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
11%最高出勤率

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
905186/91首页上一页848586878889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] 有时候真觉得大城市人没有县城人甚至个体户幸福 苏东坡二世 2026-02-08 刚刚
    [MS] [求助】dmol死机提示failed establishing atom transformations是什么问题 (0/336) zhangzx-bamboo 2008-05-14 2008-05-14 11:08:12 by zhangzx-bamboo
    [MS] 【求助 MS-CHARMM模块】MS4.2可以算CHARMM吗 (5/573) superfan 2008-05-13 2008-05-14 07:26:03 by bigcontinent
    【求助】如何从DOS图看成键态与反键态？    ( 1 2 ) 3 (10/3650) 北宸 2008-05-11 2008-05-14 04:22:29 by hchfox
    [MS] [求助]我的计算机出现了问题 (6/698) xmr0125 2008-05-13 2008-05-14 01:23:16 by quantumfang
    【求助】MS计算TiO2问题 (金币≥5)(3/117) miaojuhong 2008-05-13 2008-05-13 22:03:31 by miaojuhong
    [MS] [求助] 如何利用非平衡态分子动力学（NEMD）模拟膜材料的热导率 (3/614) weijie08 2008-05-11 2008-05-13 15:24:45 by cuihang
    [MS] [求助] 高人传一个MS 4.2 linux 版的license (4/489) rainbot 2008-05-12 2008-05-13 13:02:41 by imation
    【求助】用DISCOVER跑动力学输出文件怎么看 (3/646) 胭脂。花开 2008-05-10 2008-05-13 08:02:39 by 胭脂。花开
    [MS] 【求助】求助materials studio 4.2 在linux下的安装问题！ 2 (7/789) shxincui518 2008-05-11 2008-05-12 23:01:44 by hdh912
    [MS] 【求助】如何在晶胞加入一个高分子链和很多的水分子? (7/977) xiao2008zhu 2008-04-23 2008-05-12 22:43:40 by pps6953
    [MS] 【求助】MS结果文件夹中如何找到*.grd文件 (1/545) 愤怒的蚂蚁 2008-04-22 2008-05-12 16:18:11 by fanny0007
    [MS] 【求助】使用剪刀算符问题 (4/967) ljjhb1 2008-05-10 2008-05-12 15:27:01 by fanny0007
    [MS] 【求助】优化的最低能量怎么找？ (4/832) leijunfeng 2008-05-10 2008-05-12 12:57:15 by flyinsky878
    [MS] 【求助】在计算Vibrational Analysis后得出的结果中的一些问题。 (3/423) leijunfeng 2008-05-12 2008-05-12 11:37:44 by leijunfeng
    [MS] [求助]如何在MS下构建ZnO团簇? (0/393) smazz 2008-05-12 2008-05-12 10:37:15 by smazz
    [MS] 【求助】怎样确定自己计算得到的是不是最低能量？ (4/690) leijunfeng 2008-05-10 2008-05-12 08:59:55 by goodman959
    [MS] 能否用MS构建一个类金刚石表面？ (0/259) fluidcloudy 2008-05-12 2008-05-12 08:48:22 by fluidcloudy
    [MS] 『求助』如何看原子配位数 (0/889) seasky1980 2008-05-12 2008-05-12 08:12:51 by seasky1980
    [MS] [求助]MS可以计算溶解度参数，能不能计算溶解度？ (0/1553) a-cui 2008-05-11 2008-05-11 22:43:18 by a-cui
    [MS] [求助]表明优化的问题 5 (1/333) super7 2008-05-10 2008-05-11 20:39:31 by saitou
    [MS] 怎样算固相及液相物质的H,S,G等热力学常数 (评阅-2) (4/606) sllmnls 2008-05-08 2008-05-11 14:46:57 by lei0736
    [MS] 【求助】MS周期性模型构建 (5/956) xiaoboy185 2008-05-10 2008-05-11 14:19:52 by hopingzmn
