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[热点] 2023 - Enabling Tools and Techniques for Organic Synthesis asymmsyn 2026-02-27 刚刚
[Wien2k& ] [求助]w2web 能在windows 下用吗？ (2/189) jghe 2009-02-07 2009-02-07 15:21:52 by jghe
[MS] 【求助】请教用CASPET模块中的Dynamics的问题 (5/499) hdh912 2008-12-12 2009-02-07 14:32:31 by Eileen7600
[MS] 【求助】castep搜索过渡态 9 (5/1247) mengsk 2009-01-24 2009-02-06 09:49:27 by mengsk
[其他] [关贴]热烈祝贺wuchenwf担任计算模拟区第一原理版正式斑竹    ( 1 2 3 4 5 6 .. 34 ) (评阅-80) (332/2781) madcai 2009-01-02 2009-02-05 22:37:39 by zdhlover
[MS] 如何施加力场 1 (1/105) wwj_0905 2009-02-05 2009-02-05 19:38:46 by wwj_0905
[MS] (求助)请教计算能量的问题 (评阅-2) (2/141) crante 2009-02-04 2009-02-05 16:46:20 by 老虎大王
[Siesta& ] 最新VNL/ATK2008.10出来了 (评阅+3) (7/971) Rosen-luo 2008-12-18 2009-02-04 22:00:38 by sunray55
【求助】castep 也有basis sets? (4/314) greeeed 2009-02-04 2009-02-04 18:27:35 by greeeed
【求助】Discover中Conjugate Gradient和Smart Minmizer方法差距很大？ (1/93) freshgirl 2009-02-03 2009-02-04 10:05:19 by qasd
[Siesta& ] 终于见到ATK的版面了 (评阅+1) (4/445) TIGERYZZ 2008-12-02 2009-02-03 20:25:13 by 小臭虫
[QE(Pwsc ] 『求助』PWSCF编译问题 (2/263) bearpow 2009-02-02 2009-02-03 12:00:20 by bearpow
【求助】Discove Minimize输出文件里的total potential energy的单位是什么 (4/316) freshgirl 2009-01-31 2009-02-02 15:24:56 by qasd
[Wien2k& ] 【求助】如何实现 wien2k lapw0并行计算 20 (3/424) allawwp 2008-05-25 2009-02-01 22:49:42 by yichenliu
【请教】MS中的旋转功能不能使用了    ( 1 2 ) (评阅+2) (10/1023) dawnlight 2009-01-04 2009-02-01 16:32:45 by puchunying
[MS] 【讨论】关于castep中的结构优化问题 (2/279) quangel 2009-01-31 2009-01-31 10:49:13 by quangel
[Wien2k& ] ［求助］wien2k_08的编译问题 (5/444) shiy 2009-01-18 2009-01-27 14:09:23 by fuzp
[MS] 2009年祝福！ (评阅+1) (6/165) shxincui518 2009-01-26 2009-01-26 21:53:51 by tanlaixun
[Vasp&Me ] ［求助］Vasp安装 (1/267) wendoocoom 2009-01-24 2009-01-25 16:13:03 by lvjian8596
[MS] 【讨论】如何通过第一性计算建立或修改力场 (评阅+2) (5/714) zxzj05 2009-01-05 2009-01-24 10:20:42 by doudouding
【求助】10万元左右搞计算 (4/597) Wanghui6383 2009-01-17 2009-01-23 20:13:18 by jerryking
[求助]利用Shell脚本进行VASP计算 (评阅+2) (8/978) zongyan 2008-12-31 2009-01-23 13:34:27 by qphll
[求助]优化晶格参数的bash脚本 (6/438) emily6526 2009-01-09 2009-01-23 04:51:21 by qphll
【求助】新手求教，奉送金币，关于ms建模的问题 (7/584) greeeed 2009-01-21 2009-01-22 20:39:57 by wzpwzp
