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[热点] 博士申请都是内定的吗？ 青海清 2025-12-19 刚刚
[Vasp&Me ] [已完结]VASP购买问题 (1/477) zeroentropy 2012-10-02 2012-10-05 07:37:52 by bluewhale
[其他] [已完结]拓扑绝缘体 计算参数 (0/453) ZHC_Y 2012-10-04 2012-10-04 19:26:26 by ZHC_Y
[MS] [已完结]请问混合物的扩散系数怎么计算？ (2/1176) lorna639 2012-09-29 2012-10-04 11:32:56 by digghost
[Vasp&Me ] [已完结]vasp 过渡态计算 线性插值方法。 (8/3152) fangyongxinxi 2011-05-28 2012-10-04 07:42:00 by xx4751
[MS] [已完结]关于self-interaction correction(SIC)---LDA (0/225) yguangrui 2012-10-04 2012-10-04 00:43:02 by yguangrui
[Vasp&Me ] [已完结]能带小问题求助 (1/291) yxz476440843 2012-09-27 2012-10-03 21:19:21 by maliangcai
[MS] [已完结]materials studio 安装 求助... (4/755) 与狼共舞701 2012-10-01 2012-10-03 20:39:07 by 与狼共舞701
[Siesta& ] [已完结]kgrid_Monkhorst_Pack的参数设置 (4/1757) 冻冻2007 2012-09-22 2012-10-03 16:24:08 by yangxuezhang
[Siesta& ] [已完结]siesta测试赝势 (1/541) yangxuezhang 2012-09-20 2012-10-03 08:47:23 by tic2009
[其他] [已完结]pade泛函的物理意义？ (3/660) jianying8996 2012-02-22 2012-10-03 07:11:37 by jianying8996
[MS] [已完结]焓值与形成焓的关系？ (1/1149) hwceng0816 2012-10-01 2012-10-02 13:41:28 by 飞行鸟
[Vasp&Me ] [专家] [已完结]现在vasp能算一些静态的电学性质吗？    ( 1 2 ) (15/1844) dxcharlary 2012-01-07 2012-10-02 12:41:05 by future_wl
[Siesta& ] [已完结]siesta-3.1结构优化问题 (1/713) 小木虫于 2012-09-22 2012-10-01 23:14:59 by tic2009
[Vasp&Me ] [已完结]py,pz,px,dxy,dyz,dz2,dxz,dx2 (7/2308) fjfuzhou 2012-09-29 2012-10-01 21:03:15 by 魔鬼中的天使
[MS] [已完结]如何通过模拟计算比较甲酸、苯甲酸、乙酸的酸性大小    ( 1 2 ) (14/2593) qiangwxr 2012-08-18 2012-10-01 20:14:30 by c25968
[MS] [已完结]单机上（双CPU），Materials Studio 6.0 单核可以计算，但是无法并行计算，啥问题呀 (2/1388) lindlar0078 2012-09-29 2012-10-01 19:03:40 by lindlar0078
[MS] [已完结]ms 单机计算在win7上 gateway 启动不了 (9/1395) hanyanxiao89 2012-09-26 2012-10-01 15:24:32 by 漂泊四方
[Vasp&Me ] [已完结]怎样把CONTCAR拷贝成下一次计算的POTCAR文件再进行计算 (6/1537) zxgxbh2008 2011-07-13 2012-10-01 13:14:30 by wanglikun08
[Vasp&Me ] [已完结]运行vasp cpu效率低 (2/1095) niuxiaoqi721 2012-09-30 2012-10-01 08:11:23 by niuxiaoqi721
[MS] [已完结]castep计算中C盘内存越来越小，一个发现！ (0/245) 浩之轻扬 2012-09-30 2012-09-30 16:46:22 by 浩之轻扬
[Siesta& ] [已完结]请大家帮忙看看siesta输入文件有哪些错误 (8/1993) yangxuezhang 2012-09-22 2012-09-30 15:16:24 by yangxuezhang
[Siesta& ] [已完结][关贴]计算隧穿谱出问题 (0/316) forestwolf9291 2012-09-29 2012-09-29 22:09:27 by forestwolf9291
[Siesta& ] [已完结]siesta里面的LatticeVectors的设置 (0/593) yangxuezhang 2012-09-29 2012-09-29 16:25:40 by yangxuezhang
[QE(Pwsc ] [已完结]求专家解惑：pwscf并行计算cpu分配问题 (3/996) cj4566 2012-09-10 2012-09-29 14:02:32 by digghost
