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    [热点] CSC & MSCA 博洛尼亚大学能源材料课题组博士/博士后招生|MSCA经费充足、排名优 雨念 2026-02-05 刚刚
    [Siesta& ] 【求助】不同lattice constant计算h2o的能量 5 (金币≥500)(0/15) fuzp 2009-08-11 2009-08-11 05:58:32 by fuzp
    [MS] 【求助】Dmol中如何用坐标建立团簇的构型 (3/348) liuttgg 2009-08-08 2009-08-10 21:47:09 by liuttgg
    [MS] 【求助】MS中的晶体结构如何导出为cif文件 (3/1129) 学员TtYAjP 2009-08-10 2009-08-10 20:19:59 by zw1985915
    [MS] 【讨论】请教materials studio计算时对所建晶胞的原子数有没有限制?    ( 1 2 ) (13/1151) zi_shu 2009-05-13 2009-08-10 20:08:24 by guifan
    [MS] 【求助】掺杂的问题 (2/356) hzy900211 2009-08-06 2009-08-10 19:17:42 by hzy900211
    [Vasp&Me ] 【求助】求“Computer Simulations of Liquids” M.P.Allen&D.J.Lewis (7/526) limaojlu 2009-08-10 2009-08-10 17:58:06 by limaojlu
    [MS] 【求助】关于DMOL    ( 1 2 ) (13/738) 乐乐9138 2009-07-30 2009-08-10 15:53:36 by emma82
    【求助】基本问题,如何指定力场(芳香族分子) (7/461) saikun 2009-08-07 2009-08-10 13:33:29 by saikun
    [其他] 【分享】麻省理工《量子力学》中文版下载 (15/1259) zlf412 2009-08-08 2009-08-10 10:15:47 by kenshin963
    [其他] 【分享】凝聚态计算机模拟,Springer-2006年(转) (16/907) wuli8 2009-02-12 2009-08-10 07:18:31 by lerel12345
    [MS] 【分享】Alloy Theoretic Automated Toolkit (1/366) guifan 2009-08-09 2009-08-10 02:14:47 by fegg7502
    [MS] 【求助】castep计算能带 (9/781) xiaohunhun 2009-08-07 2009-08-09 20:49:30 by xiaohunhun
    [Vasp&Me ] 【求助】vasp计算表面电子功函数 4 (9/1106) wwl5213384 2009-07-18 2009-08-09 16:50:15 by 020080730
    [MS] 【求助】ATAT能否与MS连接 (0/342) guifan 2009-08-09 2009-08-09 16:44:50 by guifan
    [Vasp&Me ] 【求助】vasp计算出错,可能是小问题,希望大家不吝赐教    ( 1 2 ) (10/842) 020080730 2009-08-07 2009-08-09 16:32:05 by 020080730
    [QE(Pwsc ] 【求助】倒空间的KS方程的维度 6 (2/192) xirainbow 2009-08-05 2009-08-09 15:43:53 by delinliu
    [MS] 【求助】晶体生长问题 (2/191) chen9110 2009-08-09 2009-08-09 15:35:19 by chen9110
    [Vasp&Me ] 【求助】如何进行自旋—轨道耦合计算? (3/628) luolijin 2009-01-30 2009-08-09 11:58:01 by chuzhaonan
    [MS] 【求助】几何优化后晶体结构的键长键角计算 (5/808) 学员TtYAjP 2009-08-08 2009-08-09 09:28:06 by qphll
    [其他] 【求助】关于”spin-ploarized“和"spin-resolved" (7/1744) Wanghui6383 2009-08-06 2009-08-08 20:18:53 by yzcluster
    [QE(Pwsc ] 【原创】号外!QE年内将实现GW/TDDFT! (评阅+4) (0/276) xirainbow 2009-08-07 2009-08-07 18:49:39 by xirainbow
    【求助】[求助]sorption计算时,发生的是物理吸附还是化学吸附? (9/610) linglixia 2009-06-15 2009-08-07 17:36:55 by linglixia
    [求助]关于VASP做光学性质 (8/867) bluce 2009-03-12 2009-08-07 16:48:50 by beyondstar
    [MS] 【求助】布里渊区的选取 4 (9/1157) 程伟686 2009-08-01 2009-08-07 16:04:50 by wanglianli136
