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
905179/91首页上一页777879808182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] 博士读完未来一定会好吗 stryry 2025-12-18 刚刚
    [MS] 【求助】服务器配置+系统安装 问题 15 (3/278) 52nana 2008-09-02 2008-09-03 20:37:44 by 52nana
    [MS] 【请教】 CASTEP (2/149) tsb1980 2008-09-03 2008-09-03 17:18:04 by jieweiwei
    [MS] [求助]关于弹性常数分析,评审意见 (2/181) yuerainsea 2008-09-03 2008-09-03 17:02:16 by yuerainsea
    [Vasp&Me ] 【求助】用vasp如何计算晶体的焓呢？ (0/120) flyman-1984 2008-09-03 2008-09-03 16:27:06 by flyman-1984
    [MS] 【求助】Amorphous cell怎么求溶解度参数 (3/588) liujie5631 2008-09-03 2008-09-03 13:27:21 by liujie5631
    [MS] 帮我看看这张dos图吧 (0/258) bingxing 2008-09-03 2008-09-03 09:27:38 by bingxing
    [MS] CASTEP计算弹性常数 (0/342) benzscu 2008-09-03 2008-09-03 07:34:14 by benzscu
    [Vasp&Me ] [求助] 在vasp里如何实现自旋轨道偶合 谢谢 (0/115) mermaid1128 2008-09-02 2008-09-02 13:52:38 by mermaid1128
    【求助】电子局域函数 (2/302) jieweiwei 2008-09-01 2008-09-02 11:27:01 by jieweiwei
    【求助】菜鸟学MS, 怎么相对旋转？ (2/155) changjiang77 2008-09-01 2008-09-02 10:56:53 by awpsr
    【求助】如何在MS中实现一定速率的升温和降温操作 (5/532) xmuyjm 2008-08-31 2008-09-02 08:22:54 by renwenpo
    【求助】内聚能和结合能 (7/1143) jieweiwei 2008-08-30 2008-09-01 22:58:55 by acridine
    [MS] 【求助】计算能带为什么会出错 (1/112) liusanbing 2008-09-01 2008-09-01 15:56:30 by jieweiwei
    [MS] 【求助】MS4.1的Discover模块license (0/82) wujiangjie 2008-09-01 2008-09-01 15:26:36 by wujiangjie
    [MS] [求助]那位大侠有完整的MS 4.3下载 (1/357) changjiang77 2008-09-01 2008-09-01 14:12:37 by lwjonly
    [MS] [求助]MS4.3 中Reflex模块的liscence (0/238) changjiang77 2008-09-01 2008-09-01 07:06:06 by changjiang77
    [MS] 谁知道哪里能找到 linux 使用MS 的说明书 (0/73) allawwp 2008-08-31 2008-08-31 22:31:14 by allawwp
    【求助】怎么用castep计算4f电子呀，如何设置 (1/169) lzb11123 2008-08-31 2008-08-31 17:38:10 by zdhlover
    [MS] MS中原子不见了 (2/204) bingxing 2008-08-30 2008-08-31 16:09:01 by bingxing
    [Vasp&Me ] 【求助】vasp5.x 500 (7/773) nanoeer 2008-08-25 2008-08-31 12:54:36 by cationly
    [MS] [求助] 安装了MS, 但是帮助里图片都不能显示，请高人指教。 (1/66) changjiang77 2008-08-30 2008-08-31 11:22:56 by changjiang77
    【求助】Castep计算大体系，瓶颈是CPU还是内存    ( 1 2 ) (11/1262) mengsk 2008-05-23 2008-08-31 11:22:08 by cdcabc
    [MS] MS4.2 中Dmol3模块的升级文件谁有？ (0/63) fuzp 2008-08-31 2008-08-31 09:49:57 by fuzp
