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[热点] 售SCI一区T0P文章,我:8.O.55.1.O.5.4,科目全,可+急 X5bHxOULxFqb 2026-10-31 刚刚
[Siesta& ] 【求助】如何由块材构造合适晶向的纳米线、纳米棒?    ( 1 2 ) (评阅+2) (13/3123) zdhlover 2008-12-25 2011-10-02 09:33:48 by xiongxiong5712
[Siesta& ] 【求助】siesta 做NOSE动力学出错,请高手指教    ( 1 2 ) (1ST强帖+2)(11/2335) 轻风龙骑士 2011-04-12 2011-10-01 20:15:43 by 轻风龙骑士
[MS] MS在i5或i7机子上的安装和运行 (8/1377) bluce 2011-09-28 2011-10-01 05:31:44 by bluce
[MS] 【求助】请教分子动力学模拟 (8/5562) liuxianlv 2010-06-02 2011-09-30 18:22:43 by 倚天舰
[MS] [关贴]Materials Studio 5 5 新功能及其在材料科学中的应用 (评阅+2) (3/805) hbcsucy 2011-09-30 2011-09-30 15:42:48 by beekingxxx69
[MS] [关贴]【求助】关于LDA+U的问题 (16/2986) navyzhang 2011-04-06 2011-09-30 10:44:56 by longwangye
[其他] [活动]硬件条件-任务规模-文章档次 (6/567) cenwanglai 2011-09-27 2011-09-30 09:47:15 by seaskyzdw
[MS] 【求助】关于计算光学性质的空带数设置,晶胞为2*2*1的超原胞。 (11/1856) tmj523397981 2010-12-22 2011-09-30 08:15:19 by guolianshun
[MS] 为什么计算时老有一个提示框,求解决的方法 (10/2634) longwangye 2011-07-07 2011-09-29 20:52:17 by longwangye
[版务] [关贴]十一期间版主值日安排相关 (评阅+3) (4/635) 贺仪 2011-09-29 2011-09-29 14:32:31 by zzy870720z
[Vasp&Me ] 有关赝势 (4/675) liudandan3767 2011-09-27 2011-09-27 23:41:49 by iamikaruk
[MS] 【求助】请帮我分析一下光学性质 (9/1710) zhangzhiweia 2010-08-11 2011-09-27 22:03:55 by lzl8181
[QE(Pwsc ] 【分享】ESPRESSO小组刚写的总结性文章    ( 1 2 3 ) (评阅+4) (29/4062) xirainbow 2009-07-19 2011-09-27 19:49:02 by 改王之王
[MS] 【求助】求助 分析光学性质时,Smearing 参数的设置 (3/1012) 2008210014 2010-05-08 2011-09-27 16:33:44 by guolianshun
[MS] 【求助】如何分析光学性质 (金币≥1)(1/142) 274273 2010-05-23 2011-09-27 16:32:52 by guolianshun
[MS] 【求助】运行MS算IR和光学性质的机子配置 (8/1247) shuo2008 2010-06-08 2011-09-27 16:31:48 by guolianshun
[MS] 【求助】CASTEP算光学性质时能给出材料的电导率吗? (2/1077) xinqing98 2010-06-10 2011-09-27 16:26:18 by guolianshun
[Siesta& ] 【求助】求助 siesta 计算光学性质时的Optical.Mesh的设置 (2/676) caqhero 2010-08-26 2011-09-27 16:21:39 by guolianshun
[MS] 【求助】castep计算分析光学性质的问题    ( 1 2 ) (12/3722) yqfan 2010-10-11 2011-09-27 16:15:53 by guolianshun
[Abinit] 【求助】GW计算错误 (6/1648) meimeinn 2010-04-28 2011-09-27 16:00:28 by 魏孟钟灵
[MS] 【求助】掺杂光学性质??? (4/943) dyk325 2010-10-19 2011-09-27 15:56:45 by guolianshun
[其他] MZRS结构是什么东东? (0/383) gjyyylhy 2011-09-27 2011-09-27 14:50:12 by gjyyylhy
[Vasp&Me ] 【求助】关于空位形成能 (3/1379) bnliu 2010-11-26 2011-09-27 14:39:31 by s20080718
