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    [热点] 康复大学泰山学者周祺惠团队招收博士研究生 北斗星空cxh 2025-12-06 刚刚
    [Wien2k& ] 【求助】电子密度和总体势的”不一致“ 10 (0/217) zxzj05 2009-12-29 2010-03-02 11:57:57 by zxzj05
    [Vasp&Me ] 【求助】关于量子遂穿效应 12 (5/581) zhangwj908 2010-03-01 2010-03-02 10:34:18 by lfhuang
    [MS] 【求助】MS建模出现大于1的分数坐标?大家帮看看啊 (2/261) calos818 2010-03-02 2010-03-02 10:17:21 by wbt11129
    [其他] 【其他】“电子结构”第六次讨论    ( 1 2 ) (10/1166) wuchenwf 2010-01-23 2010-03-01 20:45:54 by dubaoli
    [MS] 【求助】关于ms的一个基础的问题 (3/462) NUPT 2010-01-21 2010-03-01 20:43:47 by ghcacj
    [Vasp&Me ] 【求助】购买VASP后如何在ftp server 上下载? (评阅-5) (4/569) crystal_bj 2010-03-01 2010-03-01 19:17:59 by crystal_bj
    [Vasp&Me ] 【求助】用VASP计算 ZrO2-BaZrO3中的氧空位导电 可以吗 29 (1/175) leqianduo 2010-03-01 2010-03-01 18:38:06 by jghe
    [MS] 【求助】水煤气变换反应中的氧化还原机理 (2/344) liujie5631 2010-02-19 2010-03-01 16:34:21 by liujie5631
    [MS] 【其他】castep不能运行是怎么回事 (3/365) zhang668 2010-02-28 2010-03-01 16:27:32 by zjwangphy
    [Vasp&Me ] 【求助】关于磁性计算? (9/689) gaofenglili 2009-12-17 2010-03-01 16:18:00 by yueya9113
    [QE(Pwsc ] 【求助】高压下的赝势选择!    ( 1 2 ) (14/973) yinwei_li 2009-12-03 2010-03-01 14:36:54 by xwyan
    [MS] 【分享】MS帮组手册 (0/196) enola 2010-03-01 2010-03-01 14:10:50 by enola
    [MS] 【求助】MS中表面的建模 (评阅-1) (2/246) enola 2010-02-21 2010-03-01 14:02:20 by enola
    [MS] 【求助】请教如何用DMOL3计算有机分子的表面吸附过程? 2 (9/1077) 04nylxb 2010-02-01 2010-03-01 10:14:05 by yangzhichem
    [Vasp&Me ] 【分享】共享一个intel Fortran for win 的licence (1/420) digghost 2010-02-28 2010-02-28 19:06:20 by lindlar0078
    [Vasp&Me ] 【讨论】如何出vasp (6/410) xianfeng 2009-09-25 2010-02-28 14:03:36 by jugengfans
    [Siesta& ] 【求助】VNL中如何建立两极模型。 1 (1/226) 思想家 2010-02-28 2010-02-28 12:58:43 by 思想家
    [Siesta& ] 【求助】石墨单层怎么建模呢    ( 1 2 3 ) (26/1996) shalier 2009-05-15 2010-02-28 12:04:43 by 思想家
    [Siesta& ] 【求助】优化中心部分的过程和方法 (2/199) fangyongxinxi 2009-07-19 2010-02-28 11:55:19 by 思想家
    [MS] 【求助】MS模型建立问题 (8/768) 宏hong 2010-01-26 2010-02-28 10:16:19 by digghost
    [MS] 【求助】救救我吧,castep计算大大小小工作站都试过了,就是一直任务失败。    ( 1 2 3 ) (22/1530) lwsrgr 2009-12-28 2010-02-28 08:39:42 by shelay
    [MS] 【求助】两万元买个计算机做CASTEP,请大家帮忙推荐机器。    ( 1 2 3 ) (20/1423) qgqgrm 2010-01-19 2010-02-28 01:28:31 by digghost
    [MS] 【求助】自旋能带结构图分析 4 (9/923) lidaoyong 2010-02-08 2010-02-27 23:10:43 by goldenfisher
    [Siesta& ] 【分享】ATK_adaptive_current (5/700) TIGERYZZ 2009-05-11 2010-02-27 22:35:48 by cjl6137
    [MS] 【求助】优化问题! (评阅+1) (3/404) liang7035 2010-02-06 2010-02-27 22:33:09 by Light5392