    【求助】castep问题2个 (3/391) monowolf 2008-08-29 2008-08-31 08:47:47 by nright
    [MS] gaussview建模-MS计算 (评阅+2) (3/687) tangsw911 2008-07-05 2008-08-30 22:23:33 by jghe
    [MS] 【求助】CASTEP找到过渡态，但没做红外频率 (0/84) mengsk 2008-08-30 2008-08-30 14:11:12 by mengsk
    [MS] 求助 (0/61) stonezhoujun 2008-08-30 2008-08-30 10:40:43 by stonezhoujun
    [MS] 【求助】dmol优化后结构不能保存？ (2/126) qli0218 2008-08-11 2008-08-30 08:22:06 by qli0218
    【求助】在castep中怎样计算fermi surface？ (3/492) woshilaoer 2008-08-18 2008-08-30 00:06:06 by tanxingyi2
    [MS] 【求助】O2的优化 (0/96) jieweiwei 2008-08-29 2008-08-29 21:00:11 by jieweiwei
    【求助】原子的Muliken静电荷布局数 (2/340) jieweiwei 2008-08-29 2008-08-29 16:35:30 by jieweiwei
    [MS] 紧急求援 5 (1/143) redhxn 2008-08-27 2008-08-29 15:40:37 by zxzj05
    [MS] 【求助】晶体场分裂能 (8/734) jieweiwei 2008-08-24 2008-08-29 13:33:26 by spur
    [MS] 求助：band structure (3/582) zsyf 2008-08-28 2008-08-29 13:09:06 by jieweiwei
    [MS] 【求助】介观模拟中分子的体积怎么算 (3/279) liujie5631 2008-08-27 2008-08-29 12:23:50 by liujie5631
    [MS] [求助]轨道重叠集居数的定义 (1/192) buble 2008-08-28 2008-08-29 11:32:21 by hopingzmn
    [MS] 【交流】氮化镓、氮化铝的化学势 (5/545) jieweiwei 2008-08-27 2008-08-29 11:25:29 by hopingzmn
    [MS] 建了一个MS-DMol3群68435997，欢迎相关人员加入哈！ (0/64) jiawdd 2008-08-29 2008-08-29 10:55:28 by jiawdd
    [MS] 【求助】缺陷的电荷态 (0/76) jieweiwei 2008-08-29 2008-08-29 10:30:25 by jieweiwei
    [MS] 【求助】如何将Dpd_xyz文件转换成其他画图软件可读的格式 5 (0/254) 古巨风 2008-08-29 2008-08-29 10:03:21 by 古巨风
    [MS] 【求助】如何将MS计算中产生的位置文件保存下来用其他软件绘图 2 (2/162) 古巨风 2008-08-28 2008-08-29 10:00:12 by 古巨风
    【求助】MS中castep计算electron density difference中遇到的问题 (6/1382) 378287892 2008-08-27 2008-08-28 20:36:56 by acridine
    [MS] 求助 5 (0/70) chenshanjun 2008-08-28 2008-08-28 14:55:46 by chenshanjun
    [Vasp&Me ] 【求助】请问PARCHG和CHGCAR中的数据的单位是什么? (1/290) wwlphys 2008-08-25 2008-08-28 14:11:03 by hgye
    [MS] 【资源】最新MS学习光盘    ( 1 2 ) (72/5079) 066040223 2008-06-24 2008-08-28 10:37:21 by xiangshu123
    [MS] 带有queue的系统中castep不能queuing? (0/66) fuzp 2008-08-28 2008-08-28 10:36:55 by fuzp
    【求助】请问弹性的稳定性判据 (1/175) 学员H1RkcJ 2008-08-21 2008-08-28 09:20:18 by ocean08
    [Vasp&Me ] 【求助】如何用vasp计算basin和波恩有效电荷 5 (3/778) liubainian 2008-08-21 2008-08-28 09:05:38 by liubainian
    [MS] 【求助】Adsorption的loading问题 (2/110) payne 2008-08-25 2008-08-28 08:18:25 by 紊流