[其他] 投票:  【区庆活动之一】【调查】第一原理版上你更喜欢用什么网盘?    ( 1 2 3 ) (评阅+10) (21/2796) youzhizhe 2010-11-28 2011-09-26 22:18:36 by 改王之王
[Vasp&Me ] 【求助】如何使用VASP画费米面。    ( 1 2 ) (13/4711) gleerat 2010-06-30 2011-09-26 21:19:39 by liuhuimeiwoo
[MS] 关于米人 (评阅+1) (1/371) jinzhulin000 2011-09-26 2011-09-26 15:58:48 by youzhizhe
[其他] [关贴]【交流】大家说说最想从小木虫的第一性原理板块得到哪些信息和帮助吧 (24/4457) uuv2010 2011-09-10 2011-09-26 11:35:02 by uuv2010
[QE(Pwsc ] 刚出来的Quantum-Espresso GWW的文章 (评阅+3) (9/2254) 子虚乌有5388 2011-07-25 2011-09-25 22:08:49 by dxcharlary
[MS] 二阶差分能量图 (0/1184) lilanvlinwei 2011-09-25 2011-09-25 14:04:58 by lilanvlinwei
[Siesta& ] siesta3.1并行 (8/2108) mika 2011-09-23 2011-09-24 19:01:25 by mika
[MS] 【求助】如何计算结合能    ( 1 2 ) (12/14901) chzhmei 2009-12-21 2011-09-23 22:04:42 by 加油再加油
[MS] 【求助】请教关于电子密度分布图的问题 (4/2296) yangyingwe 2010-06-07 2011-09-23 16:58:58 by guolianshun
[Vasp&Me ] lev00 画图老出现问题,错在哪了? (9/2000) kmw.8668 2011-09-21 2011-09-23 08:19:37 by bingmou
[MS] 【求助】重装MS后gateway出问题了 (2/571) 水之源 2011-03-08 2011-09-23 07:11:01 by theallz
[Siesta& ] 【求助】mkl+ifort+openmpi+siesta3.并行安装出错 (8/2291) bjwang 2010-07-25 2011-09-22 23:47:15 by oycn
[Vasp&Me ] 表面上一个氧分子的生命历程 (评阅+2) (8/1062) cavediger 2011-05-18 2011-09-22 22:49:59 by cenwanglai
[其他] 怎么定义这两篇文章? (8/1619) goldenfisher 2011-05-17 2011-09-22 19:53:37 by blue.wh
[MS] 关于表面能的定义 (3/1478) hhp102 2011-09-15 2011-09-22 15:08:07 by libo31107
[Wien2k& ] optimized (0/402) 哥是传说 2011-09-22 2011-09-22 15:01:12 by 哥是传说
[Vasp&Me ] 计算空位能 (11/1810) fengshiquan 2011-06-21 2011-09-22 10:42:43 by fengshiquan
[Siesta& ] SIESTA群中的乐子一例 (7/1362) zhangguangping 2011-09-21 2011-09-22 08:10:02 by zhangguangping
[Abinit] 【求助】abinit除了能用GW对G点进行能带修正以外还能不能对其他高对称点的帶隙进行修� (8/1813) zxling 2010-05-06 2011-09-21 16:17:02 by 魏孟钟灵
[QE(Pwsc ] 【求助】pwscf计算中的warning要紧吗?如何消除呢? (9/2594) identation 2011-01-14 2011-09-21 11:02:48 by yinwei_li
[Wien2k& ] 压强对band gap的影响 (7/2494) Nocturne 2011-08-30 2011-09-21 06:22:14 by utdwang
[Vasp&Me ] 【求助】xftp不能运行 (2/768) bird007 2011-04-04 2011-09-20 22:58:51 by bird007
[Vasp&Me ] 【求助】NEB算鞍点 过渡态    ( 1 2 ) (12/2596) chuchu6816 2010-05-28 2011-09-20 22:40:08 by wujing110
[MS] 这个模型用MS怎么建 (2/358) lufly89 2011-09-19 2011-09-20 09:07:54 by lufly89
[Vasp&Me ] 请问FFT-Grid的位置 (2/766) byin 2011-09-18 2011-09-20 09:00:33 by byin