    [MS] 【讨论】关于多个castep job的关系及其在linux下的运行问题。 (3/1175) zhaohscas1976 2008-05-05 2008-05-11 12:27:33 by zhaohscas1976
    [MS] 【求助】ms中用自带的模型构建新型纳米管 (5/644) xiaoboy185 2008-05-09 2008-05-11 12:14:37 by lei0736
    [MS] 【求助】Amorphous Cell模块中如何引用水的TIP3P模型 (0/285) qasd 2008-05-10 2008-05-10 23:37:03 by qasd
    【求助】在CASTEP计算时的问题，谢谢！ (2/476) 378287892 2008-05-10 2008-05-10 22:46:11 by 378287892
    【求助】建立Au2O3模型 (8/931) 遥遥故事 2008-05-06 2008-05-10 19:56:06 by 遥遥故事
    [MS] [转]用Material Studio构建表面模型（zz）} (0/821) xiangqi036 2008-05-10 2008-05-10 18:57:50 by xiangqi036
    [Vasp&Me ] [求助] 有人用过逆蒙特卡罗(RMCA)程序吗? (0/231) ustbmars 2008-05-10 2008-05-10 18:09:08 by ustbmars
    【求助】电荷转移问题 (4/703) chyb0422 2008-05-09 2008-05-10 17:09:05 by chyb0422
    [MS] 求助 急 3 (评阅-2) (3/674) 好好学习772 2008-05-10 2008-05-10 14:50:31 by yxcai
    [求助]如何确定VASP计算中的自旋多重度 (3/528) kylin78 2008-05-10 2008-05-10 11:31:54 by cuihang
    [MS] [求助]DMOL计算问题 (4/610) cqzhanghuan 2008-05-08 2008-05-10 10:43:42 by 378287892
    【求助】VASP 计算频率 (1/395) jghe 2008-04-28 2008-05-10 10:27:48 by kylin99
    [MS] 【求助】关于castep和dmol中的坐标固定 (3/584) xiaoboy185 2008-05-09 2008-05-10 08:28:59 by xiaoboy185
    [MS] [求助]MS计算的DOS怎么才能做出COOP图 (5/1032) cqzhanghuan 2008-05-06 2008-05-10 01:38:57 by hchfox
    【求助】彻底崩溃了，大家看看错误在哪里？ (2/454) super7 2008-05-09 2008-05-09 22:14:45 by super7
    [MS] 【求助】discover最小化时出现的问题 (2/506) xiao2008zhu 2008-05-09 2008-05-09 22:09:26 by saitou
    【求助】请教有关MS 4.2的安装    ( 1 2 ) (10/913) snowgary 2008-05-09 2008-05-09 22:03:39 by wuchenwf
    【求助】求pgf90安装软件! (1/124) wanqixin1982 2008-05-06 2008-05-09 20:24:24 by 小欢
    [MS] [关贴]MATLAB插值与拟和 (1/92) ghs618 2008-05-09 2008-05-09 19:51:08 by jghe
    [MS] [求助]MS4.2 windows版本    ( 1 2 ) (17/1829) watermall 2008-05-07 2008-05-09 16:46:26 by yytsnake
    【求助】大晶胞的优化 (4/728) jingshanfeiyan 2008-05-08 2008-05-09 16:06:11 by wexondft
    [Vasp&Me ] 聘请vasp高手 (3/354) ymyang008 2008-05-06 2008-05-08 10:15:46 by ymyang008
    [Vasp&Me ] 【求助】运行VASP时的问题 (3/538) smilehhm 2008-05-07 2008-05-07 20:11:14 by smilehhm
    【求助】MS的display style问题 (2/961) tempusers 2008-05-07 2008-05-07 19:25:49 by hopingzmn
    [MS] 【求助】doml中死机出现Error: secula/dsyevd failed:这样的提示，是什么原因 (0/441) zhangzx-bamboo 2008-05-07 2008-05-07 18:24:34 by zhangzx-bamboo
    [求助]InAs 带隙问题 (5/895) wcwang 2008-04-05 2008-05-07 11:48:32 by chenweiguang