    【求助】LDA+U(GGA+U)    ( 1 2 ) (13/3022) yzcluster 2009-02-15 2009-08-07 15:39:59 by y1ding
    [Vasp&Me ] [求助]求vasp中文手册 (1/524) lizy715 2009-02-19 2009-08-07 15:39:47 by zxzj05
    [Vasp&Me ] 【求助】vasp安装之后的错误! (3/306) 405963512 2009-06-28 2009-08-07 15:37:29 by ppaladin
    [Vasp&Me ] VASP5.2发布了 (20/2642) y1ding 2009-03-29 2009-08-07 15:36:46 by fegg7502
    [其他] 【求助】能够进行全电子第一性原理计算的“免费”code有哪些    ( 1 2 3 ) (27/1103) yxcai 2009-08-05 2009-08-07 15:32:14 by xirainbow
    [其他] 《自然》2008年度最佳论文 22篇pdf,免费下载(转贴) (2/451) wuli8 2008-12-31 2009-08-07 15:25:49 by zhangyunli
    [Vasp&Me ] VASP的windows版MedeA功能介绍 (7/746) wuli8 2008-12-22 2009-08-07 15:23:39 by zhangyunli
    [其他] 【分享】免费下载1000本英文物理图书(BT种子) (4/358) wuli8 2008-12-10 2009-08-07 15:22:02 by zhangyunli
    [Wien2k& ] 材料模拟计算软件WIEN2K(张 挺) (9/1563) wuli8 2008-12-08 2009-08-07 15:20:10 by zhangyunli
    [其他] [资源]哈工大FTP (22/2310) wuli8 2008-11-28 2009-08-07 15:18:06 by zhangyunli
    [Vasp&Me ] 【转帖】Compilation of VASP on Opteron/Rocks cluster Ametisti with Pathscale (2/979) wuli8 2009-05-23 2009-08-07 15:14:10 by zhangyunli
    [其他] 【转帖】MPICH2简单的安装配置总结 (5/940) wuli8 2009-05-25 2009-08-07 15:12:55 by zhangyunli
    [其他] 【转帖】实验性集群 (1/808) wuli8 2009-05-31 2009-08-07 15:10:47 by zhangyunli
    [MS] 【求助】linux下,启动server和getway出现的错误。感谢!!! 7 (1/930) jdy19862002 2009-08-07 2009-08-07 15:03:26 by wuli8
    [Vasp&Me ] 【求助】ISPIN=2时PARCHG文件的绘图 (7/969) chemofish 2009-08-02 2009-08-07 14:20:09 by ztwang
    [QE(Pwsc ] 【原创】LSDA for antiferromagnetic state (3/506) xirainbow 2009-08-06 2009-08-07 12:39:40 by xirainbow
    【求助】画DOS图 2 (7/670) ztwang 2008-08-12 2009-08-07 10:59:16 by ynu88
    【求助】用MS分析黄铁矿FeS2 (2/366) cheeka 2009-02-23 2009-08-07 10:57:22 by pzhcai0
    [MS] 【讨论】MS不能计算自建的模型    ( 1 2 ) (11/635) jieweiwei 2009-08-06 2009-08-07 02:56:27 by wenchenai
    [MS] 【求助】如何建立AgZn3结构 5 (4/382) lljbest 2009-08-06 2009-08-06 22:26:28 by crante
    [MS] 【求助】有机低聚物 能量 和弹性模量 计算用MS哪个模块比较合适? (0/158) d.east 2009-08-06 2009-08-06 10:49:36 by d.east
    [MS] 【求助】试用MS4.4,为何计算速度这么慢?    ( 1 2 ) 1 (12/591) kugou521 2009-04-26 2009-08-06 09:07:27 by qasd
    [Vasp&Me ] 【求助】如何计算 magnetic moment 10 (5/618) kylin78 2008-10-15 2009-08-05 22:02:22 by jghe
    [QE(Pwsc ] 【分享】US-PP 带来的问题;) (0/155) xirainbow 2009-08-05 2009-08-05 17:34:30 by xirainbow
    [MS] 【求助】Blend模块的使用 (0/198) yitahutu 2009-08-05 2009-08-05 16:58:07 by yitahutu
    [MS] 【求助】Dmol3 计算 表面能 (2/288) jianxian20 2009-07-26 2009-08-05 12:23:02 by jianxian20
    [Vasp&Me ] 【求助】VASP安装过程中FFTW库的问题 (5/1082) freshgirl 2009-08-04 2009-08-05 11:01:26 by hlshi
