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[热点] 欢迎采矿、地质、岩土、计算机、人工智能等专业的同学报考 pin8023 2026-03-02 刚刚
[Vasp&Me ] [已完结]请问VASP5.2中如何设置INCAR才可以计算（gamma点的）phonon frequency？    ( 1 2 ) (17/2520) donggaomin 2011-05-28 2012-05-25 12:05:31 by ufo991
[Vasp&Me ] [已完结]关于HSE06计算能带时手写K点的问题 (1/1830) stewart1922 2012-05-23 2012-05-25 10:20:22 by xueht987
[热点前沿 ] [已完结]N2O的基态电子组态 (0/865) apple-hong 2012-05-25 2012-05-25 09:38:27 by apple-hong
[MS] [已完结]求助关于单斜型WO3活性表面的问题 (2/377) leachmond 2012-05-24 2012-05-25 09:27:01 by 吕洁丽霞
[MS] [已完结]相同条件，从50步变成1000步，吸附能不同 (3/345) billly6 2012-05-24 2012-05-25 09:06:24 by billly6
[Vasp&Me ] [已完结]请教用vasp做过渡态的机器配置 (5/811) lgxyz 2012-05-23 2012-05-25 07:33:51 by kjsun
[其他] [已完结]化合物怎么读？Sb2Te2Se (1/659) DDO8809 2012-05-25 2012-05-25 07:14:05 by DDO8809
[MS] [已完结]Blends计算结果差异大 (1/405) 水月笼沙 2012-05-24 2012-05-24 22:19:24 by 水月笼沙
[MS] [已完结]MS软件中的图片能够导入到origin吗？ (4/1255) 学员MQJm92 2012-05-23 2012-05-24 22:15:07 by xueht987
[Vasp&Me ] [已完结]由优化后的POSCAR建模问题 (2/1125) 人生果 2012-05-24 2012-05-24 22:00:44 by xueht987
[MS] [已完结]求助MS中Dmol3模块能计算的数据有哪些？ (3/962) 晶晶（辉县） 2012-05-17 2012-05-24 20:44:26 by 晶晶（辉县）
[其他] [已完结]量子统计积分，求推导 (0/165) okhuiping 2012-05-24 2012-05-24 17:44:23 by okhuiping
[MS] [已完结]MS起初运行时就出错，而且不管运行什么都是，会不会是安装的问题啊？ (6/1535) 604179362 2011-06-21 2012-05-24 12:06:43 by 986663916
[MS] [已完结]求助用MS计算声子谱出错的问题    ( 1 2 ) (15/3066) yujia1983 2012-04-13 2012-05-24 10:19:28 by njuedu007
[MS] [已完结]关于Core level spectroscopy的计算和分析    ( 1 2 ) (12/1882) 张强小虫 2012-04-12 2012-05-24 09:39:47 by huhuanwubian
[Vasp&Me ] [已完结]第一性原理学习 (1/453) cresando 2012-05-23 2012-05-24 09:16:45 by xueht987
[Abinit] [已完结]HCP Ti 的功函数计算 (0/593) hisap-nano 2012-05-24 2012-05-24 06:29:46 by hisap-nano
[MS] [已完结]DMol3 出错 (2/445) baoyuan6969 2011-06-07 2012-05-24 06:21:19 by qi-cheng
[Vasp&Me ] [已完结]VASP计算过渡态的文献 (6/1136) liuqun 2012-05-23 2012-05-24 01:02:46 by xiongb123456
[MS] [已完结]castep 计算中出现问题，求高手帮助！ (0/357) kattygirl 2012-05-23 2012-05-23 21:12:20 by kattygirl
[Vasp&Me ] [已完结]用gk产生k点怎么总是会多几行k点是0的点啊 (0/224) lyylyy1 2012-05-23 2012-05-23 19:44:58 by lyylyy1
[Wien2k& ] [已完结]求lmtart7.04的makefile (0/292) beyondstar 2012-05-23 2012-05-23 18:26:11 by beyondstar
[其他] [已完结]能带宽度和电子平均能量是怎么样的换算关系？ (4/1041) uuv2010 2012-05-22 2012-05-23 14:01:58 by uuv2010
[MS] [已完结]DOS 图 请大侠指教啊！ (3/557) 931938112 2012-05-23 2012-05-23 12:48:43 by shmilylxc