    [Vasp&Me ] 【求助】vasp安装出错 9 (3/323) sprite2791 2009-09-30 2010-02-27 21:05:34 by 王和禹
    [MS] 【求助】p型掺杂如何影响光吸收的 20 (1/135) mycc1225 2010-02-27 2010-02-27 19:58:48 by zhxd86
    [MS] 【求助】如何用wyckoff坐标建模,求教!!!! 2 (2/204) calos818 2010-02-27 2010-02-27 17:44:24 by calos818
    [其他] 【求助】键对分析技术、键型分析 5 (0/385) dzhijie 2010-02-27 2010-02-27 17:11:17 by dzhijie
    [Vasp&Me ] 【求助】关于分子吸附 8 (3/407) 子虚乌有5388 2009-12-12 2010-02-27 16:51:42 by dazao
    [Vasp&Me ] 【求助】有关VASP的安装 (3/368) qnsyhanjiu 2009-12-30 2010-02-27 16:34:06 by 王和禹
    [Siesta& ] 【求助】请教siesta计算电荷密度的问题 (5/854) 昏君 2010-01-07 2010-02-27 15:37:23 by dalongmao
    [MS] 【求助】关于demol的中文资料 (评阅-1) (2/299) puchunying 2010-02-23 2010-02-23 19:07:11 by puchunying
    [MS] [关贴]【分享】MS中文手册 (5/494) enola 2010-02-22 2010-02-23 13:14:26 by nanost
    [Vasp&Me ] 【求助】请教 (评阅-1) (3/320) 学员Zi0BWe 2010-02-22 2010-02-23 10:29:45 by sjphit
    [MS] 【求助】用CASTEP计算单个分子的orbitals问题 (5/829) viplaji006 2010-01-25 2010-02-23 09:28:54 by viplaji006
    [MS] 【求助】DMOL3计算结果存在服务器的什么目录??(第三问) (3/331) hzfish 2010-02-05 2010-02-22 19:34:51 by hzfish
    [MS] 【求助】在dmol3计算的结果文件中如何看实际计算用的时间???(第二问) (2/181) hzfish 2010-02-05 2010-02-22 19:34:29 by hzfish
    [Vasp&Me ] 【求助】VASP5.2 的计算问题 1 (2/268) huangdan9604 2010-02-22 2010-02-22 19:22:24 by jghe
    [MS] 【求助】求助Ca3Co4O9的ICSD数据 (评阅-1) (0/109) wholelife 2010-02-22 2010-02-22 10:27:39 by wholelife
    [MS] 【求助】Doml3进行空位扩散能垒时遇到了问题 (1/281) touchlightly 2010-02-08 2010-02-22 09:29:24 by cmwangdft
    [MS] 【求助】模拟数据和优化结构不是一个空间群 (评阅-1) (8/506) jiewei 2010-02-21 2010-02-22 09:26:30 by jiewei
    [MS] 【求助】castep做磁性计算发文章的前途    ( 1 2 ) (10/900) btvipvip 2010-01-30 2010-02-22 09:20:47 by piao2004ha
    [MS] 【求助】关于同位素晶体总能计算 (评阅-1) (1ST强帖+1)(1/209) wfbgc 2010-02-22 2010-02-22 09:10:46 by xirainbow
    [其他] 【求助】数值求能态密度 (0/122) cupid8 2010-02-17 2010-02-22 08:27:14 by cupid8
    [Vasp&Me ] 【求助】VASP结构优化    ( 1 2 ) (11/1207) 乐乐9138 2009-09-01 2010-02-21 23:36:54 by 搞理论的
    [Abinit] 【求助】Abinit的并行计算问题 (2/248) Amay6276 2010-02-18 2010-02-21 19:02:56 by y.q.liu
    [Wien2k& ] 【求助】请问能带图中各能带如何标注 (1/172) jiehade123 2010-02-21 2010-02-21 17:53:57 by xirainbow
    [Vasp&Me ] [求助]如何在VASP中画费米面 (2/413) study163 2009-03-06 2010-02-21 13:27:41 by hookah
    [其他] 【求助】购买机器 (5/400) qingliniao 2010-02-19 2010-02-21 08:17:13 by anhui_dali
    [MS] 【求助】MS新建工程为什么只能放在C盘 (6/519) lifei2008 2010-02-04 2010-02-20 15:42:05 by 77585218358
