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[热点] 售SCI一区T0P文章,我:8.O55.1.O.54,科目全,可十急 4pRyVGCVerAA 2026-09-20 刚刚
[MS] 【求助】如何建界面模型使得匹配度较高? (4/1425) dujy_2009 2010-09-24 2014-07-21 07:17:34 by 1024247900
[Vasp&Me ] [已完结]进行VASP计算,怎么运行侯老师例子里面的脚本啊,一运行就出错!! (3/1532) linda19918 2014-04-06 2014-07-21 06:52:19 by 不做伸手党
[MS] [已完结]求助 什么是界面粘结能? (0/2026) hljsww 2014-07-21 2014-07-21 03:33:19 by hljsww
[MS] [已完结]用MS做过渡态搜索的问题 (1/1446) 伊点若天 2014-07-20 2014-07-20 19:35:51 by 卡开发发
[Vasp&Me ] [已完结]VASP的源代码是公开的吗?还有其他可以读懂的程序吗?    ( 1 2 ) (1ST强帖+2)(12/5123) xinqing98 2011-09-29 2014-07-20 17:08:21 by magicmonk
[资源] [已完结]求S单质的POSCAR文件 (3/918) Alice_0309 2014-07-14 2014-07-20 16:18:28 by zuocuiping
[Vasp&Me ] [已完结]求助关于VASP的问题 (4/857) cczjkd 2014-07-19 2014-07-20 15:58:44 by hs0218
[MS] 关于锂离子的快离子导体的电导率的计算 (2/706) xxxxxxxfc 2014-07-17 2014-07-20 09:37:34 by 一粟人生
[QE(Pwsc ] [已完结]quantum-espresso(原先叫pwscf)安装问题 (8/2591) 317781010 2014-05-18 2014-07-20 07:37:05 by 哈哈猪2
[MS] [已完结]CASTAP run 提示这个错误该咋办 (3/523) aylixmut 2014-07-19 2014-07-19 17:36:56 by aylixmut
[Vasp&Me ] [已完结]VASP 5.3安装出现问题,求助 (8/2446) cmtang8351 2013-07-24 2014-07-19 17:12:33 by c_羿
[MS] [已完结]castep计算声子谱振动模式不可以用vibrational analysis 可视化表示出来? (0/1794) skywyy2011 2014-07-19 2014-07-19 16:37:54 by skywyy2011
[Vasp&Me ] [已完结]编辑给的审稿意见,怎么解答啊~~谢谢亲们~~ (6/2199) 1051358187 2014-07-17 2014-07-18 20:48:02 by 1051358187
[Vasp&Me ] [已完结]求助铁磁、反铁磁耦合的问题 (1/633) swuhaizhilan 2014-07-18 2014-07-18 16:46:06 by swuhaizhilan
[Vasp&Me ] [已完结]静态计算收敛,能带计算不收敛 (3/2074) xiewenze 2014-05-19 2014-07-18 11:36:50 by xiewenze
[其他] [已完结]怎么将下面的结构数据转换成a,b,c,α,β,γ加分数坐标的格式呢? (2/698) zzjust 2014-07-15 2014-07-18 11:03:50 by zzjust
[Vasp&Me ] [已完结]计算Ni2Si体性质的时候出现如下问题,The distance between some ions is very small (8/2427) lsllx 2014-07-16 2014-07-18 10:19:20 by lsllx
[其他] gaussian win版本内存调用问题 (1/604) sunrongwei 2014-07-18 2014-07-18 10:18:25 by sunrongwei
[QE(Pwsc ] pwscf 如何计算MoS2的能带呀各位? (4/1258) 吉光片羽123 2014-03-23 2014-07-18 05:25:53 by 吉光片羽123
[其他] [已完结]铁磁性设置 (2/1016) 催化剂小常 2014-07-17 2014-07-17 23:52:33 by 卡开发发
[Vasp&Me ] [已完结]晶格常数的优化 (2/2657) guobinwang 2014-07-14 2014-07-17 20:56:49 by losenq
[MS] [已完结]materials-studio软件求助    ( 1 2 ) (10/1237) zhufayan 2014-07-10 2014-07-17 17:40:46 by ljw4010