[Wien2k& ] [已完结]case.energy文件中一些数据的含义是什么？ (2/712) 花无刺 2012-05-18 2012-05-23 11:56:30 by fzx2008
[Abinit] [已完结]关于磁性材料的自旋问题！ (2/482) endeavor2 2012-04-19 2012-05-23 08:29:35 by endeavor2
[已完结]castep计算能带 (0/367) yxk8712 2012-05-22 2012-05-22 21:42:16 by yxk8712
[Vasp&Me ] [已完结]六方相Mg2Ni比立方相Mg2Ni好的地方 (1/489) 明月李 2012-05-17 2012-05-22 17:12:05 by yuwenxianglong
[MS] [已完结]求Al-Zn-Mg-Cu-Zr合金的数据库或求计算相图 (3/1641) lucjan428 2012-05-03 2012-05-22 17:09:27 by yuwenxianglong
[MS] [已完结]求问一个空间结构的问题 (0/391) flymice 2012-05-22 2012-05-22 16:24:15 by flymice
[Vasp&Me ] [已完结]NEB 结果分析    ( 1 2 ) (12/1541) egogg 2012-05-15 2012-05-22 14:57:42 by wenyan0517
[MS] [已完结]求问石墨烯在计算吸附的时候是否需要固定原子 (4/845) flymice 2012-04-25 2012-05-22 14:02:11 by flymice
[MS] [已完结]关于原子坐标的问题 (4/775) pariah 2012-05-21 2012-05-22 10:18:08 by pariah
[Vasp&Me ] [已完结]求半导体缺陷能级的计算 (0/775) liyan1132 2012-05-22 2012-05-22 09:59:08 by liyan1132
[MS] [已完结]求Ta2N3的晶格结构参数 (5/830) 2008034021 2012-05-15 2012-05-22 08:42:08 by 2008034021
[Siesta& ] [已完结]关于用ATK模拟graphene nanosheet的Band structure 和 Density of States (0/439) zhangkundt 2012-05-22 2012-05-22 00:29:59 by zhangkundt
[热点前沿 ] [已完结]如何学习dirac point的知识 (0/268) mengfc 2012-05-21 2012-05-21 23:46:39 by mengfc
[MS] [已完结]castep分析出来的能带和态密度图 (4/1439) 谜样渣化君 2012-05-20 2012-05-21 22:57:58 by 谜样渣化君
[MS] [已完结]关于CASTEP的一些问题 (0/1436) fengshiquan 2012-05-21 2012-05-21 21:28:06 by fengshiquan
[Siesta& ] [已完结]siesta输入文件中 ， 打网格的具体的物理含义是什么，或者目的是什么，越具体越好 (6/1586) lu_wei07 2012-04-16 2012-05-21 19:59:44 by wyding
[Vasp&Me ] [已完结]nebconverge.pl应该产生什么文件 (1/803) yk2425 2012-05-21 2012-05-21 17:03:42 by wenyan0517
[Siesta& ] [已完结][关贴]求关于计算输运性质的WORD版毕业论文 (5/1233) fan159 2012-02-06 2012-05-21 17:03:11 by wyding
[MS] [已完结]求使用关键字rattle限制水分子模型的具体步骤，急需啊！！ (2/259) 量化新手 2012-05-15 2012-05-21 17:02:13 by 量化新手
[QE(Pwsc ] [已完结]Electric dielectri tensor 和 折射率的关系 (2/554) pariah 2012-05-18 2012-05-21 16:56:17 by 贺仪
[MS] [已完结]Fe3C中几个面的表面能排序 (5/878) gy850501 2012-04-02 2012-05-21 15:36:46 by njut
[MS] [已完结]苯在MFI分子筛上建模的问题，急急急急！！ (2/366) 姜奕jy 2012-05-21 2012-05-21 15:20:31 by 姜奕jy
[MS] [已完结]声子谱远程计算 (0/483) janet2012222 2012-05-21 2012-05-21 10:51:32 by janet2012222
[MS] [已完结]如何用MS 计算轨道的杂化？ (5/1232) nnwang 2012-05-08 2012-05-21 10:33:34 by iamikaruk
[MS] [已完结]寻高手下Bi(NO3)3和Na2SiO3的cif文件 (2/562) youzhiren 2012-05-15 2012-05-21 10:29:51 by youzhiren
[Vasp&Me ] [已完结]关于Hubbard U的计算 (0/1824) lizeqian 2012-05-21 2012-05-21 10:28:14 by lizeqian