[Vasp&Me ] 【求助】紧急支援 (3/170) wzyong123 2009-01-16 2009-01-22 14:01:48 by 灯塔守望者
[Abinit] 【求助】再求助一个abinit画图的问题 (评阅+2) (5/372) wfbgc 2008-12-29 2009-01-21 13:35:07 by wfbgc
[MS] 材料模拟中的偶极矩 (评阅-2) (0/116) huijiany 2009-01-21 2009-01-21 12:42:56 by huijiany
[MS] 替换原子 (评阅-1) (3/330) pqd888 2009-01-19 2009-01-20 23:46:47 by tanloer
[MS] 【求助】用自旋极化计算反铁磁性失败    ( 1 2 ) (13/873) mengsk 2009-01-16 2009-01-20 18:03:25 by mengsk
[Wien2k& ] 【求助】计算时的常见问题！ (评阅+1) (4/327) Wanghui6383 2009-01-06 2009-01-20 15:04:01 by wax54
[Wien2k& ] 求助--计算机的配置 (评阅+4) (4/418) Wanghui6383 2008-12-25 2009-01-20 15:00:23 by wax54
[Wien2k& ] 【求助】10万元左右搞计算    ( 1 2 ) (16/819) Wanghui6383 2009-01-15 2009-01-20 14:58:05 by wax54
[MS] [求助]fe3c的晶胞参数 (0/78) zitong 2009-01-20 2009-01-20 14:26:43 by zitong
[Wien2k& ] 【求助】计算电荷密度时.in5出了问题 (0/68) ylyan 2009-01-20 2009-01-20 10:14:05 by ylyan
[MS] [求助]使用Standalone方式运行DMol程序 (3/322) zhouzhongjunzzj 2009-01-12 2009-01-18 17:07:22 by madonion
[MS] 【求助】如何在输入文件中加入电场 (3/210) wwj_0905 2009-01-18 2009-01-18 12:56:20 by wwj_0905
【求助】求vasp中的小工具 (6/661) cos60 2008-12-05 2009-01-18 10:28:36 by cghitwh
[Siesta& ] [讨论]Mulliken 分析 (评阅+3) (1/333) anyipeng 2009-01-01 2009-01-18 08:30:18 by gavinliu7390
【求助】电场强度单位的转换 (3/321) wwj_0905 2009-01-17 2009-01-17 19:07:16 by xiaoboy185
【求助】急问，关于优化后的后续计算 (3/252) wwj_0905 2009-01-17 2009-01-17 14:00:39 by wwj_0905
[Vasp&Me ] 【讨论】什么时候考虑使用费米占据 (评阅+5) (0/120) csfn 2009-01-16 2009-01-17 13:02:14 by csfn
【求助】 如何按顺序标示团簇中的原子 (1/96) jiawdd 2009-01-17 2009-01-17 13:01:54 by csfn
[MS] 【求助】谁能帮我看下这个结果 (5/168) wwj_0905 2009-01-17 2009-01-17 12:57:06 by wwj_0905
[MS] MS如何得到纳米颗粒的XRD (0/129) christian_ 2009-01-17 2009-01-17 12:13:46 by christian_
【求助】如何用VASP计算In的化学势 (9/1123) sunyongcan 2008-09-07 2009-01-17 10:11:07 by liluyan
[MS] 求助:如果利用MS来计算聚合物的势能曲线? (3/170) keyan0043 2009-01-14 2009-01-17 09:55:55 by wwj_0905
[求助]VASP算力常数矩阵 for PHONON/FROPHO (6/879) sunray55 2008-12-13 2009-01-16 23:10:26 by xiaomagh
[Vasp&Me ] [求助]态密度的偏移 (7/808) fliu 2009-01-14 2009-01-16 22:13:08 by xiaomagh
[Wien2k& ] 【求助】用wien2k计算相关问题！ (2/110) Wanghui6383 2009-01-16 2009-01-16 18:29:13 by Wanghui6383
[Wien2k& ] 指南中的radial mesh是什么意思 (1/86) shirley8295 2009-01-13 2009-01-16 13:47:36 by zxzj05