[QE(Pwsc ] [已完结]pwscf中average.x的使用 (0/1587) cj4566 2012-09-29 2012-09-29 13:38:22 by cj4566
[QE(Pwsc ] [已完结]关于表面模型中间层的DOS计算 (0/259) cj4566 2012-09-29 2012-09-29 13:18:16 by cj4566
[MS] [已完结]计算晶体能带结构 (6/1344) 王晓萌 2012-09-28 2012-09-29 11:05:49 by 王晓萌
[MS] [已完结]求助：Castep优化乙苯在表面的吸附，乙苯变得很扭曲    ( 1 2 ) (11/1396) fanhongxiang 2012-09-23 2012-09-29 09:00:40 by fanhongxiang
[Vasp&Me ] [已完结]CL_NEB方法搜索过渡态 怎么准确获得saddle-point 的几何及相应的振动频率？ (5/1807) liupeitao20 2012-09-24 2012-09-29 08:57:59 by zhangfan2192
[MS] [已完结]如何在MS的模型中的晶胞一个棱上（只有一个原子）掺杂替代这个原子    ( 1 2 ) (13/3182) guojing1986 2012-05-16 2012-09-29 08:15:58 by digghost
[Vasp&Me ] [已完结]DOS问题 (2/377) aibude163 2012-09-27 2012-09-28 23:47:29 by uuv2010
[MS] [已完结]共价性强弱与磁矩大小的关系是什么？ (7/1849) jiaopeng8253 2012-09-26 2012-09-28 23:42:33 by uuv2010
[MS] [已完结]请问各位，MS-6.0-DMol3 能不能画出某一条能带对应的原子的空间分布。 (0/176) vasp001 2012-09-28 2012-09-28 15:36:02 by vasp001
[MS] [已完结]CASTEP计算弹性常数难题之一 (2/483) hwceng0816 2012-09-27 2012-09-28 14:50:35 by hwceng0816
[MS] [已完结]哪位有层状MoS2结构的.cif文件啊？ (1/1114) 一木一木 2012-09-27 2012-09-28 13:30:36 by css8170
[Siesta& ] [已完结]为什么我在atk中把金电极换成是Pt后电极就变成这么多层了？ (0/372) majiejili 2012-09-28 2012-09-28 11:00:36 by majiejili
[MS] [已完结]MS中晶面切割问题 (0/1952) apollosun9283 2012-09-28 2012-09-28 10:15:48 by apollosun9283
[Vasp&Me ] [已完结]态密度问题求助 (1/564) yxz476440843 2012-08-27 2012-09-27 22:29:13 by yxz476440843
[热点前沿 ] [已完结]求会计算MPB的高手 (1/595) qqxiwuzhiren 2012-09-27 2012-09-27 21:57:25 by iamikaruk
[Siesta& ] [已完结]siesta里的supercell参数设置 (0/409) yangxuezhang 2012-09-27 2012-09-27 20:18:22 by yangxuezhang
[QE(Pwsc ] [已完结]QE中PBE0怎么使用 (1/1153) handsome_yj 2012-09-27 2012-09-27 19:29:15 by goldenfisher
[MS] [已完结]关于跑动力学的问题 (0/636) liangjun44 2012-09-27 2012-09-27 19:16:20 by liangjun44
[MS] [已完结]CASTEP做晶体几何优化的问题 (3/1739) apollosun9283 2012-09-26 2012-09-27 17:00:47 by casjxm
[其他] [已完结]请教一个关于画晶格声子模态矢量的问题 (0/235) phoenix.zluo 2012-09-27 2012-09-27 14:49:16 by phoenix.zluo
[MS] [已完结]求问用ms建碳酸钙的模型    ( 1 2 ) (13/2155) flymice 2012-02-27 2012-09-27 13:10:01 by zhangzhikun
[MS] [已完结]大家看看我这个castep优化出什么问题了    ( 1 2 ) (11/2338) dxiao1028 2012-09-24 2012-09-27 11:44:02 by xiaopowan
[QE(Pwsc ] [已完结]pwscf 对于反铁磁性物质参数设置？ (2/868) ling0ling 2011-11-13 2012-09-27 11:31:57 by joshie
[MS] [已完结]castep几何优化问题 (0/344) hermit0308 2012-09-27 2012-09-27 11:28:10 by hermit0308
[QE(Pwsc ] [已完结]magnetization 是什么 (3/814) meng303 2011-12-06 2012-09-27 11:26:10 by joshie