[MS] 【求助】MS如何计算PDOS,为什么我算出来的没法显示出来 (2/1869) soulhunter 2014-07-14 2014-07-17 17:39:47 by ljw4010
[MS] [已完结]求大神指教MS如何模拟晶型转变。。。 (0/643) weibin891 2014-07-17 2014-07-17 17:03:08 by weibin891
[其他] 求教个概念!弹性模量C'有什么物理含义? (0/1724) tenhou 2014-07-17 2014-07-17 16:39:24 by tenhou
[Vasp&Me ] [已完结]求助Wulff Construction 的作图 (0/2258) chinamanner1 2014-07-17 2014-07-17 15:39:10 by chinamanner1
[Abinit] [已完结]为什么我算的绝缘体费米能级处态密度不为0 (5/3199) Jcever 2014-07-14 2014-07-17 15:34:28 by 利ley
[Vasp&Me ] [已完结]gk.f 的输入文件syml如何准备 (6/3155) wangjiang12 2014-04-29 2014-07-17 14:50:20 by 对马拉二胡
[Vasp&Me ] [已完结]Phonopy的安装 (4/1943) lguanl 2014-07-12 2014-07-17 13:48:21 by chuanghua304
[MS] 求教,B2相,B1相,B19相是什么意思?标示代表的意义是? (0/2420) 跑江湖的 2014-07-17 2014-07-17 11:42:18 by 跑江湖的
[MS] [已完结]莫来石的icsd卡片 找到了,却建不了莫来石,因原子坐标一样,这个问题怎么解决? (0/350) qingtianxue 2014-07-17 2014-07-17 10:43:23 by qingtianxue
[Vasp&Me ] [已完结]Total energy 和 Gibbs free energy的关系    ( 1 2 ) (11/4475) 沉默言慧 2014-07-15 2014-07-17 10:28:40 by sunrongwei
[Wien2k& ] [已完结]求教 wien2k能不能进行布局分析呢 (1/597) 绿幽灵1304 2014-07-16 2014-07-17 01:27:02 by KalaShayminS
[MS] [已完结]光学带隙与禁带宽度 (5/4726) shixiuyang 2014-07-15 2014-07-17 01:21:36 by KalaShayminS
[Vasp&Me ] [已完结]VESTA画电荷密度图的时候,只能画一个原包内的吗? (1/1283) foolcatwy 2014-07-15 2014-07-16 14:56:14 by yyyu200
[MS] [已完结]求各位帮忙分析一下这个能带图 (3/877) 隔壁小马 2014-07-13 2014-07-16 12:51:22 by 倔强的坚果墙
[Vasp&Me ] [已完结]求教LCALCPOL计算极化的结果怎么处理的,多出来一行 (4/1601) jk射手座 2014-06-30 2014-07-16 11:29:08 by jk射手座
[MS] [已完结]请问大神,material studio 怎么出这种电荷云图,tecplot能不能导进去出图? (7/2169) cangture 2014-04-28 2014-07-16 08:02:00 by kaola123555
[Vasp&Me ] [已完结]vasp ge 能带计算 无禁带    ( 1 2 ) (15/2460) refors 2014-05-06 2014-07-16 07:18:44 by refors
[Vasp&Me ] [已完结]dos图 band图 (7/2694) xj20120828 2014-01-15 2014-07-16 07:05:04 by xj20120828
[Vasp&Me ] [已完结]求助VSAP中dumping constant 怎么算? (0/208) lifeycc 2014-07-16 2014-07-16 05:39:51 by lifeycc
[其他] [已完结]求助,缺陷载流子浓度计算公式? (0/711) 韩D小希 2014-07-15 2014-07-15 21:51:11 by 韩D小希
[Vasp&Me ] [已完结]VASP 5.2 安装 (0/362) gwlsw890118 2014-07-15 2014-07-15 21:26:48 by gwlsw890118
[MS] 界面模型的选择?    ( 1 2 ) (13/2646) ym23 2014-06-17 2014-07-15 19:03:01 by xiaomuc3011
[Vasp&Me ] [已完结]Gamma点处出现比较大的虚频说明什么 (3/2014) wangjiang12 2014-06-10 2014-07-15 11:11:05 by tinyw