    [求助]vasp中的NSW标准 (4/761) arlonne 2008-04-17 2008-05-07 11:38:46 by chenweiguang
    [求助] 用ssh登录运行vasp后，把ssh登录软件关掉,vasp也退出 (7/766) arlonne 2008-04-18 2008-05-07 11:34:49 by chenweiguang
    【求助】VASP 收敛问题 (2/433) jghe 2008-04-25 2008-05-07 11:30:35 by chenweiguang
    请教一个关于vasp的运行问题 (4/500) tangbo 2008-03-05 2008-05-07 11:28:01 by chenweiguang
    [Vasp&Me ] 【求助】：vasp怎么计算电子转移 (0/181) chshan8201 2008-05-07 2008-05-07 10:37:21 by chshan8201
    [求助]请教VASP输出问题 (2/456) nature617 2008-05-06 2008-05-07 08:12:35 by nature617
    【求助】ms中的freq计算 (3/506) xiaoboy185 2008-05-05 2008-05-07 00:39:03 by etree
    [求助] 请教VASP节点管理 (4/535) ustbmars 2008-03-17 2008-05-06 23:25:38 by chenweiguang
    [Vasp&Me ] 令人羡慕的vasp (评阅+1) (4/1059) ymyang008 2008-05-06 2008-05-06 22:54:57 by chenweiguang
    【求助】如何得到表面电荷分布 (4/714) jingshanfeiyan 2008-04-28 2008-05-06 14:53:42 by chemofish
    [MS] [求助]，晶面的选择 (0/405) jingshanfeiyan 2008-05-06 2008-05-06 14:18:21 by jingshanfeiyan
    【求助】MS固定X、Y方向优化结构问题 (3/692) sailor805 2008-05-06 2008-05-06 11:36:16 by saitou
    【求助】在linux下用dmol3 (2/444) wxl19830403 2008-04-09 2008-05-06 02:30:36 by zhengjinde
    【求助】这个错误反馈是什么意思啊 (1/314) CQUTC 2008-05-05 2008-05-05 18:32:38 by cloudsea163
    [MS] 《求助》MS中的构建周期性体系 (2/550) xiaoboy185 2008-05-05 2008-05-05 17:06:12 by hopingzmn
    【求助】建立表面模型 (1/450) jingshanfeiyan 2008-05-05 2008-05-05 16:34:12 by niliu
    [MS] 【求助】有使用Materials-Studio中Morphology模块的吗？ (1/555) qishuyuan 2008-03-19 2008-05-05 11:23:34 by sanmao1018
    [MS] [求助]用SCF local potential求带阶(band offset) 2 (0/556) sduzsw 2008-05-05 2008-05-05 10:20:03 by sduzsw
    【求助】nanoparticle 模型的建立 (2/677) clock-csu 2008-05-04 2008-05-04 22:32:47 by clock-csu
    [MS] [求助】构建界面问题 (1/481) ocean08 2008-04-30 2008-05-04 21:19:44 by sduzsw
    [MS] 【求助】氢键的计算 (2/445) 荷塘叶子 2008-05-04 2008-05-04 20:42:11 by 荷塘叶子
    【求助】CASTEP运算一段时间后 CPU使用率变为0 (8/893) 愤怒的蚂蚁 2008-05-04 2008-05-04 20:26:01 by imation
    [MS] 【求助】DMol 计算得出的TS Confirmation 如何分析结果 (4/889) goodman959 2008-05-04 2008-05-04 14:07:20 by goodman959
    【求助】DMOL计算中的SCF问题 (4/538) orion416 2008-05-03 2008-05-04 14:00:33 by orion416
    [MS] 【求助】DMol 进行TS search 的问题 (3/611) goodman959 2008-04-30 2008-05-04 10:54:35 by goodman959
    [MS] 【求助】DMol计算能带出错的原因 (金币≥5)(2/74) liusanbing 2008-05-02 2008-05-04 10:53:07 by liusanbing