[Vasp&Me ] [已完结]ZnO块体优化时考虑自旋，但是结果出错信息奇怪，请各位看一下是咋回事？贴出了INCAR (5/632) qzz502 2012-09-25 2012-09-27 10:07:10 by qzz502
[MS] [已完结]纳米氢化物体系如何建模？ (1/255) benzscu 2012-09-25 2012-09-27 09:30:06 by liuyf1110
[MS] [已完结]怎么用得到E-V曲线和漂亮的电荷密度图 (0/408) 416726641 2012-09-27 2012-09-27 09:15:49 by 416726641
[MS] [已完结]急高人指点ms不连网能不能计算？    ( 1 2 ) (10/1228) yushengbest 2012-09-26 2012-09-27 08:25:54 by zhuzhudgyg
[QE(Pwsc ] [已完结]怎么计算和分析电荷转移量    ( 1 2 ) (11/5583) frank_zhan 2012-07-18 2012-09-27 07:25:38 by joshie
[QE(Pwsc ] [已完结]怎样得到HOMO和LUMO轨道，并把它显示出来？    ( 1 2 ) (13/2125) frank_zhan 2012-07-24 2012-09-27 07:11:45 by joshie
[Siesta& ] [已完结]如何固定晶胞形状进行优化 (0/441) yangzhaodi1978 2012-09-27 2012-09-27 01:21:50 by yangzhaodi1978
[Siesta& ] [已完结]siesta中AtomMass中desired mass是怎么定义的？ (4/516) yangxuezhang 2012-09-24 2012-09-26 18:57:45 by yangxuezhang
[Vasp&Me ] [已完结]如何用VASP计算CoO的生成焓还有晶体结构，谢谢！ (2/1605) may-sucess 2012-09-25 2012-09-26 18:31:07 by casjxm
[Vasp&Me ] [已完结]请问 vasp 势能 算法 (0/334) nodding 2012-09-26 2012-09-26 17:44:51 by nodding
[MS] [已完结]MS的软件安装不了 (6/1433) 未来5885 2012-09-25 2012-09-26 15:22:41 by wenmingwmwmw
[Vasp&Me ] [已完结]partial band有什么含义 (0/201) lyylyy1 2012-09-26 2012-09-26 15:16:17 by lyylyy1
[MS] [已完结]观察电荷密度的时候如何增大slice? (1/416) yourne 2012-09-26 2012-09-26 10:27:43 by yourne
[Vasp&Me ] [已完结]紧急求助vasp5.2怎样计算3阶光学极化率？ (0/246) 学员2eZz12 2012-09-26 2012-09-26 10:20:10 by yzzzwei
[MS] [已完结]castep优化收敛问题    ( 1 2 ) (15/815) 菲顶顶 2012-09-19 2012-09-26 09:53:49 by 菲顶顶
[Vasp&Me ] [已完结]请问vasp怎样就算安装完成 (2/684) lzlgcdc 2012-09-12 2012-09-26 09:33:59 by lzlgcdc
[MS] [已完结]聚酰亚胺计算模型？ (4/791) lzn_t 2012-07-24 2012-09-26 09:27:00 by lzn_t
[其他] [已完结]翻译 (1/301) mengchouchou 2012-09-25 2012-09-26 08:51:48 by xiaopowan
[其他] [已完结]请问如何从格林函数求密度矩阵 (0/389) scpchaos 2012-09-26 2012-09-26 02:16:13 by scpchaos
[Vasp&Me ] [已完结]计算YTiO3的能带图，顶上有很大的震荡？why？ (1/367) yayanoba 2012-09-25 2012-09-25 22:32:11 by mousekingadv
[QE(Pwsc ] [已完结]请问QE如何加不同方向的压力 (2/805) oxox6085 2012-09-06 2012-09-25 20:07:19 by gemucai
[Abinit] [已完结]tunnel splitting (1/370) z6242948 2012-09-25 2012-09-25 17:14:31 by mywtfmp3
[Wien2k& ] [已完结]wien2k初始化出现的问题 (3/1156) yh3166 2012-09-25 2012-09-25 16:03:08 by fzx2008
[Vasp&Me ] [已完结][关贴]金属氧化物簇是否需要加氢饱和边界？    ( 1 2 ) (10/2058) cenwanglai 2012-08-17 2012-09-25 15:41:44 by farfaraway08
[MS] [已完结]金属Mn的空间群及原子占位 (1/753) clfgirl 2011-04-19 2012-09-25 15:40:17 by jiaonahappy
