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[热点] 售SCI-T0P文章,我:8O.5.5.1.O.54,科目齐全,可+急 ELBZ6WwEaRj6 2026-11-06 刚刚
[Vasp&Me ] [已完结]计算态密度时有的原子没有态密度 (0/716) pevil 2012-07-18 2012-07-18 09:08:13 by pevil
[MS] [已完结]求助CASTEP绘制电荷密度图 (3/1829) 谷子超 2012-07-17 2012-07-18 08:21:56 by 谷子超
[Siesta& ] [已完结]急求,siesta的赝势文件 (2/653) maomao-666 2012-05-23 2012-07-17 20:16:51 by maomao-666
[Vasp&Me ] [已完结]上手练习中的LDOS图怎么画 (5/2747) yk2425 2011-09-21 2012-07-17 20:05:23 by 578513439
[Vasp&Me ] [已完结]vasp计算结果中怎么查看bands带隙和磁矩? (0/3512) niuxiaoqi721 2012-07-17 2012-07-17 15:52:54 by niuxiaoqi721
[其他] [已完结]crystal09 DFT杂化交流求助 (1/691) qiqi2926 2012-06-05 2012-07-17 11:17:58 by ice_rain
[MS] [已完结]纳米线建模的一点儿问题 (4/1090) 迷路的游侠 2012-07-16 2012-07-17 10:54:50 by 迷路的游侠
[MS] [已完结]AgGaS2结构优化问题(自学入门级) (0/408) lyyzhangcong 2012-07-17 2012-07-17 10:12:25 by lyyzhangcong
[其他] [已完结]求大家给推荐几本用第一性原理计算热力学的相关书籍 (2/819) zggt 2012-07-10 2012-07-17 07:02:12 by hwceng0816
[Siesta& ] [已完结]siesta处理出错急求 (1/582) maomao-666 2012-07-14 2012-07-16 20:16:28 by maomao-666
[MS] [已完结]菜鸟求助:ms建立完晶体模型后怎么添加原子? (5/1303) Dora_璃 2012-07-16 2012-07-16 11:41:28 by Dora_璃
[MS] [已完结]求问一个smearing的设置问题 (7/1382) flymice 2012-07-14 2012-07-16 11:15:51 by 迷茫的鱼
[热点前沿 ] [已完结]Computational Materials Science,技术检查结果 (3/1071) yy08 2012-07-14 2012-07-16 10:19:12 by Wuhe
[其他] [已完结]请教一个关于基函数的问题 (5/770) liuhuisfp 2012-07-14 2012-07-16 09:20:00 by liuhuisfp
[其他] [已完结]请问各位这个图是什么软件做的 (7/1158) hellrose 2012-07-12 2012-07-15 16:14:19 by xiu21607891
[Vasp&Me ] [已完结]纳米线截面大小选取 (1/480) forestwolf9291 2012-07-14 2012-07-15 11:52:40 by forestwolf9291
[MS] [已完结]如何用MS画固定切面的电荷密度分布图 (2/2620) xx4751 2012-07-05 2012-07-15 11:41:52 by redskywei
[MS] [已完结]有谁用DMol做过石墨烯空位方面的计算?请教一个关于收敛的问题。 (0/347) seuzzj 2012-07-14 2012-07-14 22:35:09 by seuzzj
[MS] [已完结]入门级,再次请教高手    ( 1 2 ) (11/2141) 一片儿陶客 2012-07-11 2012-07-14 20:40:08 by cosfrist
[MS] [已完结]关于文献中的一点疑问 (0/503) hwceng0816 2012-07-14 2012-07-14 17:43:07 by hwceng0816
[MS] [已完结]大家帮忙看一下,CASTEP 计算的 金红石TiO2    ( 1 2 ) (19/2637) 飘在空中的雨 2011-08-18 2012-07-14 15:02:58 by cosfrist
[其他] [已完结]请教如何改变晶体坐标取向? (0/484) jghe 2012-07-14 2012-07-14 02:59:35 by jghe
[MS] [已完结]第一性原理计算范畴 (0/508) hwceng0816 2012-07-13 2012-07-13 21:22:07 by hwceng0816
[Vasp&Me ] [已完结][关贴]vasp 安装问题 (0/477) gyldmy 2012-07-13 2012-07-13 21:08:43 by gyldmy
[MS] [已完结]计算出错 (0/299) shui449 2012-07-13 2012-07-13 17:05:24 by shui449