[MS] [已完结]用MS指标化一个粉晶图，想在文章中发表，怎么说明版权问题？ (5/781) toya 2012-05-17 2012-05-21 10:13:54 by may_gloomy
[Vasp&Me ] [已完结]LORBIT = 12在什么时候加 (3/1920) liuqun 2012-05-18 2012-05-21 09:02:22 by shilonglee
[其他] [已完结]xcysden-1.5.53.tar.gz安装问题求助 (5/1559) techfan 2012-05-19 2012-05-20 16:36:44 by fzx2008
[MS] [已完结]氧化铜和氧化亚铜的掺杂 (0/831) 502046783 2012-05-20 2012-05-20 15:41:57 by 502046783
[Siesta& ] [已完结]x (0/197) tanxjezh 2012-05-20 2012-05-20 14:52:54 by tanxjezh
[MS] [已完结]关于A15型材料如何建立超晶胞以及掺杂的问题？ (0/855) gouziguai945 2012-05-20 2012-05-20 09:10:18 by gouziguai945
[Vasp&Me ] [已完结]考虑自旋的BN sheet 的能带计算 (5/1346) youzhizhe 2011-04-22 2012-05-20 07:23:56 by liangpei
[MS] [已完结]请教用MS建纳米线的一个具体操作问题 (7/1722) xiongxiong5712 2011-10-02 2012-05-20 06:58:53 by feixue163
[其他] [已完结]小弟求助量子化学题目，恳请各位大虾出手帮忙啊，小弟万分感谢啊！ (0/235) wang0912302 2012-05-20 2012-05-20 00:00:19 by wang0912302
[QE(Pwsc ] [已完结]求助关于PWscf赝势的选择 (7/2267) just_play 2012-04-01 2012-05-19 22:53:39 by tangosnow
[Vasp&Me ] [已完结]求助VASP结果画PDOS (2/527) jixiao0526 2012-05-18 2012-05-19 22:19:59 by jixiao0526
[QE(Pwsc ] [已完结]电荷密度    ( 1 2 ) (15/2341) ling0ling 2012-04-08 2012-05-19 22:06:53 by hanyanli0475
[Vasp&Me ] [已完结]VASP安装最后出现问题 (2/493) bill686433 2012-05-18 2012-05-19 21:36:40 by bill686433
[MS] [已完结]求助：麻烦哪位高手指导建一个氮化铜的晶格模型。。。我计算总是fail    ( 1 2 ) (13/1268) yizhimantou 2012-05-18 2012-05-19 21:24:36 by yizhimantou
[Vasp&Me ] [已完结]GW计算的错误提示【问题已解决】 (4/1176) ApolloYang 2012-03-21 2012-05-19 15:58:05 by ApolloYang
[MS] [已完结]castep算出来的结果最后一步的能量是哪一个？急！ (9/2084) 谜样渣化君 2012-05-16 2012-05-19 10:31:48 by k_now
[Wien2k& ] [已完结][关贴]请教xcrysden的安装    ( 1 2 ) (10/2322) liuxiaocunde 2011-12-01 2012-05-18 22:06:00 by fzx2008
[MS] [已完结]MS 氢键 (0/333) anlen0615 2012-05-18 2012-05-18 22:00:56 by anlen0615
[Siesta& ] [已完结]求ATK12.2版2012年5月15日上海超算中心培训材料 (0/337) 木愚 2012-05-18 2012-05-18 19:31:37 by 木愚
[Wien2k& ] [已完结]LDA+U (6/1842) 学至老 2011-06-10 2012-05-18 17:11:52 by liuxiaocunde
[Vasp&Me ] [已完结]vaspkit能在集群下运行吗？ (2/797) cos60 2012-05-18 2012-05-18 16:12:28 by guodonglin
[MS] [已完结]请高手看一下，这样的配置为什么不能运行MS5.0    ( 1 2 ) (13/1141) ping888 2012-05-16 2012-05-18 15:41:54 by lbambool
[MS] [已完结]Dmol3提交任务无错误提示，但服务器终端不执行实质计算 (0/309) zxy964777869 2012-05-18 2012-05-18 15:31:40 by zxy964777869
[Vasp&Me ] [已完结]怎么画某一态的电荷密度 (2/387) lyylyy1 2012-05-17 2012-05-18 15:14:24 by lyylyy1
[Vasp&Me ] [已完结]求能使VASP输出文件中的能带和电荷密度转化到图形的软件 (3/1002) lijuanshu 2012-05-17 2012-05-18 11:03:29 by liu108