[QE(Pwsc ] [已完结]xcrysden安装启动出线语法问题 (0/437) 茶味果冻 2014-07-15 2014-07-15 10:45:54 by 茶味果冻
[Vasp&Me ] [已完结]vasp MAGMOM读取错误问题(已解决) (4/4973) zhang668 2012-07-12 2014-07-15 10:44:52 by jpsungengjie
[MS] [已完结]materials studio 能不能快速标记多个原子间距离 (1/2507) 朱雪刚521 2014-06-10 2014-07-15 01:50:11 by cenwanglai
[MS] [已完结][关贴]materials studio 选中其中多个分子距离如何同时变大变小 (2/1164) 朱雪刚521 2014-05-28 2014-07-15 01:49:31 by cenwanglai
[Vasp&Me ] [已完结]单层二硫化钼得到非直接带隙    ( 1 2 3 ) (26/6374) 白小纸bql 2014-07-03 2014-07-14 23:30:10 by 白小纸bql
[Vasp&Me ] [已完结]关于POTCAR势函数选取问题 (0/1336) 白小纸bql 2014-07-14 2014-07-14 23:09:27 by 白小纸bql
[Vasp&Me ] [已完结]急求高手指点迷津 (0/340) 090221120 2014-07-14 2014-07-14 22:00:56 by 090221120
[Vasp&Me ] [已完结]运行top命令时出现以下信息,怎么这么多行VASP命令,这样是对的吗 (4/2445) 小明750 2014-07-13 2014-07-14 21:15:42 by 飞行鸟
[MS] 结构优化怪相讨论 (2/530) 胡永红 2014-07-13 2014-07-14 19:16:36 by 胡永红
[其他] [已完结]刘智攀论文中基于DFT计算热力学量计算方法    ( 1 2 ) (11/6192) cenwanglai 2011-10-13 2014-07-14 18:01:24 by cenwanglai
[其他] [已完结]求助~~~ (0/289) tracyzt 2014-07-14 2014-07-14 16:25:28 by tracyzt
[Vasp&Me ] [已完结]计算差分密度时超胞氧的费米能的疑惑 (0/392) anewtry 2014-07-14 2014-07-14 15:17:07 by anewtry
[MS] 【求助】利用MS能算碳纳米管的那些性质?? 请注明利用哪个版块 (5/1476) zhangjunkai 2010-09-05 2014-07-14 10:48:36 by yanp0826
[MS] [已完结]可以通过计算晶体的IR光谱来表征其稳定性么 (5/1203) skywyy2011 2014-07-12 2014-07-14 10:22:37 by skywyy2011
[其他] [已完结]镧系或錒系络合物 (1/458) sunrongwei 2014-07-14 2014-07-14 07:56:16 by sunrongwei
[MS] [已完结]如何通过Mulliken_Analysis和Hirshfeld_Analysis来判断原子的杂化类型 (1/2418) pdl9527 2014-07-12 2014-07-14 02:25:59 by 卡开发发
[Siesta& ] [已完结]请问一夏transiesta和smeagol哪一个比较好用? (1/751) joyce79928 2014-07-10 2014-07-13 23:45:48 by guohuazhong
[MS] 关于core level spectroscopy的计算求助 (1/634) xxxxxxxfc 2014-07-13 2014-07-13 14:46:43 by xxxxxxxfc
[Siesta& ] 【求助】什么是声子    ( 1 2 ) (14/4148) zcntydyd 2010-11-15 2014-07-13 14:05:24 by frankfh
[Abinit] 关于相变的疑惑    ( 1 2 ) (15/2413) liujinlei08 2014-05-29 2014-07-13 11:00:32 by dxcharlary
[MS] [已完结]CASTEP中怎样建莫来石的晶体模型    ( 1 2 ) (10/1832) qingtianxue 2014-07-01 2014-07-13 08:33:17 by qingtianxue
[Vasp&Me ] [已完结]VASP计算结束后怎么看晶胞的晶格常数 (3/1357) guobinwang 2014-07-12 2014-07-12 23:28:38 by hakuna
[Vasp&Me ] [已完结]VASP的输出文件 PCDAT 的问题。 (0/1720) 以诚相待 2014-07-12 2014-07-12 22:47:22 by 以诚相待