[MS] [已完结]请教怎么用MS做出SnO2纳米管?或者哪位大神能给个SnO2纳米管的POSCAR? (2/436) lhxxuevasp 2012-07-13 2012-07-13 16:47:52 by lhxxuevasp
[其他] [已完结]求文献~~有链接 (0/269) WDD880227 2012-07-13 2012-07-13 15:04:07 by WDD880227
[MS] [已完结]菜鸟求助~~MS安装的时候出现了这个问题。。有木有大神帮忙解决一下吖~ (0/298) xuweibin 2012-07-13 2012-07-13 14:15:48 by xuweibin
[Vasp&Me ] [已完结]请问VASP5.2的源程序里,关于自洽计算部分的主要源程序有哪些? (1/435) 学员dcmbNi 2012-07-12 2012-07-13 10:17:09 by liuchangzzw
[MS] [已完结]用MS优化完体相吸附原子后的表面能怎么计算啊??? (0/830) 吕洁丽霞 2012-07-13 2012-07-13 08:43:49 by 吕洁丽霞
[MS] [已完结]原子的顺序怎么显示? (2/534) 蔡锋同学 2012-07-12 2012-07-12 21:05:31 by 蔡锋同学
[Vasp&Me ] [已完结]修改RWIGS 维格纳半径之后,差分电荷密度会不会变化 (4/1908) pevil 2012-07-11 2012-07-12 16:20:37 by orbital
[其他] [已完结]求 达人 提供一下 化学键的结合能表!!!! (0/1014) jichenbest 2012-07-12 2012-07-12 15:34:40 by jichenbest
[Siesta& ] [已完结]siesta 安装出错 (3/1413) lu_wei07 2012-07-09 2012-07-12 11:45:09 by lu_wei07
[MS] [已完结]MS 差分密度计算 弹出对话框 (0/323) lxhlxh 2012-07-12 2012-07-12 11:43:12 by lxhlxh
[Vasp&Me ] [已完结]带电体系的弛豫计算: 难收敛问题 (9/2809) umklapp 2012-06-26 2012-07-12 10:57:29 by umklapp
[Vasp&Me ] [已完结]我的差分电荷密度正常吗?能不能给个提示。谢谢啦!    ( 1 2 ) (19/2306) c03185 2012-06-27 2012-07-12 10:12:31 by hwceng0816
[Vasp&Me ] [已完结]vasp 集群并行出错 (7/1992) lightgjx 2012-07-08 2012-07-12 08:21:10 by lightgjx
[Siesta& ] [已完结]怎么读取Siesta输出的Hamiltonian and overlap矩阵(*.HSX文件)?    ( 1 2 ) (16/2628) tsh8167 2012-05-04 2012-07-11 19:29:35 by tsh8167
[MS] [已完结]求助:CASTEP算TiO2的bandstructure (1/503) cosfrist 2012-07-11 2012-07-11 17:15:41 by cosfrist
[MS] [已完结]请教MS、高斯、Vasp能不能做非催化反应的气固反应研究 (0/559) ggee 2012-07-11 2012-07-11 16:43:58 by ggee
[MS] [已完结]MS初学者请教MS基础参数设置问题 (6/2369) qj1989630 2012-06-28 2012-07-11 16:13:59 by qj1989630
[MS] [已完结]我的MS 5.5 出问题了 请教高手 (7/1187) 一片儿陶客 2012-07-10 2012-07-11 14:14:15 by 一片儿陶客
[MS] [已完结]请问如何在MS中设置fe原子的未配对电子为5?? (5/1627) zrm000 2012-06-11 2012-07-11 12:11:59 by fegg7502
[Vasp&Me ] [已完结]谁能给我个libgoto.so文件,谢谢 (评阅-2) (2/456) aylixmut 2012-07-09 2012-07-10 21:16:55 by aylixmut
[MS] [已完结]MS5.0安装,licensing error的问题 (2/931) wangly 2012-05-25 2012-07-10 17:54:03 by lzhixiong
[Vasp&Me ] [已完结]提交作业问题 (1/671) xiongb123456 2012-07-10 2012-07-10 14:37:52 by likai0106
[MS] [已完结]求助了!!!运行出现错误!!!!这不可能啊······ (2/439) shshshuang 2011-09-13 2012-07-10 12:56:38 by 水晶蚂蚁
[MS] [已完结]求个2万的做模拟计算的电脑配置    ( 1 2 ) (11/3411) wzg33 2011-11-08 2012-07-10 11:32:04 by andy_zhao
[Vasp&Me ] [已完结]光学性质中的能量 (0/270) wswangs 2012-07-10 2012-07-10 11:25:15 by wswangs