    [Vasp&Me ] 【求助】非共线计算DOS的怪现象 (1/324) miracle3130 2009-08-04 2009-08-05 09:52:41 by hakuna
    [Vasp&Me ] 【求助】求VASP5.2资料    ( 1 2 ) 2 (12/814) beyondstar 2009-08-01 2009-08-05 09:18:17 by zxzj05
    [MS] 【求助】图形的清晰度    ( 1 2 ) (10/655) bqx1984 2009-08-03 2009-08-05 09:17:47 by zxzj05
    [Vasp&Me ] 【求助】VASP安装过程中ATLAS库的问题 1 (4/506) freshgirl 2009-08-04 2009-08-04 22:42:26 by hlshi
    [其他] 【讨论】对bifunctional mechanism (BF) and synergistic effect (SE)的正确理解 (评阅+1) (0/93) xiaowandouer 2009-08-04 2009-08-04 20:57:00 by xiaowandouer
    [Wien2k& ] 【求助】如何卸载wien2k (6/597) fanjing_83 2009-07-12 2009-08-04 19:52:04 by Wanghui6383
    [Vasp&Me ] 【求助】求助: 态密度计算 (评阅+1) (7/758) iowapanda 2009-08-01 2009-08-04 10:30:30 by whzhang81
    [MS] 【求助】有关CASTEP (5/518) hzy900211 2009-08-01 2009-08-04 09:24:10 by hzy900211
    [Wien2k& ] 【求助】intel ifort 编译器的安装 (8/1306) xiaoqiu007 2009-07-21 2009-08-04 09:01:21 by xiaoqiu007
    [MS] 【求助】大家帮忙看看这个错误怎么消除 2 (3/401) dawnlight 2009-08-03 2009-08-04 08:54:57 by dali2006
    [MS] 【求助】态密度图问题 (9/812) liangw 2009-07-15 2009-08-04 08:21:01 by fo3mt2
    [Vasp&Me ] 【求助】反磁性不给算 (1/172) xiaoboy185 2009-08-03 2009-08-03 22:13:37 by xiaoboy185
    [Vasp&Me ] 【求助】用vasp计算肖特基势垒 (5/907) huijiany 2009-07-16 2009-08-03 20:06:26 by liqiuyan
    [MS] 【其他】ms突然关闭后的问题    ( 1 2 ) (15/742) zyj8119 2009-07-18 2009-08-03 20:03:03 by chenzhao6239
    [Wien2k& ] 【讨论】【讨论】关于例子TiC的一个小疑惑??    ( 1 2 ) (12/973) Wanghui6383 2009-04-13 2009-08-03 16:20:10 by hlshi
    [其他] 【其他】感谢fantasticqhl (0/96) luqing6879 2009-08-03 2009-08-03 15:53:07 by luqing6879
    [QE(Pwsc ] 【分享】"Some Advice" from PW_forum(值得看) (评阅+2) (0/405) xirainbow 2009-08-03 2009-08-03 13:10:51 by xirainbow
    [QE(Pwsc ] 【求助】K点的选择    ( 1 2 ) (10/884) guizi~ 2009-08-01 2009-08-03 11:37:00 by guizi~
    [关贴]【原创】上海 组装服务器工作站 及配件专业供应商 (1/217) caiduogao 2009-08-02 2009-08-02 23:39:08 by zeoliters
    [Vasp&Me ] 【求助】vasp中在计算能带是的高对称点 (7/690) xiaoboy185 2009-08-02 2009-08-02 20:50:48 by 六198
    [其他] 【求助】怎样查找wien2k和vasp文献?    ( 1 2 ) (13/944) Wanghui6383 2009-07-31 2009-08-02 17:24:49 by zhangyunli
    [其他] 【求助】重金求助-wien2k和vasp文献,急急急!!! (7/371) Wanghui6383 2009-07-31 2009-08-02 14:50:53 by Wanghui6383
    [Vasp&Me ] 【求助】vasp下怎么控制价态    ( 1 2 ) (10/1697) zhangyunli 2009-07-25 2009-08-02 14:49:41 by zhangyunli
    [MS] 【求助】smear与不加smear的能量可以比较吗? (3/348) ntrip 2009-07-27 2009-08-02 09:19:27 by chenzhao6239
    [Vasp&Me ] 【讨论】AMIX的值是什么意思? (2/468) jugengfans 2009-07-17 2009-08-01 18:57:24 by jugengfans