[其他] 【其他】30万左右购买集群 (1/468) wuli8 2011-02-15 2011-09-19 20:02:24 by zhangguangping
[MS] Amorphous Cell (0/243) zhangzhiga 2011-09-19 2011-09-19 19:45:31 by zhangzhiga
[MS] 【求助】Bond Population 算出来是负值有问题吗? (8/3334) limaojlu 2009-11-26 2011-09-19 09:44:47 by jinzhulin000
[Siesta& ] ATK能不能计算高频特性? (1/480) zrunnerup 2011-09-11 2011-09-18 14:08:31 by valenhou001
[其他] 大家写作时晶体结构图是否直接就是用MS中的图? (1/383) xcuoyevol 2011-09-16 2011-09-17 09:27:45 by uuv2010
[MS] 这种分子动力学计算的图在MS中可以用那个模块计算出来?Dmol可以吗? (2/416) stonezhoujun 2011-09-16 2011-09-17 09:15:00 by uuv2010
[MS] 【求助成功】高温高压 (3/633) humeng0811 2010-12-22 2011-09-16 19:04:45 by awmc2008
[Vasp&Me ] 精华I:  【原创】好消息:可视化VASP的分子轨道的转换程序vaspmo    ( 1 2 3 ) (+4) (评阅+5) (21/6507) neweroica 2010-01-25 2011-09-16 16:54:56 by liujuan8704
[版务] 值日相关 (评阅+3) (5/590) 贺仪 2011-09-07 2011-09-16 16:02:24 by youzhizhe
[MS] [关贴]【求助】如何理论计算晶体的自由体积? (3/1350) tandz 2010-05-26 2011-09-16 15:18:26 by zkdanny
[MS] 关于费米能级    ( 1 2 ) (1ST强帖+1)(14/3890) fagege2010 2011-05-16 2011-09-16 10:37:57 by gougou531
[MS] 如何用MS构建反尖晶石结构ZnFe2O4. (0/358) lywhit 2011-09-14 2011-09-14 18:18:10 by lywhit
[MS] 【求助】dmol 中Overlap Matrix结果分析 (3/958) 278036903 2010-07-12 2011-09-14 16:59:56 by earthwater
[MS] 【其他】有没有用MS计算ZnS团簇的 (1/662) jieweiwei 2010-06-06 2011-09-14 10:36:41 by zsl_321123
[Vasp&Me ] 这是一种什麽样的计算方法? (4/770) kmw.8668 2011-08-30 2011-09-14 09:51:01 by dxcharlary
[版务] [关贴]中秋节专家顾问与版主津贴领取    ( 1 2 ) (评阅+55) (12/1230) 贺仪 2011-09-12 2011-09-13 09:34:40 by wenjlu
[MS] 有实验坐标还要优化结构吗 (5/739) scq123 2011-09-09 2011-09-13 08:32:31 by scq123
[版务] 第一性原理版块节日津贴发放方案 (评阅+3) (2/710) youzhizhe 2011-06-20 2011-09-12 22:27:12 by fegg7502
[其他] [关贴]【活动】中秋节大礼再现!常来木虫第一版,惊喜更多! (评阅+50) (47/2305) 贺仪 2011-09-12 2011-09-12 16:48:11 by sym0602
[MS] 【求助】我用MS做出来的电子密度图,我想在上面加上坐标    ( 1 2 ) (10/1894) liu852388 2009-10-11 2011-09-12 16:12:05 by guolianshun
[MS] CASTEP存出的Pbnm CIF文件Vesta2.1.4显示错误解决方法 (0/420) babaleo 2011-09-12 2011-09-12 11:32:59 by babaleo
[MS] 【求助】关于电子密度图或差分密度图 (4/1536) clap_pl 2011-01-04 2011-09-12 11:14:02 by guolianshun
[MS] 关于压力下Mulliken电荷的反向转移! (3/1363) Akuang 2011-09-11 2011-09-11 18:43:49 by hakuna
[热点前沿 ] 温度 振动模式 频率 (1/801) wanglei200 2011-09-05 2011-09-11 09:23:37 by geyizhi
[Vasp&Me ] 晶格常数和能量是这种形式? (3/1531) pgi1706 2011-09-08 2011-09-10 21:41:01 by pgi1706
