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[热点] 越来越担心硕士毕业后没有竞争力了 zuesli 2026-11-02 刚刚
[Abinit] 【求助】gkk文件怎么变成文本文件 (0/292) 学员UKbkc5 2010-09-26 2010-09-26 10:49:07 by xijinyang
[MS] 【求助】Materials Studio4.4吸附模块能做液体混合物的吸附等温线么? (2/1269) swordboy1980 2009-09-27 2010-09-26 10:17:31 by blueybz
[Siesta& ] 【求助】O的单线态和三线态 (6/2303) mika 2010-09-25 2010-09-26 10:14:47 by mika
[MS] 【求助】如何设置K点才能让几何优化在某点上进行? (金币≥1)(3/93) 目光之城 2010-09-21 2010-09-26 09:52:41 by cenwanglai
[MS] 【分享】关于 PDOS的Chart中求积分的问题 (0/323) guolianshun 2010-09-26 2010-09-26 09:45:30 by guolianshun
[MS] 【求助】ms的安装出错 求助 (评阅+1) (2/462) cuimingshan 2010-09-25 2010-09-26 09:21:25 by cenwanglai
[Wien2k& ] 【求助】关于 BoltzTraP (9/2862) ylyan 2010-05-04 2010-09-25 22:57:28 by zxzj05
[MS] 【求助】金属/氧化物界面建立 (2/746) dujy_2009 2010-09-25 2010-09-25 22:27:40 by 04nylxb
[MS] 【求助】求救:dmol3构建表面接触模型 (6/1062) truemantwo 2010-09-24 2010-09-25 22:17:31 by truemantwo
[Abinit] 【求助】abinit可以加磁场吗? (1/700) wenjlu 2010-09-25 2010-09-25 22:14:23 by zxzj05
[MS] 【求助】MS Permission denied 是什么原因? (2/439) jghe 2010-09-25 2010-09-25 21:58:52 by jghe
[MS] 【求助】请问castep模块计算 charge-density的时候需要选中properties里面的那个性能� (4/1726) tranquilseaside 2010-09-25 2010-09-25 21:38:46 by cenwanglai
[MS] 【求助】MS软件包分波态求助 (1/418) zhouhua0227 2010-09-25 2010-09-25 20:01:28 by lzl8181
[Siesta& ] 【求助】利用ATK计算Bandstructure时如何设置K点的大小,谢谢! (4/1281) luckyheizi 2010-09-25 2010-09-25 19:38:05 by zhangguangping
[Vasp&Me ] 【求助】如何给体系加应变 (3/1310) 子虚乌有5388 2010-09-23 2010-09-25 17:46:36 by sunyang1988
[MS] 【求助】请教castep的多处k点设置 (1/645) tranquilseaside 2010-09-25 2010-09-25 16:59:58 by cenwanglai
[MS] 【求助】看了这么久Mg2Ni了,可还是没想法,怎么办啊? (5/916) bjdyadx 2010-06-02 2010-09-25 16:46:00 by bjdyadx
[Siesta& ] 【求助】the basis set superposition errors (BSSE)是什么意思? (3/980) mika 2010-09-25 2010-09-25 15:24:22 by zhangguangping
[Wien2k& ] 【求助】很苦恼!wien2k初学者关于坐标输入的问题,请教高手!    ( 1 2 ) (10/2776) snowmami 2009-12-29 2010-09-25 14:42:23 by suzy8328
[MS] 【求助】Script不能运行了 (1/316) fanchen021 2010-09-25 2010-09-25 14:24:04 by fanchen021
[Vasp&Me ] 【求助】关于自旋极化的问题 (4/1645) fulin 2010-09-15 2010-09-25 12:46:29 by jphuang_63
[MS] 【求助】GaN掺Mn为什么没有磁性? (3/905) lynarcissusly 2010-05-11 2010-09-25 12:04:19 by 一个普通党员
[MS] 【求助】MS如何添加周期结构image之间的间隙? (2/395) jglee646 2010-09-21 2010-09-25 11:25:15 by jglee646
[Wien2k& ] 【求助】有没有朋友愿意帮忙的? (1/375) zhenfeili 2010-05-06 2010-09-25 10:34:04 by wusongz