[Abinit] 【求助】关于铁电材料计算 (1/764) wwj_0905 2009-01-15 2009-01-16 11:47:08 by zxzj05
【求助】有奖交流如何利用MS计算膜材料的热导率或传热方面的问题 (5/616) weijie08 2009-01-06 2009-01-16 06:11:22 by weijie08
求助:化合价设置 (9/980) liluyan 2009-01-07 2009-01-16 01:04:51 by NKDMS
【求助】态密度 (评阅+2) (8/765) qli0218 2008-12-27 2009-01-16 00:27:11 by xiaomagh
[MS] 【求助】关于聚合物回旋半径的问题? (0/136) keyan0043 2009-01-15 2009-01-15 23:21:42 by keyan0043
【求助】MS计算问题,奖金币2! (4/341) jolly 2009-01-09 2009-01-15 21:15:55 by css8170
[求助]关于态密度问题 (4/393) wzyong123 2009-01-06 2009-01-15 20:47:09 by xiaomagh
【求助】谁能帮我解释一下这个输出文件 (1/92) wwj_0905 2009-01-15 2009-01-15 20:07:06 by css8170
[Wien2k& ] 【求助】Wien2k中考虑旋轨耦合的能带的问题 (8/460) shxincui518 2009-01-13 2009-01-15 19:54:08 by shxincui518
[MS] 【求助】forcite掺杂 (0/151) zplmff 2009-01-15 2009-01-15 15:44:51 by zplmff
[MS] 【求助】Dmol3计算问题 (1/138) 151749364 2009-01-14 2009-01-15 13:55:21 by xiaoboy185
[MS] [求助]Dmol出错， too much hessians (4/1008) hongchen973 2008-11-30 2009-01-15 13:53:46 by xiaoboy185
[MS] [求助] MS中GULP模块计算表面能出错 (2/379) michelle8812 2009-01-14 2009-01-15 11:14:31 by michelle8812
[MS] [求助] 什么力场？ (0/53) ems 2009-01-14 2009-01-14 23:28:32 by ems
[QE(Pwsc ] 【求助】PWscf 安装 (3/396) tfh00 2009-01-14 2009-01-14 22:30:49 by acridine
[Vasp&Me ] 【求助】关于这个电子温度Sigma 2 (2/108) cuihang 2009-01-14 2009-01-14 21:01:15 by wuchenwf
[MS] 【求助】Ms电荷密度图    ( 1 2 3 ) (21/3789) wuli8 2008-10-12 2009-01-14 20:56:45 by nassun
[MS] [求助]利用discover计算吸附时出现的问题 (2/160) riodiego 2009-01-14 2009-01-14 20:11:44 by riodiego
[MS] MS能不能建模PN结？ (0/86) stiovy 2009-01-14 2009-01-14 19:36:02 by stiovy
[MS] 求助:amorphous cell的帮助文件译文?能提供一下吗? (0/101) keyan0043 2009-01-14 2009-01-14 13:59:37 by keyan0043
[MS] 【求助】DMOL算团簇出现虚频怎么处理    ( 1 2 ) (10/792) jiawdd 2009-01-11 2009-01-14 13:26:23 by jiawdd
【求助】vasp编译出错 (6/830) fuzp 2009-01-05 2009-01-14 10:39:51 by fuzp
[MS] 【求助】如何计算红外光谱 (2/227) yitahutu 2009-01-13 2009-01-13 22:52:25 by qasd
[MS] 讨论 (2/309) sss3012 2009-01-10 2009-01-13 22:32:59 by kuner
[其他] 【求助】各位理论上做体系掺杂的理论方法 (9/662) dmchen007 2008-12-10 2009-01-13 21:36:53 by dmchen007
【求助】如何只输出我想要的原子 (评阅+2) (1/101) freshgirl 2009-01-13 2009-01-13 21:25:24 by freshgirl
