存档区 |应助排行|1ST强帖排行 小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 订阅

管理团队 (金币库 94062.1 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

专家顾问：
souledge卡开发发dxcharlaryjpchou
荣誉版主：
spurzdhloverwuchenwfwuli8aylayl08zxzj05nono2009fegg7502youzhizhezzy870720zuuv2010御剑江湖yjcmwgkliliangfangben_ladengcenwanglaifzx2008ljw4010
荣誉成员：
ym23yjmaxpaynexirainbowwatermallice_rainstudy163minmin_0082003yllipro_junjieellsakingmazuju028zjuerstractorgzqdyouxiazhang668WDD880227y1ding
905189/91首页上一页868788899091下一页
全部 热点前沿问题讨论 MS Vasp&MedeA Wien2k&FLAPW&ELK Abinit Siesta&Smeagol&Atk QE(Pwscf) 资源 其他 版务
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] 面上模板改不了页边距吧？ ieewxg 2026-03-01 刚刚
[MS] 【求助】请教药剂在晶体表面的吸附能计算 (3/430) jingshanfeiyan 2008-03-19 2008-03-22 08:27:04 by zuozhijun5134
【求助】请问如何计算前线轨道(HOMO、LUMO) (4/973) riodiego 2008-03-20 2008-03-21 21:54:59 by riodiego
[MS] 有做空间分布函数的朋友么 (0/627) visualization 2008-03-21 2008-03-21 14:46:40 by visualization
【求助】固体表面吸附问题 (1/817) jingshanfeiyan 2008-03-21 2008-03-21 10:16:09 by csfn
[MS] 【求助】怎么用ms计算差分电荷密度？ (4/1452) wuli8 2008-03-20 2008-03-21 08:12:40 by buble
[MS] 【求助】请问高手关于界面建模的问题 1 (3/571) 学员H1RkcJ 2008-02-23 2008-03-20 20:03:36 by yinboseusm
【求助】ms 为什么给出这样的警告？ (3/576) wuli8 2008-03-20 2008-03-20 20:00:04 by buble
【求助】矿物晶体表面药剂吸附计算 (3/526) jingshanfeiyan 2008-03-20 2008-03-20 15:01:35 by jingshanfeiyan
[MS] 【求助】 再求Cerius2高手 描述符Atype-H-46和Atype-C-6是何意 有奖回答 多谢大家了 5 (6/489) beyond2046 2008-03-07 2008-03-20 10:30:46 by beyond2046
[MS] [讨论]关于castep模块中spin-polarized值的设定问题 (2/448) whui19820410 2008-03-19 2008-03-20 09:01:19 by whui19820410
[MS] 【求助】ＭＳ计算出错 (1/375) jingshanfeiyan 2008-03-19 2008-03-19 22:23:21 by skyflyzw
【求助】关于吸附能的计算公式 (2/1113) zuozhijun5134 2008-03-19 2008-03-19 20:46:09 by zuozhijun5134
【求助】固体表面原子簇优化的问题 (3/476) jingshanfeiyan 2008-03-19 2008-03-19 20:43:30 by SHY31
[MS] [求助]怎样在castep里建非晶进行计算呀 1 (3/596) lightgjx 2008-03-18 2008-03-19 19:19:23 by zuozhijun5134
【求助】MS作图问题 (6/905) yhjiangshiyu 2007-11-21 2008-03-19 16:26:08 by csfn
[MS] 【求助】Materials-Studio 高人，问些问题 (6/683) wgcui 2008-03-18 2008-03-19 15:41:16 by wgcui
[MS] 请删除吧！谢谢 (金币≥65535)(4/138) xiexie99 2008-03-13 2008-03-19 15:00:47 by fengyidai
[MS] 【讨论】 请教一个有关计算价带导带问题 (2/478) smlcu 2008-03-09 2008-03-19 14:23:04 by smlcu
[MS] 作图 5 (1/440) whitta700 2008-03-19 2008-03-19 10:41:16 by totem