[MS] 【求助】MS中的color maps中数值的单位是什么? (2/561) freshman8185 2010-09-20 2010-09-25 10:13:37 by freshman8185
[MS] 【求助】求castep和dmol3的详细计算过程 (4/1210) jdy19862002 2010-07-20 2010-09-25 10:04:42 by guolianshun
[MS] 【求助】castep对能带的处理问题    ( 1 2 ) (11/2205) carlaty 2010-06-11 2010-09-25 09:57:17 by china1949
[MS] 【求助】结构优化相关问题 (4/647) lovemydog 2010-09-24 2010-09-25 09:05:14 by lovemydog
[MS] 【求助】我这个CASTEP5.0版本是不是有问题啊! (2/382) amynliou 2010-09-24 2010-09-25 08:57:59 by 绿世奇球
[Siesta& ] 【求助】安装siesta3.0出错:segmentation violation signal raised。请高手指教 (8/2099) sjzhbkdlxy 2010-09-16 2010-09-24 22:22:08 by sjzhbkdlxy
[Siesta& ] 【求助】用ATK计算B80 fullerene的能谱问题 (6/1505) zhaofang 2010-09-23 2010-09-24 21:45:24 by 椰浆饭
[MS] 【求助】Si(100)表面吸附成键问题    ( 1 2 ) (10/1979) xmc8362 2010-07-19 2010-09-24 19:55:47 by cenwanglai
[MS] 【求助】请教ms建模的时候,如何建立没有棍棒的晶胞图? (4/1178) tranquilseaside 2010-09-21 2010-09-24 19:26:37 by dudu7128
[MS] 【原创】DMol3的收敛问题 (0/1031) 铁昂笑 2010-09-24 2010-09-24 18:44:13 by 铁昂笑
[MS] 【求助】MS里Dmol计算问题    ( 1 2 ) (11/1824) shiyiwenren 2010-09-21 2010-09-24 18:12:13 by 铁昂笑
[Vasp&Me ] 【求助】盼高手指点,NEB计算 (1/910) wqg1806 2010-09-24 2010-09-24 18:02:21 by fanchen021
[MS] 【求助】MS如何得到晶面的原子排列 (4/2540) nudthit 2010-09-23 2010-09-24 17:24:43 by zhaojy008
[Siesta& ] 【求助】用ATK算传输谱却出现了负值,一般是什么原因? (3/897) qing-fang 2010-09-11 2010-09-24 14:25:51 by wring9005
[Wien2k& ] 【求助】BoltzTraP使用过程出错 (1/791) sywang 2010-09-18 2010-09-24 13:10:08 by bingmou
[热点前沿 ] 【原创】大家做第一性都用什么硬件配置? (1/505) vaspstudy 2010-09-24 2010-09-24 11:49:34 by zxzj05
[Wien2k& ] 【求助】算磁各向异性能 (4/1535) ikea1984 2010-09-22 2010-09-24 10:47:49 by corbin
[Vasp&Me ] 【求助】请教spin-polarized caculation (8/2008) lgxyz 2010-09-19 2010-09-24 10:26:36 by lgxyz
[MS] 【求助】如何构建0001等类似的晶面 (2/663) dujy_2009 2010-09-23 2010-09-24 09:24:08 by hgye
[MS] 【求助】请教表面偏聚能公式! (0/649) liang7035 2010-09-24 2010-09-24 09:06:08 by liang7035
[Abinit] 【求助】求助 (评阅-2) (1/257) 李艳慧 2010-09-23 2010-09-24 08:45:57 by qphll
[MS] 【求助】material studio 4.1 与Win7能兼容吗? (2/567) Bonnie_Du 2010-09-23 2010-09-24 04:26:02 by zzy870720z
[Siesta& ] 【求助】用siesta计算出现的问题 (3/1129) caqhero 2010-09-23 2010-09-23 21:35:49 by caqhero
[Vasp&Me ] 【求助】vasp做NEB是不是必须并行安装才可以? (3/710) vaspstudy 2010-09-23 2010-09-23 21:35:01 by fanchen021
[MS] 【求助】如何用g03优化的结构,再用MS模拟其晶体结构 (3/1087) proton00 2010-09-20 2010-09-23 20:15:55 by zhaojy008