[MS] 【求助】在linux上运行需要那几个文件 (0/84) wwj_0905 2009-01-13 2009-01-13 19:54:42 by wwj_0905
【求助】关于amorphous cell construction (4/360) 小~可 2009-01-12 2009-01-13 18:28:22 by 小~可
[Siesta& ] [讨论]关于朗道公式 (评阅+2) (1/174) anyipeng 2009-01-13 2009-01-13 17:53:48 by redhaier
[MS] 【求助】怎么在castep里，能设置温度的变化，使带隙变小？ (3/506) 程伟686 2009-01-12 2009-01-13 15:48:38 by cos60
[MS] 【求助】用castep可以模拟无定形态聚合物的光电性能吗？ (2/123) keyan0043 2009-01-09 2009-01-13 14:56:25 by fegg7502
[MS] 【求助】关于提交服务器 (0/68) wwj_0905 2009-01-13 2009-01-13 10:00:02 by wwj_0905
[Vasp&Me ] 【求助】p4vasp的使用说明 (评阅+1) (1/716) yunfan951 2009-01-11 2009-01-13 09:12:55 by cuihang
【求助】关于discovery模块中的Minimizer的问题 (5/547) enoon 2009-01-10 2009-01-12 23:28:32 by qasd
[Abinit] 【求助】电子密度画图的一个小问题 (评阅+2) (3/426) nkleof 2008-12-27 2009-01-12 21:27:53 by dsagfds
[Vasp&Me ] 【求助】venus软件 (1/326) wmm－11 2009-01-12 2009-01-12 20:53:49 by y1ding
关于态密度的实验表征 (评阅+1) (3/223) hadone 2009-01-12 2009-01-12 20:45:08 by wuchenwf
[其他] 【讨论】大家做模拟的时候，是先仿照别人的做法吗 (评阅+2) (2/107) freshgirl 2009-01-12 2009-01-12 19:15:39 by qasd
[MS] 【求助】可以计算材料的参比强度不？ (0/70) dreamboat 2009-01-12 2009-01-12 16:47:45 by dreamboat
【求助】CASTEP计算弹性系数 可以得到压力应变曲线吗    ( 1 2 ) (10/1038) hydecat 2008-12-13 2009-01-12 16:23:48 by nassun
【求助】请教H在Fe中的扩散问题 (1/139) enoon 2009-01-12 2009-01-12 14:43:36 by aaq2800
[MS] 【求助】关于Born effective charges (2/118) wwj_0905 2009-01-12 2009-01-12 14:30:55 by wwj_0905
【求助】VASP怎样加U    ( 1 2 ) (评阅+1) (12/1606) lxjuan 2008-11-20 2009-01-12 13:13:01 by cuihang
[MS] 【讨论】关于掺杂 (评阅+2) (6/611) doudouding 2009-01-07 2009-01-11 22:35:56 by sss3012
[Vasp&Me ] [求助]编译BLAS竟会出问题！ (4/517) huangyc 2009-01-06 2009-01-11 19:59:53 by huangyc
[Wien2k& ] 【求助】Wien2K 能带图k点的选取 (评阅+10) (1/256) fansw1129 2009-01-01 2009-01-11 19:27:48 by fansw1129
[MS] 【讨论】贺岁问题--密度泛函的核心问题！ (2/344) Wanghui6383 2009-01-11 2009-01-11 18:07:23 by Wanghui6383
[Vasp&Me ] VASP软件在哪里能下载呢？ (评阅+1) (3/1688) niexiaowu 2009-01-01 2009-01-11 11:44:26 by 心宁
【求助】怎么找不到U盘？ 3 (3/158) zdh398 2008-12-17 2009-01-10 12:32:14 by snoopyzhao
【求助】castep 能设置自旋轨道耦合嚜 (1/907) yyy801013 2009-01-09 2009-01-10 10:02:47 by zdhlover
[MS] MS做分子动力学模拟的问题 (6/674) yncuiyan 2009-01-08 2009-01-10 09:28:13 by yncuiyan
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