    [Vasp&Me ] 【求助】NEB搜索过渡态不收敛?    ( 1 2 ) (16/1582) liyong.gan 2010-01-31 2010-02-20 15:33:30 by liyong.gan
    [其他] 【其他】恭祝各位版友春节快乐    ( 1 2 ) (17/772) wuchenwf 2010-02-13 2010-02-19 10:34:43 by quantumfang
    [MS] 【求助】如何建立TiO2纳米管模型    ( 1 2 ) (10/807) nicholasyp 2010-02-09 2010-02-19 02:08:49 by nicholasyp
    [MS] 【求助】结果分析错误 (3/395) eddyxxj 2010-02-15 2010-02-18 22:42:45 by ferretl
    [MS] 【求助】发生自旋劈裂后的态密度分析 (4/431) fengren 2010-02-16 2010-02-18 22:42:35 by fengren
    [MS] 【求助】有关CASTEP (2/304) hzy900211 2010-02-05 2010-02-18 22:40:17 by ferretl
    [Abinit] 精华I【分享】【经典巨著】计算系列 II《Handbook of Materials Modeling Part B》    ( 1 2 ) (57/4940) ufoer 2009-04-14 2010-02-18 14:20:12 by Iamcat
    [Vasp&Me ] 【求助】vasp优化,dos计算k点取多少合适 (评阅+1) (1/301) 405963512 2010-02-18 2010-02-18 14:04:21 by xirainbow
    [MS] 【求助】dmol3计算晶胞参数 (2/211) liujie5631 2010-02-18 2010-02-18 10:49:13 by 405963512
    [MS] 【求助】关于atomic charges的问题 12 (2/211) jiehade123 2010-01-18 2010-02-18 09:21:56 by aylayl08
    [Wien2k& ] 【求助】知道Wyckoff Positions,空间群怎么换算出分数坐标 (5/943) chenyang17 2009-07-26 2010-02-18 08:44:50 by calos818
    [QE(Pwsc ] 【求助】关于pwscf计算产生的一些文件 (4/693) acridine 2010-01-20 2010-02-18 08:43:20 by enola
    [Siesta& ] 【求助】ATK软件多少钱?    ( 1 2 ) (12/1812) ydeng2639 2010-01-07 2010-02-16 18:32:10 by sandycug
    [Abinit] 【求助】请问在做能带图的时候,下面的坐标是按照什么要求设置的 (8/697) wyez 2010-01-01 2010-02-16 09:05:47 by goldenfisher
    [MS] 【求助】计算报错 (3/389) nicholasyp 2010-02-11 2010-02-13 03:20:48 by nicholasyp
    [MS] 【求助】模式中建模问题 (2/159) yy1128 2010-02-12 2010-02-12 18:49:36 by yy1128
    [MS] 【求助】吸附建模加O问题! (8/515) liang7035 2010-01-29 2010-02-12 14:29:27 by guoguo3138
    [QE(Pwsc ] 【分享】How to get G-vectors and eigenvectors (0/442) xirainbow 2010-02-12 2010-02-12 00:22:45 by xirainbow
    [MS] 【求助】求助discover之弹性模量分析出错问题 19 (5/445) d.east 2009-11-23 2010-02-11 16:38:22 by 466902981
    [MS] 【求助】MS的运行问题 (5/318) hzy900211 2010-02-10 2010-02-11 11:52:17 by awmc2008
    [QE(Pwsc ] 【求助】计算费米能时怎样选取occupations (6/801) zhl2967 2009-04-08 2010-02-11 11:49:00 by awmc2008
    [MS] 【求助】吸收光谱 (9/769) nicholasyp 2010-02-06 2010-02-11 08:28:57 by qgqgrm
    [Vasp&Me ] 【求助】PDOS和峰归属的确定    ( 1 2 ) (12/1597) huangyc 2009-10-12 2010-02-10 16:11:15 by bingmou
    [Vasp&Me ] 【讨论】关于电荷密度、能带结构、态密度图    ( 1 2 ) (评阅+2) (11/2237) yangfangwi 2009-07-26 2010-02-10 15:40:55 by bingmou
    [Vasp&Me ] 【求助】Error EDDRMM: Call to ZHEGV failed. Returncode = 6 369    ( 1 2 ) (10/1825) wenxuan5788 2009-11-09 2010-02-10 11:32:39 by 405963512