[MS] MS5.0 哪个是算布居数的呢? (0/933) shshshuang 2011-09-10 2011-09-10 09:39:35 by shshshuang
[Siesta& ] 【求助】siesta计算声子 (16/3967) sihang 2010-11-10 2011-09-10 00:36:30 by identation
[Siesta& ] 【求助】参数对计算结果的影响 (5/1203) yashumimi 2010-10-11 2011-09-08 20:28:41 by 隆长江
[MS] 【求助】用DFT-D算法不能优化分子的几何结构啊,不知道哪里出错了呢 (5/2674) xiaocuicui 2011-03-11 2011-09-08 20:19:13 by qi-cheng
[MS] ms赝势交流 (3/1006) nwx_ky 2011-09-08 2011-09-08 14:37:17 by xiaocui1987
[MS] 【求助】ms计算丁烷的密度 (3/566) weiyan887 2011-01-17 2011-09-07 22:08:50 by wpx890210
[其他] 第一性原理的文章一般都投向那些杂志? (2/807) zengtxnc 2011-09-07 2011-09-07 19:19:19 by shxincui518
[Vasp&Me ] 第一性原理活动 (9/1985) 胡同学 2011-09-06 2011-09-07 18:27:31 by bbhuang
[MS] ms服务器计算的时候,只要涉及力场的都不能计算 (3/543) 贺仪 2011-09-07 2011-09-07 16:58:29 by zzzs123456
[QE(Pwsc ] 拉曼 (3/512) 4010808 2011-09-06 2011-09-07 16:58:13 by zzzs123456
[MS] 【求助】有人用Dmol3做过第一性原理分子动力学吗 (9/3542) chimegreen 2010-10-21 2011-09-07 09:58:20 by xujc1983
[QE(Pwsc ] 并行计算如何实现k点平均分配? (5/2191) gemucai 2011-09-06 2011-09-07 08:09:09 by gemucai
[热点前沿 ] 计算化学(物理)热门方向讨论与交流 (2/408) pashanhu105 2011-09-06 2011-09-06 10:49:20 by pashanhu105
[MS] 服务器另外安装MS需要注意哪些? (1ST强帖+1)(5/926) scq123 2011-09-02 2011-09-05 13:49:32 by scq123
[版务] [关贴]新学期版主签到帖 (评阅+2) (7/878) youzhizhe 2011-09-02 2011-09-05 13:08:12 by bingmou
[MS] MS不能计算,求高手指点 (5/1476) fangwangzz 2011-08-27 2011-09-04 08:42:48 by qiudong1009
[MS] 计算成功,但是有一个提示是什么意思? (0/635) zdsk 2011-09-03 2011-09-03 21:50:37 by zdsk
[MS] 【求助】在MS中如何进行STM模拟 (5/2066) a1597916 2010-04-25 2011-09-03 15:55:59 by 顺水
[Vasp&Me ] 【其他】vasp_band.exe处理的数据怎么最后不一样啊? (1ST强帖+1)(15/3939) Gina88 2011-04-04 2011-09-02 10:50:31 by guolianshun
[QE(Pwsc ] 【求助】关于费米能级和能量校准的问题    ( 1 2 ) (15/3390) idoldog 2010-04-12 2011-09-02 10:03:05 by guolianshun
[其他] [关贴]【其他】★★★★★版主评阅线★★★★★上面未评-下面已评 (金币≥65535)(0/279) youzhizhe 2011-04-11 2011-09-01 10:54:50 by youzhizhe
[MS] 形成能计算中化学势的问题,四元化合物的化学势该怎么确定? (1/1240) 风萧萧栖 2011-08-31 2011-08-31 19:08:52 by awmc2008
[Vasp&Me ] 请问大家计算能带时KPOINTS是怎么设置的 (0/1076) Tea_Candy 2011-08-31 2011-08-31 17:26:03 by Tea_Candy
[其他] 电荷密度显示程序 (0/280) 子虚乌有5388 2011-08-31 2011-08-31 14:22:03 by 子虚乌有5388
[MS] 求助,CASTEP计算出错 (2/411) zdsk 2011-08-30 2011-08-31 10:38:39 by zdsk
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