[Vasp&Me ] [已完结]Ubuntu下p4vasp 安装好了没菜单栏,python2.6-dev装不上 (2/1011) ted1277 2012-07-09 2012-07-10 11:25:00 by ted1277
[MS] [已完结]请教如何模拟STM的晶胞(实验测得STM图像) (0/579) proton00 2012-07-10 2012-07-10 10:38:24 by fineren
[MS] [已完结]采用MS进行指标化结果 (0/347) wuchengyou6097 2012-07-10 2012-07-10 09:50:08 by wuchengyou6097
[Vasp&Me ] [已完结]怎么分析表面能带图哪些带是surface state (3/916) lyylyy1 2012-05-20 2012-07-10 09:44:28 by lyylyy1
[Vasp&Me ] [已完结]看到有人计算磁性材料时,设置参数如下,不知道有必要没有? (1/1477) niuxiaoqi721 2012-07-09 2012-07-10 09:43:59 by dhc198611
[Siesta& ] [已完结]atk 12.2.1 安装出问题 (3/1054) 木愚 2012-06-29 2012-07-10 09:42:31 by fyuewen
[Siesta& ] [已完结]fcc金电极初始结构问题 (0/593) 天地逍遥 2012-07-10 2012-07-10 07:50:53 by 天地逍遥
[Vasp&Me ] [已完结]态密度计算 vasp 4.6 计算Zn原子的PDOS 关于Zn(3d104s2)的4p对价带的贡献 (4/1982) ares119 2012-07-03 2012-07-10 07:01:36 by umklapp
[QE(Pwsc ] [已完结]pwscf 拉曼光谱计算只能用LDA的PZ    ( 1 2 ) (10/2952) minmin_0082003 2012-03-01 2012-07-10 01:46:08 by tangosnow
[Siesta& ] [已完结]lammps生成结构以及siesta参数设置问题 (0/1025) 天地逍遥 2012-07-09 2012-07-09 23:41:36 by 天地逍遥
[Siesta& ] [已完结]transiesta 计算错误    ( 1 2 ) (15/4299) guohuazhon 2011-08-21 2012-07-09 21:21:56 by 天地逍遥
[其他] [已完结]请教 (0/337) 智翠梅 2012-07-09 2012-07-09 17:00:31 by 智翠梅
[MS] [已完结]wo3第一性原理计算中K点的取值个数 (0/785) 吕洁丽霞 2012-07-09 2012-07-09 16:02:51 by 吕洁丽霞
[Vasp&Me ] [已完结]vasp输出文件OSZICAR中的mag是什么意思 (4/4825) xiaoluoj 2012-07-07 2012-07-09 13:08:03 by umklapp
[QE(Pwsc ] [已完结]用自己生成的赝势算能带效果很好,算声子却一团糟    ( 1 2 ) (11/2656) gemucai 2012-04-07 2012-07-09 11:12:06 by souledge
[QE(Pwsc ] [已完结]求助Quantum-ESPRESSO5.0 安装问题 (2/1675) 花无刺 2012-07-08 2012-07-09 10:17:20 by 花无刺
[Siesta& ] [专家] [已完结][关贴]用MPIF90编译后的Siesta并行出错,串行没事…… (1/2371) souledge 2012-07-09 2012-07-09 01:09:54 by souledge
[Vasp&Me ] [已完结]用Phonon计算fcc声子谱不能选择[110]方向? (4/1962) 舞昂琦VoVo 2012-07-07 2012-07-08 12:19:34 by souledge
[MS] [已完结]求两篇英文文章 (0/398) 凌爱波 2012-07-08 2012-07-08 11:00:55 by 凌爱波
[MS] [已完结]求助金属单晶重构表面的画法 (4/975) wzffighting 2012-02-26 2012-07-08 06:29:01 by wzffighting
[MS] [已完结]关于 Materials-studio安装不成功 (1/789) panlong0229 2012-07-03 2012-07-07 17:24:40 by 水晶蚂蚁
[QE(Pwsc ] [已完结]TiO2优化 (3/1124) yanglina062 2012-07-06 2012-07-07 14:47:23 by frank_zhan
[Vasp&Me ] [已完结]吸附能为负值应该如何解释? (6/8555) gfunction 2012-07-06 2012-07-07 14:24:11 by uuv2010
[MS] [已完结]不同温度Solubility parameter一样? (0/355) 水月笼沙 2012-07-07 2012-07-07 13:47:41 by 水月笼沙
[QE(Pwsc ] [已完结]pwscf 差分电荷密度 (4/1683) weixp2008 2012-05-06 2012-07-07 12:40:30 by frank_zhan