    【求助】一般在用 Dmol3里面的smearing最大取值是多少 (9/1244) xmr0125 2008-04-29 2008-05-04 10:10:36 by lxmn
    [MS] 求助-径向分布函数 (1/542) lhblhb_0 2008-05-03 2008-05-04 06:04:10 by abinitio
    [求助]请教有没有办法能够看见VASP计算的状态 (6/922) hufeng 2008-03-25 2008-05-03 13:31:37 by suncc311
    [MS] [求助]MS 中Amorphous cell板块 2 (6/1059) yyx19840628 2008-04-29 2008-05-02 01:30:43 by saitou
    [MS] [求助]server CASTEP (4/522) hanqigang 2008-04-30 2008-04-30 15:58:43 by hopingzmn
    [MS] [求助]MS中discover dynamics 模块的参数设置以及输入文件分析 (6/830) yyx19840628 2008-04-22 2008-04-30 15:50:13 by hopingzmn
    [MS] [求助]有没有人用absorption模块算吸附的 (0/276) xmr0125 2008-04-30 2008-04-30 15:26:19 by xmr0125
    [MS] [求助]关于并行计算问题 (0/252) smazz 2008-04-30 2008-04-30 15:12:52 by smazz
    [MS] [求助]discover计算中的一错误 (5/708) super7 2008-04-25 2008-04-30 10:53:12 by Michael1983
    [MS] [讨论]一定需要优化表面吗？    ( 1 2 ) (11/1022) super7 2008-04-27 2008-04-30 10:38:56 by wuyuxiah
    [求助]关于N2O＼CO2？？ (2/239) hfyg2001 2008-04-29 2008-04-30 09:15:47 by hfyg2001
    [MS] [求助]谁用第一性原理（最好是MS的模块）算过Co3O4的能带结构 (1/625) wanghongbo0808 2008-04-30 2008-04-30 08:40:02 by cuihang
    [求助] 什么是Frank-Kasper多面体? (1/213) ustbmars 2008-04-29 2008-04-29 22:17:59 by lei0736
    [MS] 【求助】如何计算d band center? (5/1511) xiaowandouer 2008-04-29 2008-04-29 19:45:12 by xiaowandouer
    [MS] [求助]：斜方晶系的密排面，表面能的计算。 (0/799) jingshanfeiyan 2008-04-24 2008-04-29 16:25:35 by jingshanfeiyan
    [MS] 【求助】 超晶胞的第一布里渊区及费米面的形状    ( 1 2 ) 1 (13/1805) gkd_0000 2008-04-25 2008-04-29 16:20:25 by watermall
    [MS] [求助]discover问题 (0/243) imation 2008-04-26 2008-04-29 16:20:05 by imation
    【求助成功】Si(100)表面重构 (4/896) suncc311 2008-04-16 2008-04-29 16:18:48 by suncc311
    [MS] [求助] 我的ms不能导入计算 (0/300) 十年少 2008-04-28 2008-04-29 16:18:35 by 十年少
    [MS] [求助]有一些CASTEP计算的疑惑，望高人指点。    ( 1 2 ) (12/1203) zhxd86 2008-04-25 2008-04-29 16:17:47 by wanghongbo0808
    [MS] 【求助】关于态密度 (8/1367) lightgjx 2008-04-24 2008-04-29 16:17:42 by wanghongbo0808
    [MS] 【求助】请问JOURNAL OF COMPUTATIONAL CHEMISTRY容不容易中？？ (2/834) wzg33 2008-04-29 2008-04-29 16:09:58 by cuihang
    【求助】DMOl计算的默认温度 (3/365) liusanbing 2008-04-25 2008-04-29 15:39:56 by cuihang
    [MS] 【求助】MS4.0安装问题 (4/649) qxf-1983 2007-11-02 2008-04-29 14:21:24 by mirage181
    [MS] Materials studio 4.1 下载    ( 1 2 ) (93/14326) cyfjkf 2007-06-07 2008-04-29 13:55:09 by mirage181
    905186/91首页上一页848586878889下一页
    相关版块跳转
    查看