[MS] 【求助】有人做气体在晶体掺杂表面的第一性原理模拟的么？ (4/731) whui19820410 2008-03-18 2008-03-19 08:49:17 by sunmuer
[MS] 【求助】CASTEP计算 (2/472) dangsuihu 2008-03-13 2008-03-18 10:46:02 by fengyan166
【求助】material studio中DMol3模块用的是平面赝势波吗? (3/874) sllmnls 2008-03-17 2008-03-18 09:05:42 by csfn
【求助】如何将坐标文件转化成ms中的3d文件 (3/645) orion416 2008-03-11 2008-03-18 08:42:25 by orion416
[MS] 【求助】发金币求助 (2/481) yc258258 2008-03-16 2008-03-17 20:54:41 by acridine
[MS] [关贴]【求助】计算体系的磁性 3 (4/684) liusanbing 2008-03-17 2008-03-17 15:54:58 by csfn
【求助】求助关于 VASP的两个问题 谢谢各位前辈 (2/258) wuchenwf 2008-03-16 2008-03-17 10:30:28 by zhuly
【求助】赝势与泛函的选择 (5/743) hufeng 2008-03-15 2008-03-17 10:13:14 by wyl04
[MS] 【求助】Ms4.1无法计算 (2/512) yuerainsea 2008-03-14 2008-03-17 09:33:46 by yuerainsea
[MS] [求助]Dmol计算输出结果错误，为什么？ (0/218) liusanbing 2008-03-17 2008-03-17 08:46:36 by liusanbing
[MS] 【求助】20金币求助一个单位换算问题 20 (金币≥1)(4/157) xing123 2008-03-14 2008-03-16 20:48:58 by acridine
[MS] 【求助】 CASTEP计算单原子能量不收敛问题（帖出了para，cell文件）    ( 1 2 ) (13/1799) vegalew 2008-01-10 2008-03-16 09:26:25 by acridine
[Vasp&Me ] 【求助】如何构造一维单原子链 (1/334) xiaohong508 2008-03-14 2008-03-14 19:47:13 by jghe
[Vasp&Me ] 【求助】几何结构优化和分子动力学 (2/477) wyanchao 2008-03-14 2008-03-14 15:44:45 by lei0736
[MS] 【求助】用于量子化学计算的软件？ (6/629) chenjing4210 2008-03-11 2008-03-13 19:32:43 by chenjing4210
[MS] [求助]这个问题会是什么原因呢? (4/462) buble 2008-03-13 2008-03-13 18:36:23 by xuexiaosong
[MS] 【求助】请问分子模拟的论文投哪个杂志容易中? (5/891) wzg33 2008-03-10 2008-03-12 16:27:53 by yhjiangshiyu
[MS] 【求助】在MS输出结果中磁矩应该怎样看 (1/604) hdh912 2008-03-12 2008-03-12 15:39:16 by liusanbing
【求助】20金币。关于VASP (5/460) dwma 2008-03-10 2008-03-12 10:40:15 by dogtu
[MS] 【求助】高手们介绍下使用MS建立界面模型的经验吧 (0/615) yinboseusm 2008-03-12 2008-03-12 10:15:08 by yinboseusm
[MS] 【求助】DmoL计算态密度分析 (1/585) liusanbing 2008-03-11 2008-03-11 15:56:59 by acridine
[MS] ［求助］怎么把能量捣估出来呢？ 4 (5/686) 心宁 2008-02-26 2008-03-10 23:40:45 by 心宁
[MS] 【求助】请问电荷密度的2d，3d显示如何做 (3/859) xwzhanglulu 2008-03-04 2008-03-10 12:10:31 by zuozhijun5134
【求助】请问Vasp软件在哪可以下载？ (5/852) buble 2008-01-24 2008-03-10 10:44:31 by c00jsw00
[MS] 关于rietan的有用的说说吧 (0/372) liuguangnankai 2008-03-09 2008-03-09 21:45:19 by liuguangnankai
[MS] 求助：做过渡态的结果。xcd图如何分析！ (1/540) duoruimi 2008-03-08 2008-03-09 15:57:16 by buble
[交流]如何算反应的过度态？ (3/277) hfyg2001 2008-03-07 2008-03-07 21:39:59 by lianghust
[MS] 【求助】ms4.0以上的版本的系统要求 (0/215) watermall 2008-03-07 2008-03-07 11:15:38 by watermall