[Siesta& ] 【求助】TRANSIESTA计算输运和gDFTB有什么不同? (1/721) wushuang7523 2010-09-23 2010-09-23 20:15:10 by ifmc1234
[MS] 【求助】优化时用了smearing,结果做dos图时候,应该是半导体,变成金属了,该如何处� (2/760) jdy19862002 2010-09-23 2010-09-23 20:04:07 by luobenhua
[Vasp&Me ] 【求助】如何分析出掺杂后的结构对称性 (3/1045) calos818 2010-09-23 2010-09-23 20:02:32 by bingmou
[Vasp&Me ] 【求助】Vasp计算DOSCAR输出 (2/879) wqg1806 2010-09-18 2010-09-23 19:33:54 by bingmou
[MS] 【求助】请教晶胞参数的误差 (2/953) tranquilseaside 2010-09-23 2010-09-23 17:24:52 by fzx2008
[其他] 【求助】【编译参数】修改编译器(从gfortran到ifort),编译参数如何一致 (0/2032) 信任开花 2010-09-23 2010-09-23 17:21:26 by 信任开花
[Vasp&Me ] 【求助】如何用VASP计算电极化强度 (2/1015) wbt11129 2010-07-08 2010-09-23 15:30:35 by wbt11129
[MS] 【求助】新手弱问能带图中G点不在中心怎么解决? (2/1126) wangziyan3 2010-09-22 2010-09-23 11:27:13 by wangziyan3
[MS] 【求助】有人计算过铁卟啉吗? (0/181) proton00 2010-09-23 2010-09-23 10:20:17 by fineren
[其他] 【求助】ab initio DFT是个什么方法 (5/1539) 小毛球 2010-09-22 2010-09-23 01:22:24 by beefly
[Vasp&Me ] 【求助】如何画出空位点缺陷的的DOS和PDOS (2/703) vaspstudy 2010-09-22 2010-09-22 23:06:53 by bingmou
[其他] 【分享】Scholarship positions (0/304) cupid8 2010-09-22 2010-09-22 22:37:01 by cupid8
[MS] [关贴]【求助】求一集群版的MS的lic (0/201) newton3915 2010-09-22 2010-09-22 21:46:04 by newton3915
[MS] 【求助】如何计算晶体表面的NMR? (2/828) mjjwhs 2010-07-28 2010-09-22 11:00:44 by guolianshun
[MS] 【求助】半导体带隙能级问题 (5/1029) yanziUSTC 2010-08-02 2010-09-22 10:53:51 by guolianshun
[QE(Pwsc ] 【求助】结构优化过程中出错 (6/980) mqqzjut 2010-07-30 2010-09-22 10:05:10 by qphll
[MS] 【讨论】讨论一下,用ms计算系统能量问题 (4/2008) gongchangjie 2010-06-02 2010-09-22 09:09:17 by wanglianli136
[MS] 【求助】CASTEP 算出的弹性常数怎么没有C44 (1/576) btvipvip 2010-09-21 2010-09-22 07:41:59 by babaleo
[Vasp&Me ] 【求助】原子振动频率的计算 (1/1267) sunyang1988 2010-09-20 2010-09-22 01:09:34 by gfei2008
[Siesta& ] 【求助】siesta优化分子结构,出现虚频!! (5/1729) smartly 2010-09-16 2010-09-21 18:15:01 by smartly
[其他] 【转帖】ICSD2008出来了 (评阅+3) (1/505) y1ding 2010-04-20 2010-09-21 17:18:51 by ese
[其他] 【原创】南洋理工大学微电子学院招project officer (1/625) enola 2010-09-21 2010-09-21 17:16:10 by valenhou001
[Abinit] 【求助】Abinit软件的学习教程    ( 1 2 ) 8 (14/3231) 夕阳西下 2010-06-13 2010-09-21 16:41:29 by sunrisezzh
[Vasp&Me ] 【求助】第一原理怎么计算屈服极限 (8/2891) zhanganping 2010-09-21 2010-09-21 16:08:04 by zxzj05
[MS] 【求助】求助:由态密度图如此推导的导电机制,如何理解?    ( 1 2 ) (19/5374) 森然晶 2010-09-15 2010-09-21 16:04:23 by 森然晶