[MS] [已完结]MS右键不能旋转    ( 1 2 ) (11/2358) 雪灵 2012-09-05 2012-09-25 14:38:27 by 水晶蚂蚁
[Vasp&Me ] [已完结]如何在vasp中设定离子的价态    ( 1 2 ) (18/5433) gougou531 2011-10-19 2012-09-25 13:17:47 by cr147369
[Vasp&Me ] [已完结]MedeA问题 (7/425) aibude163 2012-09-22 2012-09-25 12:05:33 by aibude163
[MS] [已完结]MS运行问题 (7/689) 菲顶顶 2012-09-12 2012-09-25 11:20:34 by 菲顶顶
[其他] [已完结]彭桓武理论物理论坛 (0/275) 木愚 2012-09-25 2012-09-25 10:22:33 by 木愚
[MS] [已完结]MS计算Gd离子的半径 (1/772) lilanvlinwei 2012-04-02 2012-09-25 10:18:35 by lilanvlinwei
[MS] [已完结]如何用MS建立酸根模型？ (0/706) gaofenglili 2012-09-25 2012-09-25 03:59:38 by gaofenglili
[其他] [已完结]怎么实现由电荷密度求 势能？ (4/650) nodding 2012-09-24 2012-09-24 20:20:11 by nodding
[Wien2k& ] [已完结]wien2k当K点取的比较大时带宽图出不来怎么办？ (2/442) dianmao727 2012-07-29 2012-09-24 19:53:27 by fzx2008
[MS] [已完结]怎么判断禁带中的杂质态是空的还是占有态？ (5/969) chanlv 2012-09-24 2012-09-24 19:04:40 by 飞行鸟
[MS] [已完结]关于利用CASTEP计算遇到的问题 (3/825) 444239852 2012-09-19 2012-09-24 16:46:51 by 444239852
[MS] [已完结]笼型结构，这样的HOMO-LUMO轨道图能看出哪些信息？ (6/1404) aaq2800 2012-09-19 2012-09-24 15:17:30 by aaq2800
[Vasp&Me ] [已完结]请教VASP CI-NBE分析脚本的使用问题 (6/1373) wzbhit 2012-09-21 2012-09-24 14:46:42 by wzbhit
[Vasp&Me ] [已完结]如何实现体系的空穴或者电子掺杂的计算？ (3/3041) 子虚乌有5388 2012-09-23 2012-09-24 13:47:54 by 子虚乌有5388
[其他] [已完结]动力学半径？&热力学半径？ (3/1011) 603942846 2011-11-28 2012-09-24 13:22:26 by franch
[MS] [已完结]MS5.5安装求助 (0/208) maichel 2012-09-24 2012-09-24 11:55:23 by maichel
[MS] [已完结]在MS5.5中，哪个文件夹里能找到O或者是氧气分子的计算模型 (1/322) 凌爱波 2012-09-24 2012-09-24 11:19:45 by langxueyin
[Vasp&Me ] [已完结]GotoBLAS2 安装到text 报错，求高手支援 (0/517) feifei36 2012-09-24 2012-09-24 11:16:04 by feifei36
[资源] [已完结][关贴]帮忙下两篇关于范德华力的文献 (0/255) rainxin2008 2012-09-24 2012-09-24 10:35:28 by rainxin2008
[Vasp&Me ] [已完结]SSH无法登录 (5/545) niuxiaoqi721 2012-09-23 2012-09-24 09:21:16 by niuxiaoqi721
[MS] [已完结]CASTEP在计算是出现问题啦，求大侠帮忙啊。。。    ( 1 2 ) (13/2979) 632280562 2012-03-11 2012-09-24 06:40:16 by nan1026feng
[资源] [已完结]求文献:Visible light-induced degradation of methylene blue on S-doped TiO2 (0/201) cosfrist 2012-09-23 2012-09-23 20:23:25 by cosfrist
[MS] [已完结]aggregate properties (0/227) hwceng0816 2012-09-23 2012-09-23 19:56:38 by hwceng0816
[MS] [已完结]finite temperatures 的解释 (3/439) 浩之轻扬 2012-09-23 2012-09-23 16:33:21 by fzx2008
[MS] [已完结]如何准确快速将原子移动到中心 (2/1205) w76990480 2012-09-23 2012-09-23 14:47:52 by w76990480
[MS] [已完结]硅灰石CaSiO3建模求助 (4/711) pumf 2011-11-23 2012-09-23 13:33:57 by zhangzhikun
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