    [MS] 【求助】自旋能带结构图请教 (2/242) lidaoyong 2010-02-09 2010-02-10 09:17:08 by lidaoyong
    [MS] 【求助】MS建模及与PWscf连接 (4/419) enola 2010-02-08 2010-02-09 19:46:28 by enola
    [Siesta& ] 【求助】ATK中EnergyWindow设置问题 4 (1/180) yanzi8551 2009-09-16 2010-02-09 13:47:39 by ferretl
    [MS] 【求助】MS5.0的运行问题 8 (3/320) wuhaigang 2010-02-04 2010-02-09 13:35:17 by wuhaigang
    [QE(Pwsc ] 【求助】pwscf能做以下仿真吗? (2/181) enola 2010-02-08 2010-02-09 12:49:40 by goldenfisher
    [Vasp&Me ] 【求助】请教两个可视化软件的使用方法 4 (7/850) dazao 2009-09-08 2010-02-08 22:03:52 by liyong.gan
    [QE(Pwsc ] 【求助】pwscf的能带计算中,occupations=' '还用设置吗? (6/1094) xwyan 2010-01-23 2010-02-08 20:44:05 by goldenfisher
    [其他] 【分享】The comparison of LDA、GGA and GW calculated results (2/436) xirainbow 2010-02-08 2010-02-08 20:41:58 by awmc2008
    [Vasp&Me ] 【讨论】vasp 程序流程    ( 1 2 ) (17/1383) hlshi 2009-11-20 2010-02-08 20:15:40 by goldenfisher
    [MS] 【求助】因为MS4.3安装成功后,不小心卸载了,第二次就怎么也安装不了通信证。 (4/391) di1020 2010-02-07 2010-02-08 12:53:05 by di1020
    [热点前沿 ] [关贴]【原创】终于握住第一推动之手 (2/304) 江一泉 2010-02-07 2010-02-08 09:33:34 by aylayl08
    [MS] 【求助】怎样计算零点能 1 (2/935) xiaoqiu007 2010-02-07 2010-02-08 08:57:45 by rfvuhb
    [Vasp&Me ] 【求助】vasp计算transition matrix的问题 7 (1/216) cos60 2010-02-07 2010-02-07 20:17:49 by jghe
    [MS] 【求助】关于CASTEP结果文件里的能量    ( 1 2 ) 2 (15/1349) xindushu 2010-01-26 2010-02-07 20:00:01 by awmc2008
    [Siesta& ] 【分享】应TIGERYZZ要求发 湖南大学孟的输运博士论文 (20/2087) zdhlover 2009-05-09 2010-02-07 19:47:44 by awmc2008
    [Siesta& ] 【求助】居集数 (2/199) gao34224 2009-06-15 2010-02-07 16:35:32 by ferretl
    [MS] 【求助】MS中的car和grd文件求助 6 (1/321) grass6210 2010-02-05 2010-02-07 16:33:48 by grass6210
    [Abinit] 【求助】关于ABINIT中的PAW+U计算的疑问    ( 1 2 ) 9 (金币≥200)(10/99) identation 2010-02-02 2010-02-07 16:33:44 by identation
    [Vasp&Me ] 【求助】关于晶体优化的困难 4 (4/393) 405963512 2010-02-06 2010-02-07 16:14:34 by 405963512
    [Siesta& ] 【求助】No module named printBulkConfig报错 2 (1/183) freshgirl 2009-05-26 2010-02-07 14:23:35 by ferretl
    [MS] 【求助】+U如何进行计算(如Al掺杂CeO2) (3/422) lzb11123 2010-02-03 2010-02-07 10:37:14 by lzb11123
    [Abinit] 【求助】计算出错提示,怎么解决? (7/606) zzy1123 2009-12-10 2010-02-07 08:37:09 by mailoliver
    [Abinit] 【求助】abinit安装编译攻略中最后执行时的这句话的意思,盼得到指点 4 (5/372) positron 2009-12-30 2010-02-07 08:28:16 by mailoliver
    [Vasp&Me ] 【求助】VSApview的应用教程 5 (4/618) jinhuan123 2009-10-29 2010-02-06 22:30:39 by ice_rain
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