[QE(Pwsc ] 【求助】怎样在gOpenMol显示计算得到的电荷密度立体图(如图) (3/1748) identation 2010-09-21 2010-09-21 15:59:01 by 锐利的碎片
[MS] 【求助】计算单个Sn原子的分波态密度 (2/652) liangping3881 2010-06-02 2010-09-21 15:57:44 by guolianshun
[MS] 【求助】改变超胞中某种原子的颜色 (4/877) 森然晶 2010-09-21 2010-09-21 15:41:38 by 森然晶
[MS] 【求助】请教:Al掺杂的ZnO中如何计算H在各个位置上的生产能 (7/1255) kuangwei1984 2010-09-20 2010-09-21 15:20:52 by kuangwei1984
[Vasp&Me ] 【求助】关于磁性的计算 (2/589) lgxyz 2010-09-21 2010-09-21 15:13:39 by lgxyz
[MS] 【求助】the vibrational frequency of the ith normal mode.? (1/414) xbb421987 2010-09-21 2010-09-21 10:53:27 by fanchen021
[MS] 【求助】MS 安装问题 (1/348) zhanglx8632 2010-09-21 2010-09-21 10:07:52 by 夕阳西下
[MS] 【求助】Al3Zr、Al3Sc态密度分析 (8/2068) icyspace 2010-05-23 2010-09-21 08:55:35 by guolianshun
[MS] 【求助】如何建立Si(100)面的重构表面 (2/714) fly_zhanglei 2010-05-28 2010-09-21 08:51:36 by guolianshun
[MS] 【求助】MS中Si(111)-7x7面怎么建? (7/925) feiyumeng 2010-09-20 2010-09-21 08:33:38 by feiyumeng
[Vasp&Me ] 【求助】表面吸附计算 (9/1777) cqgzc 2010-07-13 2010-09-21 08:18:47 by guolianshun
[Siesta& ] 【求助】ATK 中关于态密度的问题 (7/1821) kaypu 2010-06-21 2010-09-21 07:57:17 by kaypu
[MS] 【求助】电子密度等势线最小值和间隔值如何设置? (2/458) freshman8185 2010-09-20 2010-09-21 05:58:13 by yindeqiang
[QE(Pwsc ] 【求助】pwscf做计算,编译器的选择 (5/1374) dndxwoaini 2010-09-19 2010-09-20 22:30:01 by totem
[Vasp&Me ] 【求助】体系中加一个电子问题 (2/478) weiwei128 2010-09-20 2010-09-20 22:10:15 by sunyang1988
[Vasp&Me ] 【求助】关于ISPIN和LORBIT (1/662) lgxyz 2010-09-20 2010-09-20 22:06:39 by sunyang1988
[其他] 【求助】Cu-Si的势函数 (0/480) 52zqq 2010-09-20 2010-09-20 21:37:11 by 52zqq
[MS] 【求助】请教,为何MS算得的带隙和实验值存在很大差距? (7/2838) scream 2010-05-25 2010-09-20 20:52:33 by luobenhua
[Siesta& ] 【求助】新手求教,用siesta计算nanoribbon能带 (0/531) luxmundi 2010-09-20 2010-09-20 20:43:25 by luxmundi
[MS] 【求助】discover运行问题 (2/443) nancy-jj 2010-09-19 2010-09-20 20:33:07 by nancy-jj
[QE(Pwsc ] 【求助】请教:声子计算收敛性与原子位置有关么?    ( 1 2 ) (10/2711) identation 2010-09-18 2010-09-20 19:37:20 by ylli
[MS] 【求助】关于castep ecut 测试!    ( 1 2 ) (19/2032) gongjijun 2010-07-21 2010-09-20 16:48:10 by guolianshun
[Vasp&Me ] 【求助】关于过渡金属氧化物的能带宽度与磁性 (3/1748) gzqdyouxia 2010-07-29 2010-09-20 16:42:40 by guolianshun
[MS] 【求助】castepexe._mpi (2/383) baoyan 2010-09-20 2010-09-20 16:42:14 by baoyan
[MS] 【求助】大家装 MS前,系统的补丁在哪下的啊 (2/394) blueybz 2010-09-16 2010-09-20 16:03:17 by blueybz
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