[其他] [已完结]NBO分析出错 (0/492) lion0528 2012-05-18 2012-05-18 09:50:46 by lion0528
[MS] [已完结]castep计算单点能的几何优化问题    ( 1 2 ) (12/3574) zhuzhudgyg 2012-04-21 2012-05-18 09:16:27 by zhuzhudgyg
[Vasp&Me ] [已完结]MedeA如何多节点并行计算 (4/1277) juchen 2011-11-05 2012-05-18 05:14:31 by aibude163
[MS] [已完结]高手帮忙看看这张图能够得到什么信息 (5/688) 学员MQJm92 2012-05-16 2012-05-17 22:38:18 by liu108
[Vasp&Me ] [已完结]external pressure 不等于 0？ (2/1232) dyc_2008 2012-05-17 2012-05-17 21:46:07 by dxcharlary
[Vasp&Me ] [已完结]用murn拟合状态方程，不同的K点密度，得出的体积V不同？ (1/468) dyc_2008 2012-05-17 2012-05-17 20:49:03 by dxf_dxf_dxf
[MS] [已完结]关于集群计算 (0/984) janet2012222 2012-05-17 2012-05-17 20:05:52 by janet2012222
[Vasp&Me ] [已完结]过渡金属掺杂的光学性质是否需要开自旋 (0/202) lascqy 2012-05-17 2012-05-17 17:27:29 by lascqy
[MS] [已完结]Dmol中进行TS optimization如何选择频率 (2/756) cshcgy 2012-04-18 2012-05-17 15:58:59 by 落雨辰砂
[MS] [已完结]求可用于MS输入文件的 2H晶系的MoS2，WS2输入文件 (1/688) jiewei 2012-05-17 2012-05-17 15:17:25 by fzx2008
[MS] [已完结]castep 关于截断能 (1/914) 谜样渣化君 2012-05-17 2012-05-17 15:07:54 by 谜样渣化君
[Wien2k& ] [已完结]SCF出错 (1/561) liyanliyan 2012-04-28 2012-05-17 14:21:28 by yh3166
[MS] [已完结]大家有做淬火的没？ (5/912) dq20081935 2012-05-15 2012-05-17 12:58:13 by dq20081935
[Vasp&Me ] [已完结]晶体结构参数（晶格常数和原子位置参数）的优化，具有多个自由度 (0/377) superstat54 2012-05-17 2012-05-17 11:52:58 by superstat54
[MS] [已完结]对掺杂的石墨进行结构优化，计算失败了。。 (0/489) qi-cheng 2012-05-17 2012-05-17 11:24:35 by qi-cheng
[MS] [已完结]分子动力学计算 (4/1154) shui449 2012-05-16 2012-05-17 10:27:42 by shui449
[热点前沿 ] [已完结]===求助 关于如何用金属修饰（掺杂）石墨烯实验方面的文章=== (3/890) bird007 2012-05-16 2012-05-17 09:08:06 by bird007
[MS] [已完结]请问Mg2和Zn1的点阵位置是怎样的 ，他们两个为什么会有相同的参数，sof又是什么意思 (6/949) juyang1989 2012-05-16 2012-05-16 18:58:33 by juyang1989
[MS] [已完结]急求MS4.4版本！ (2/301) zhuzhudgyg 2012-05-16 2012-05-16 18:07:25 by zhuzhudgyg
[MS] [已完结][关贴]一种物体的?园菸露仁嵌ㄖ德穑� (2/356) 学员MQJm92 2012-05-16 2012-05-16 17:15:12 by liu108
[MS] [已完结]现在正在用MS4.4 想换成5.0或者5.5 (8/1584) leachmond 2011-11-20 2012-05-16 16:12:47 by zhuzhudgyg
[MS] [已完结]DMol3优化参杂石墨烯后，构型不变，求解 (6/1592) ywb2254 2012-05-07 2012-05-16 15:27:11 by fffyyy123
[Siesta& ] [已完结]请问如何测试贋势 (0/228) xiongxiong5712 2012-05-16 2012-05-16 15:17:08 by xiongxiong5712
[Vasp&Me ] [已完结]VESTA画电荷密度图问题求助    ( 1 2 ) (13/4422) gaods101@163 2011-05-01 2012-05-16 08:16:17 by 贺仪
[Vasp&Me ] [已完结]怎么得到B2相的晶格参数 (2/679) wangla 2012-05-15 2012-05-16 06:39:37 by condensed
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