[MS] [求助]大体系K点和SCF收敛性问题 (2/507) vegalew 2008-03-06 2008-03-06 11:28:42 by yhjiangshiyu
[MS] [求助】断电问题 (1/256) buble 2008-03-05 2008-03-05 15:27:32 by buble
【求助】怎样解决虚频的问题？ (3/406) hfyg2001 2008-03-03 2008-03-04 15:00:42 by K372
[MS] 《分子模拟》(ACCELRYS DISCOVERY STUDIO)V1.6 新增For Linux[ISO] (10/1295) chonght 2008-01-24 2008-03-03 23:35:59 by shuzzyhjw
[求助][大家帮忙看看这个问题如何回答，多谢！ (3/292) eboat 2008-02-21 2008-03-03 18:48:59 by csfn
【求助】导出的数据精度不够 (1/331) eboat 2008-02-22 2008-03-03 17:59:46 by csfn
[MS] 急于求助MS (评阅-2) (3/579) p30 2008-03-03 2008-03-03 13:18:20 by wexondft
[Vasp&Me ] 【讨论】如何使用vasp进行特定方向的强度计算 (1/160) guitar2033 2008-03-03 2008-03-03 09:35:50 by csfn
【求助】求Cerius2高手 其中的三个描述符是什么意思 有奖回答 多谢了    ( 1 2 ) (13/1094) beyond2046 2008-02-29 2008-03-02 14:52:47 by beyond2046
[MS] 【求助】MS中各种材料晶格常数来源 (9/1053) dawnlight 2008-01-11 2008-03-01 21:29:59 by chanwee
[Vasp&Me ] 【求助】vasp安装问题请教，急！！！ (3/625) sw-2384 2008-02-29 2008-03-01 15:57:20 by sw-2384
[MS] 【求助】急需晶体结构的数据库 谢谢 (0/308) xuelian172 2008-03-01 2008-03-01 10:59:09 by xuelian172
[MS] 【求助】分子晶体的原子坐标，5个金币 (0/246) wangxiangyuan 2008-03-01 2008-03-01 10:33:40 by wangxiangyuan
[MS] 【求助】如何分析单个原子的分态密度？ (1/1536) 干冰388 2008-02-29 2008-02-29 21:01:27 by csfn
[MS] MS4.1安装问题 (评阅-2) (5/548) icwafer 2008-02-23 2008-02-29 18:44:10 by 干冰388
【求助】什么软件能进行L(S)DA+U处理 (2/152) hufeng 2008-02-29 2008-02-29 11:22:32 by hufeng
【求助】怎么在ms搭建晶体分子过程中，输入占有率不同的原子？ (1/184) sarah619 2008-02-27 2008-02-29 09:31:17 by wendaoliuxu
[MS] 【求助】怎么在ms搭建晶体分子过程中输入多个原子 (7/1062) leijunfeng 2008-02-27 2008-02-29 09:16:49 by wendaoliuxu
[MS] 求助：用MS进行晶体结构模拟    ( 1 2 ) (16/1426) cocogol 2008-02-22 2008-02-29 08:29:03 by cocogol
[MS] 求助：dpd里的2分支结构能不能算 (0/214) wzg33 2008-02-28 2008-02-28 12:26:20 by wzg33
【求助】BRMIX问题 (2/187) bingmou 2008-02-27 2008-02-28 11:00:24 by bingmou
[MS] [求助]MS的CASTEP模块，优化晶面结构的时候出错，求高人救火 (4/624) vegalew 2008-02-26 2008-02-27 23:13:09 by vegalew
[MS] 求linux 版 的material studio (评阅-2) (2/397) hdh912 2008-02-18 2008-02-27 10:55:18 by c00jsw00
[MS] focite几何优化结果不收敛 (评阅-2) (0/705) searainyue 2008-02-27 2008-02-27 09:19:39 by searainyue
【求助】在ms里能算激发态吗？ (3/747) leijunfeng 2008-01-04 2008-02-27 09:14:25 by linda358
[MS] 【求助】分子晶体的原子坐标，5个金币【已完成望版主代扣金币给suntao1982】 (3/536) cailiuqing 2008-02-26 2008-02-26 16:45:17 by suntao1982
【求助】如何建立所需文件夹来计算NaCl结构的弹性常数 (2/232) tpp001 2008-01-15 2008-02-26 10:28:33 by tpp001