    【求助】castep中计算数据的零点能量基点在哪里？ (3/527) xz7000 2008-08-27 2008-08-27 22:51:11 by xz7000
    [MS] 请问有谁知道甲烷分子的截面参数? 10 (0/41) chenshanjun 2008-08-27 2008-08-27 22:34:23 by chenshanjun
    [MS] [求助]介孔材料的模型怎么建啊!!! 5 (0/71) wujianyang 2008-08-27 2008-08-27 20:37:41 by wujianyang
    [MS] 一篇三族氮化物的综述 (2/119) jieweiwei 2008-08-27 2008-08-27 20:14:24 by jghe
    【求助】能带结构作图 (4/340) zsyf 2008-08-26 2008-08-27 17:08:01 by zsyf
    [MS] 【求助】稀土金属的相对论效应 (2/173) zjuer 2008-08-23 2008-08-27 15:40:33 by homeless555
    [MS] 【求助】CASTEP中的能量 (4/457) jieweiwei 2008-08-26 2008-08-27 15:24:20 by jieweiwei
    [MS] 请教解离吸附的计算 (1/229) bingxing 2008-08-26 2008-08-27 15:16:15 by bingxing
    [MS] [求助]linux版的MS或CASTEP 10 (3/253) mengsk 2008-08-26 2008-08-27 14:53:34 by mengsk
    [Vasp&Me ] ［求助］MKL＋Athlon双核的BLAS路径该怎么设置？ (1/171) d1018 2008-08-25 2008-08-27 13:18:47 by d1018
    【求助】请教DPD高手解决Flory huggins参数 (6/639) liujie5631 2008-08-21 2008-08-27 13:04:35 by liujie5631
    [Vasp&Me ] 【求助】处理PDOS (3/388) xiaohong508 2008-08-24 2008-08-27 10:04:58 by xiaohong508
    [MS] 【求助】Discover优化后结果见不到？ (1/93) saitou 2008-08-26 2008-08-26 23:34:41 by qasd
    [MS] 【求助】请问MS能不能计算不同温度下的能量 (3/384) zuozhijun5134 2008-08-03 2008-08-26 16:37:03 by zuozhijun5134
    [MS] [求助]分子动力学模拟沥青老化机理 (0/147) xchboss 2008-08-26 2008-08-26 14:56:59 by xchboss
    [MS] 【求助】material studion 画二茂铁 (1/107) annann 2008-08-20 2008-08-25 21:35:41 by arisun8818
    [MS] 【求助】做 interface的请进来看一眼 (3/296) zplmff 2008-08-24 2008-08-25 18:43:00 by zplmff
    [MS] 建了一个MS-DMol3群68435997，欢迎相关人员加入哈！ (0/69) jiawdd 2008-08-25 2008-08-25 13:20:29 by jiawdd
    [MS] 【求助】MS计算结果无法返回 (3/278) 玫瑰蜜 2008-08-23 2008-08-25 08:50:23 by james_liu
    [MS] reflexplus模块的一个视频 (7/595) harry_ll8228 2008-06-11 2008-08-24 20:33:30 by luoj113iceman
    [MS] 【求助】 金属镓和氮气分子的化学势 (2/155) jieweiwei 2008-08-23 2008-08-24 15:51:27 by jieweiwei
    [MS] 【求助】如何建立非晶 (4/421) zplmff 2008-07-25 2008-08-24 14:10:50 by tykd
    [MS] 【求助】运行时出现对话框The job has failed. Download any results...？怎么办 (6/1423) iamyc 2008-08-23 2008-08-24 10:55:52 by iamyc
    [MS] [求助]应该如何建模？送5金币 5 (2/150) ems 2008-08-03 2008-08-23 23:28:17 by qasd
    [MS] 【求助】如何选择表面 (9/1532) xiaowandouer 2008-04-21 2008-08-23 22:23:02 by payne
    [MS] [求助]如何建立非晶界面 (6/1156) lightgjx 2008-05-28 2008-08-23 19:12:24 by zplmff