[Vasp&Me ] [已完结]idos (5/687) liuqun 2012-07-06 2012-07-07 10:26:14 by lbing9002
[Vasp&Me ] [已完结]用vasp计算的时候,输出文件怎么会出现下面这个文件? (0/362) fy-dream 2012-07-06 2012-07-06 17:19:56 by fy-dream
[MS] [已完结]用CASTEP做过磁性计算的虫友请看过来!!! (0/684) 尚武精神 2012-07-06 2012-07-06 17:01:42 by 尚武精神
[Vasp&Me ] [已完结]四方相 铁电极化 berry phase (2/410) tuhaidan 2012-07-03 2012-07-06 03:57:07 by umklapp
[Vasp&Me ] [已完结]四方相 结构优化 ISIF? (8/1162) tuhaidan 2012-07-03 2012-07-05 19:33:32 by mousekingadv
[Vasp&Me ] [已完结]装ATLAS的时候报错,谁知道怎么解决? (0/800) whb06370283 2012-07-05 2012-07-05 19:26:44 by whb06370283
[MS] [已完结]电子各个占据态的轨道几率密度 (0/1059) wzffighting 2012-07-05 2012-07-05 18:27:36 by wzffighting
[MS] [已完结][关贴]晶胞优化问题!!急 (6/2430) mxl10000 2012-07-03 2012-07-05 13:57:05 by mxl10000
[MS] [已完结][关贴]用ms建模,lammps计算,compass力场怎么处理? (0/1306) xdr 2012-07-05 2012-07-05 13:20:35 by xdr
[Vasp&Me ] [已完结]求助VASP SCF出错 (0/1143) feier~ 2012-07-05 2012-07-05 09:00:05 by feier~
[Abinit] [已完结]用vasp+phonopy计算声子能带,请教如何设置声子能带数? (1/1105) yayanoba 2012-07-03 2012-07-04 18:30:08 by souledge
[MS] [已完结]请好心人帮忙看看这类分子用ms该怎样画 (2/465) gonglijing 2012-06-30 2012-07-04 14:55:54 by gonglijing
[Vasp&Me ] [已完结]在用Vasp计算时,遇到的问题 (8/3025) fy-dream 2012-07-02 2012-07-04 09:51:51 by fys131415
[QE(Pwsc ] [已完结]求一个pwscf软件包 (9/1597) fyh987 2012-06-20 2012-07-04 08:44:23 by hanyanli0475
[MS] [已完结]MD计算完之后***.his文件不能播放 (1/292) gyldmy 2011-10-07 2012-07-04 06:39:52 by wangqunqun33
[QE(Pwsc ] [已完结]计算NMR中出现的问题 (3/1484) tangosnow 2012-06-12 2012-07-04 04:58:23 by tangosnow
[Vasp&Me ] [已完结]vasp 计算 DOS 设置RWIGS ? (4/2621) fangyongxinxi 2012-05-20 2012-07-03 19:47:29 by mousekingadv
[Vasp&Me ] [已完结]vasp能带计算,DOS计算 (3/1721) xiehui0608 2012-03-08 2012-07-03 16:53:19 by mousekingadv
[其他] [已完结]金属铱的电子平均自由程是多少? (4/2256) mutou3807 2012-06-21 2012-07-03 16:18:37 by 0470115
[Vasp&Me ] [已完结]VASP:原子中没有的轨道为什么出现在DOS里面 (7/2101) fangyongxinxi 2012-05-25 2012-07-03 16:07:32 by lbing9002
[MS] [已完结]MS中CASTEP计算关于spin_polarized的设置问题 (1/2242) 建军 2012-07-02 2012-07-03 15:58:28 by 建军
[热点前沿 ] [已完结]ATK的应用 (0/514) jingfenzhao 2012-07-03 2012-07-03 15:41:36 by jingfenzhao
[Vasp&Me ] [已完结]用VASP做体内间隙掺杂!!求助 (0/546) mxl10000 2012-07-03 2012-07-03 12:10:26 by mxl10000
[Vasp&Me ] [已完结]计算空位石墨烯得到的DOS与文献不符 (8/1789) 梦里花 2012-07-01 2012-07-03 11:28:43 by 梦里花
[热点前沿 ] [已完结]关于能带跃迁图 (7/2530) 444239852 2012-06-24 2012-07-03 08:09:50 by 444239852
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