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 94048.7 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

存档说明

  • 提示：您目前浏览的是本版块存档区的帖子列表。点击这里进入本版块最新列表
    • 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] Applied Surface Science 这个期刊。有哪位虫友投过的能把word模板发给我参考一下嘛 物理学_gyt 2025-12-19 刚刚
    [MS] 【求助】请教药剂在晶体表面的吸附能计算 (3/384) 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) (4/898) 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 (0/613) visualization 2008-03-21 2008-03-21 14:46:40 by visualization
    【求助】固体表面吸附问题 (1/779) 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？ (4/1408) 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 (3/528) 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？ (3/534) 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 (3/473) 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 (6/426) 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 (2/432) whui19820410 2008-03-19 2008-03-20 09:01:19 by whui19820410
    [MS] 【求助】ＭＳ计算出错 (1/352) jingshanfeiyan 2008-03-19 2008-03-19 22:23:21 by skyflyzw
    【求助】关于吸附能的计算公式 (2/1009) 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 (3/439) 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 (3/544) lightgjx 2008-03-18 2008-03-19 19:19:23 by zuozhijun5134
    【求助】MS作图问题 (6/826) yhjiangshiyu 2007-11-21 2008-03-19 16:26:08 by csfn
    [MS] 【求助】Materials-Studio 高人，问些问题 (6/634) 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 (2/449) smlcu 2008-03-09 2008-03-19 14:23:04 by smlcu
    [MS] 作图 5 (1/408) 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？ (4/590) whui19820410 2008-03-18 2008-03-19 08:49:17 by sunmuer
    [MS] 【求助】CASTEP计算 (2/440) 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? (3/769) 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 (3/603) orion416 2008-03-11 2008-03-18 08:42:25 by orion416
    [MS] 【求助】发金币求助 (2/411) 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 (4/632) 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 (2/254) wuchenwf 2008-03-16 2008-03-17 10:30:28 by zhuly
    【求助】赝势与泛函的选择 (5/717) hufeng 2008-03-15 2008-03-17 10:13:14 by wyl04
    [MS] 【求助】Ms4.1无法计算 (2/465) 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？ (0/209) 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 ) (13/1712) 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 (1/301) 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 (2/458) 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？ (6/560) 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? (4/419) 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? (5/823) 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 (1/580) hdh912 2008-03-12 2008-03-12 15:39:16 by liusanbing
    【求助】20金币。关于VASP (5/423) 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 (0/595) yinboseusm 2008-03-12 2008-03-12 10:15:08 by yinboseusm
    [MS] 【求助】DmoL计算态密度分析 (1/550) 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 (5/632) 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 (3/783) 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？ (5/823) buble 2008-01-24 2008-03-10 10:44:31 by c00jsw00
    [MS] 关于rietan的有用的说说吧 (0/345) 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！ (1/479) duoruimi 2008-03-08 2008-03-09 15:57:16 by buble
    [交流]如何算反应的过度态？ (3/270) 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 (0/205) 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 (2/488) vegalew 2008-03-06 2008-03-06 11:28:42 by yhjiangshiyu
    [MS] [求助】断电问题 (1/243) buble 2008-03-05 2008-03-05 15:27:32 by buble
    【求助】怎样解决虚频的问题？ (3/377) 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] (10/1188) 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！ (3/278) eboat 2008-02-21 2008-03-03 18:48:59 by csfn
    【求助】导出的数据精度不够 (1/307) eboat 2008-02-22 2008-03-03 17:59:46 by csfn
    [MS] 急于求助MS (评阅-2) (3/504) 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 (1/157) 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 ) (13/1040) 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 (9/983) dawnlight 2008-01-11 2008-03-01 21:29:59 by chanwee
    [Vasp&Me ] 【求助】vasp安装问题请教，急！！！ (3/597) 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 (0/292) 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 (0/237) 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？ (1/1475) 干冰388 2008-02-29 2008-02-29 21:01:27 by csfn
    [MS] MS4.1安装问题 (评阅-2) (5/513) 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 (2/146) 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？ (1/181) 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 (7/959) 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 ) (16/1301) 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 (0/202) wzg33 2008-02-28 2008-02-28 12:26:20 by wzg33
    【求助】BRMIX问题 (2/183) 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 (4/582) vegalew 2008-02-26 2008-02-27 23:13:09 by vegalew
    [MS] 求linux 版 的material studio (评阅-2) (2/371) 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) (0/696) searainyue 2008-02-27 2008-02-27 09:19:39 by searainyue
    【求助】在ms里能算激发态吗？ (3/704) 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】 (3/497) 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 (2/226) tpp001 2008-01-15 2008-02-26 10:28:33 by tpp001
    [MS] 【求助】如何计算k点的数目 (1/559) 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 (3/625) 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 (2/708) yinboseusm 2008-02-18 2008-02-24 17:39:52 by lei0736
    [MS] oop出错 (1/278) 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 (3/912) zhuly 2008-01-24 2008-02-22 00:50:18 by ccw531
    [Vasp&Me ] [讨论]vasp中如何实现GGA＋U？ (3/573) spur 2008-02-20 2008-02-21 10:47:11 by spur
    [MS] materials studio 4.0　资源合集 (0/713) 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) (4/853) 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 (2/656) wexondft 2008-02-19 2008-02-20 08:42:07 by wexondft
    [MS] Materials Studio 3.2下载地址 (+4.25) (8/927) 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) (4/1853) 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) (4/1006) 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) (5/816) 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) (4/723) huigenghao 2006-04-16 2008-02-18 18:33:57 by greatqi
    [MS] Materials-Studio群50691921 (评阅+3) (0/381) wanghongbo0808 2007-12-04 2008-02-18 17:40:20 by wanghongbo0808
    [MS] 求学Materials-studio (0/309) 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 (0/117) 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？ (0/134) wangzj 2008-02-15 2008-02-18 16:53:18 by wangzj
    [MS] 【求助】求教CASTEP中的两个问题！ (9/1146) 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 (3/810) 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 (9/1329) 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 (2/950) vegalew 2008-01-31 2008-02-08 11:29:06 by beefly
    [MS] castep 结构优化 压力的设置 (4/874) 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 (9/977) 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) (1/523) 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 (3/855) 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