[MS] 【求助】如何计算k点的数目 (1/584) zhxd86 2008-01-29 2008-02-26 09:13:29 by zzhlax
[MS] [讨论]有关用MS模拟投稿的讨论 (3/667) snowgary 2008-02-19 2008-02-25 13:08:42 by 心宁
[MS] 【求助】结构优化后晶格常数改变 (2/807) yinboseusm 2008-02-18 2008-02-24 17:39:52 by lei0736
[MS] oop出错 (1/293) mengsk 2008-02-22 2008-02-22 17:08:49 by yalefield
【求助】vasp赝势下载:对提供帮助的朋友有金币相谢! 1 (3/1007) zhuly 2008-01-24 2008-02-22 00:50:18 by ccw531
[Vasp&Me ] [讨论]vasp中如何实现GGA＋U？ (3/595) spur 2008-02-20 2008-02-21 10:47:11 by spur
[MS] materials studio 4.0　资源合集 (0/730) lvzhu2007 2008-02-20 2008-02-20 22:26:01 by lvzhu2007
[MS] 有没有用Materials-Studio做分子筛吸附的 (评阅+1) (4/944) 追风16 2007-12-24 2008-02-20 21:23:11 by zyy816
【求助】DMOL3中过渡态搜索方法 (2/688) wexondft 2008-02-19 2008-02-20 08:42:07 by wexondft
[MS] Materials Studio 3.2下载地址 (+4.25) (8/993) xzhdty 2006-04-22 2008-02-18 20:56:03 by riptide
[MS] 分子动力学软件使用感言 (评阅+5) (4/1946) itismineok 2007-08-06 2008-02-18 18:37:35 by xiaowu759
[MS] 发现一个量子化学软件非常全的地方 (+0.25) (4/1044) wrg7409 2006-04-02 2008-02-18 18:37:19 by baozhongzhu
[MS] Materials Studio Modeling 4.0版也有了 (+2.5) (评阅+3) (5/878) guojjun 2006-04-17 2008-02-18 18:34:31 by mfengfzu
[MS] 分子量计算软件MMCALC (+2) (评阅+4) (4/765) huigenghao 2006-04-16 2008-02-18 18:33:57 by greatqi
[MS] Materials-Studio群50691921 (评阅+3) (0/422) wanghongbo0808 2007-12-04 2008-02-18 17:40:20 by wanghongbo0808
[MS] 求学Materials-studio (0/363) l_quanshen 2008-02-04 2008-02-18 17:05:33 by l_quanshen
[MS] [关贴]水在高聚物中的扩散 (0/120) lhblhb_0 2008-02-07 2008-02-18 16:57:44 by lhblhb_0
[Vasp&Me ] [关贴]这样计算材料的 bulk modulus 对否？ (0/137) wangzj 2008-02-15 2008-02-18 16:53:18 by wangzj
[MS] 【求助】求教CASTEP中的两个问题！ (9/1348) giep2008 2007-12-09 2008-02-17 11:43:58 by 心宁
[MS] 实用化工计算机模拟－MATLAB在化工中的应用 (3/847) zoule925 2008-01-03 2008-02-14 15:33:12 by ldld76
[MS] 求助：学习Materials－studio需要的时间和方法 (9/1429) liliu789 2007-12-14 2008-02-14 09:51:58 by Tlone123
【求助】十万火急求救:CASTEP的优化时候SCF的smearing有什么讲究 (2/1013) vegalew 2008-01-31 2008-02-08 11:29:06 by beefly
[MS] castep 结构优化 压力的设置 (4/925) yinboseusm 2008-01-26 2008-02-07 17:33:34 by acridine
【求助】请问大家一个关于计算过程中断电的问题 (9/1194) cometring 2008-01-09 2008-02-03 10:47:34 by zzgyb
【求助】用什么能算大分子链聚合物 (评阅+1) (1/570) spacewangzi 2007-12-29 2008-02-01 11:11:54 by moueor
【求助】CASTEP中关于原子固定的问题 (3/959) vegalew 2008-01-25 2008-01-31 16:54:43 by vegalew
905189/91首页上一页868788899091下一页
相关版块跳转
查看