    [MS] 【】 (1/77) heechul 2008-08-23 2008-08-23 15:04:35 by aylayl08
    【求助】求PGI Fortran (金币≥2)(7/227) mengsk 2008-07-23 2008-08-23 13:51:20 by 灯塔守望者
    [MS] 【求助】castep中能量问题 (3/354) q68 2008-08-23 2008-08-23 13:31:36 by freshgirl
    [MS] 请问castep和Dmol3有什么区别？ (2/1313) zhenben 2008-08-22 2008-08-23 12:36:24 by beefly
    [MS] [求助]dmol3计算系统能量结果不一致 (6/484) canbill 2008-08-20 2008-08-23 09:13:16 by canbill
    [MS] 有谁知道Adsorption Locator怎么用？ (0/142) zhenben 2008-08-22 2008-08-22 21:37:36 by zhenben
    [MS] 【求助】 dmol的交换关联函数 (0/70) zjuer 2008-08-22 2008-08-22 10:32:11 by zjuer
    [MS] 【求助】MS FOR LINUX (2/195) 58153365 2008-08-20 2008-08-21 22:22:46 by 58153365
    【求助】请教在Materials Staduio建立ZnO模型的参数 (7/659) liminfang 2008-08-12 2008-08-21 20:39:38 by liminfang
    【求助】MS中如何进行任务队列管理 (5/531) hhy_china 2008-08-20 2008-08-21 16:48:19 by hhy_china
    [Vasp&Me ] 求助：VASP中SAXIS怎么设置？ 10 (0/185) xb1223 2008-08-21 2008-08-21 14:52:15 by xb1223
    [Vasp&Me ] 【求助】编译vasp时.mod文件不能被gfortran调用 (0/57) d1018 2008-08-21 2008-08-21 10:26:22 by d1018
    [MS] [求助]审稿人要知道compass力场参数怎么办？ (0/232) wujianyang 2008-08-21 2008-08-21 09:42:55 by wujianyang
    [MS] [交流]CASTEP做频率分析 (3/401) mengsk 2008-08-16 2008-08-20 12:35:16 by mengsk
    【求助】win下p4vasp如何画dos和能带图？ 45 (5/863) nanoeer 2008-08-19 2008-08-20 11:34:43 by nanoeer
    [MS] [求助] 如何在CASTEP中得到某原子的某个轨道电荷密度图 (2/238) oldpig 2008-08-19 2008-08-20 10:51:04 by 52nana
    [MS] [求助] MS的pair correlation里，gab_r inter和gab_r intra指的是谁与谁？ (1/86) ems 2008-08-19 2008-08-20 10:17:05 by lixiaowei
    【求助】再次求助CASTEP的问题 (7/1080) hhy_china 2008-08-14 2008-08-20 09:34:49 by hhy_china
    [MS] 求助 PWSCF 的并行问题网上 (评阅-2) (0/161) bshliu 2008-08-19 2008-08-19 22:19:55 by bshliu
    [MS] 传一个PWscf构建超晶胞到脚本程序 (评阅+3) (4/421) bshliu 2008-08-18 2008-08-19 22:12:20 by bshliu
    [MS] 【求助】电脑突然断电MS怎么继续运行 2 (2/223) zorro545 2008-08-18 2008-08-19 13:58:29 by lei0736
    [MS] 帮忙查文献 (评阅-2) (2/123) carole00 2008-08-19 2008-08-19 13:22:14 by carole00
    【求助】materials studio计算所需时间 (5/1648) bingo0603 2008-08-18 2008-08-19 10:52:59 by bingo0603
    [MS] 建了一个MS-DMol3群68435997，欢迎相关人员加入哈！ (评阅+1) (1/74) jiawdd 2008-08-18 2008-08-19 10:46:48 by borce
    【求助】推荐一款数学软件 (3/196) pzhan1982 2008-08-18 2008-08-19 09:31:07 by pzhan1982
    905179/91首页上一页777879808182下一页
    相关版块跳转
    查看