    [Siesta& ] 【原创】独家发布最新信息:ATK-SE2009.06发布 (评阅+5) (7/1339) zdhlover 2009-07-03 2009-08-01 17:09:19 by sunray55
    [MS] 【求助】计算化学势 9 (5/511) 程伟686 2009-08-01 2009-08-01 15:59:29 by fah
    [Vasp&Me ] 【求助】如何算电荷密度差    ( 1 2 ) (13/1384) 乐乐9138 2009-07-30 2009-08-01 15:23:08 by woshilaoer8381
    [Siesta& ] 【求助】初涉atk(与本科专业相关不大)要了解哪些背景知识 2 (3/363) jinxiaoyun 2009-07-27 2009-08-01 15:09:01 by freshgirl
    [Siesta& ] 【求助】vnl_file.addToSample(h2o, 'h2o') 的详细解释? (1/131) fangyongxinxi 2009-07-31 2009-08-01 15:05:14 by freshgirl
    [Vasp&Me ] 【求助】50金币求vasp5.2? (5/522) tfh00 2009-07-25 2009-08-01 11:40:17 by wei.ji
    [Siesta& ] 【求助】如何考虑拉应力 (7/555) fangyongxinxi 2009-07-08 2009-08-01 11:22:31 by wei.ji
    [Siesta& ] 【求助】电极unit cell 大小设置(进一步) (5/299) fangyongxinxi 2009-07-16 2009-08-01 11:18:14 by wei.ji
    [Siesta& ] 【求助】优化中心部分的过程和方法(附图) (1/272) fangyongxinxi 2009-07-19 2009-08-01 11:14:33 by wei.ji
    [Siesta& ] 【分享】How to analysis CalculateAtomicForces, and relax under different bias (0/213) fangyongxinxi 2009-08-01 2009-08-01 10:48:30 by fangyongxinxi
    [其他] [关贴]二〇〇九年六、七月值班版主签到贴    ( 1 2 3 4 5 6 .. 7 ) (金币≥65535)(60/468) wuli8 2009-06-01 2009-07-31 20:10:52 by freshgirl
    [MS] 【求助】‘convergence tolerances are too tight’是什么意思? (7/889) buddy_84 2009-07-31 2009-07-31 19:42:42 by gaoyuan1398
    [Siesta& ] 【求助】Siesta 计算Elastic constants (4/821) daisyggg 2009-07-01 2009-07-31 18:35:06 by zyj_1989
    [Siesta& ] 【原创】原来自己是个问题大王 (评阅+1) (2/261) fangyongxinxi 2009-07-21 2009-07-31 18:23:09 by zyj_1989
    [Abinit] 【求助】求高斯出错类型汇总 (1/156) luqing6879 2009-07-31 2009-07-31 17:46:16 by wuli8
    [MS] 【求助】无序固溶体建模问题 (6/756) iamkz 2009-07-28 2009-07-31 17:16:15 by iamkz
    [Siesta& ] 【求助】手册calculateOptimizedAtomGeometry中的一句话意思 3 (0/113) fangyongxinxi 2009-07-31 2009-07-31 15:26:10 by fangyongxinxi
    [MS] 【求助】腐蚀计算 (5/542) nicholasyp 2009-07-30 2009-07-31 12:20:59 by whzhang81
    [其他] 【求助】【求助】算出来的电荷密度图,杂化? (3/337) idoldog 2009-07-14 2009-07-31 09:14:04 by wuyuxiah
    [MS] 【求助】关于MS计算纳米材料的问题 (2/226) sd5623 2009-07-29 2009-07-30 22:31:54 by sd5623
    [Vasp&Me ] 【求助】如何对vasp的结果进行Bader电荷分析 (8/1717) jghe 2009-07-26 2009-07-30 22:06:04 by jghe
    [MS] 【求助】Ms (1/191) liyangsdu 2009-07-30 2009-07-30 21:05:42 by shelay
    [Vasp&Me ] 【求助】split_dos求助~ (9/690) 405963512 2009-05-22 2009-07-30 17:01:38 by hakuna
    [MS] 【求助】请教关于castep计算的模型构建问题 (9/587) zhoujun8930 2009-06-14 2009-07-30 16:55:28 by c25968
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