[其他] [已完结]请问Atomistix.Toolkit.13.8试用版到期之后用什么工具才能继续使用呢? (0/852) luckwan16 2014-07-12 2014-07-12 21:42:13 by luckwan16
[Vasp&Me ] [已完结]VASP计算中,晶格常数优化问题 (2/1403) liufeng0619 2014-06-17 2014-07-12 15:45:44 by guobinwang
[Siesta& ] [已完结]用siesta优化结构最后的能量 (2/1325) joyce79928 2014-07-07 2014-07-12 15:15:14 by gmmy
[Vasp&Me ] [已完结]如何从优化好的CONTCAR文件中读出晶胞的晶格常数? (2/1094) wangchenju 2012-08-15 2014-07-12 12:43:03 by guobinwang
[MS] 求MS7.0 (1/936) wangjinqiabc 2014-07-12 2014-07-12 10:31:02 by ljw4010
[MS] [已完结]带隙小的材料不可以用castep计算声子谱么? (2/614) skywyy2011 2014-07-11 2014-07-12 10:29:35 by skywyy2011
[其他] 【公告】第一性原理版版规(2011版)    ( 1 2 ) (评阅+10) (14/4330) youzhizhe 2011-05-10 2014-07-12 06:59:33 by 742140934
[Vasp&Me ] [已完结]【求助】MS建模中关于各原子氧化态的设置 是否需要根据元素的化合价进行设置? (0/1438) 苦逼牛逼 2014-07-11 2014-07-11 23:22:35 by 苦逼牛逼
[MS] [已完结]价带与价带之间跃迁 (1/1527) shixiuyang 2014-07-10 2014-07-11 13:59:22 by Salucard77
[Vasp&Me ] [已完结]求助VASP计算非共线自旋轨道耦合的步骤??? (3/1832) anatta1 2014-04-16 2014-07-11 13:17:53 by 我爱木脑壳
[Vasp&Me ] [已完结]我在计算过程中出现了错误,想停止任务,qdel不管用了。。。。求助! (6/5797) 赵--- 2012-12-09 2014-07-11 12:21:50 by Kael_the_Mad
[MS] [已完结]MS CASTEP模块计算光学性质时结果偏差太大与实际不符 (3/1150) xhj08 2014-03-28 2014-07-11 08:55:44 by phdping
[Vasp&Me ] [已完结]求助能带图的画法及处理! 谢谢了 (9/2370) zyqh 2014-07-09 2014-07-11 08:50:37 by 554243496
[MS] [已完结]MS 6.0 连接服务器问题,有图有真相! (3/1110) shuyuan8239 2014-06-21 2014-07-10 20:06:23 by ljw4010
[MS] [已完结]materials studio 7.0文件创建 (5/968) 564604924 2014-07-07 2014-07-10 16:12:00 by qiangwxr
[Vasp&Me ] [已完结]做差分电荷密度时,最后对电荷积分,电荷数小于零 (2/871) panjinbo87 2014-07-04 2014-07-10 10:06:36 by 蒙塔基的钢弹
[MS] [已完结]分子动力学模拟时间的意义? (4/1736) ym23 2014-06-12 2014-07-10 09:07:48 by ym23
[MS] [已完结]win8.1上MS6.0的奇葩问题 (2/600) wangchao3114 2014-07-03 2014-07-10 00:37:55 by wangchao3114
[Vasp&Me ] 【求助】怎样分析声子谱?    ( 1 2 ) (18/7815) xinqing98 2009-08-22 2014-07-09 16:15:27 by 我是咪咪猫
[MS] 不同方法及泛函的评估 (0/367) chongxiaoyu 2014-07-09 2014-07-09 15:58:23 by chongxiaoyu
[MS] [已完结][关贴]请教MS动力学研究聚乙烯结晶 (0/417) qiangwxr 2014-07-09 2014-07-09 15:18:35 by qiangwxr
[Vasp&Me ] VASP手册提及的声子计算软件 (金币≥200)(6/163) youzhizhe 2011-05-13 2014-07-09 13:18:00 by dujunhui
[MS] 能带图 dos图 分析导电性 (1/2906) 隔壁小马 2014-07-09 2014-07-09 11:52:50 by wmy8802217
[MS] Dmol3优化晶胞问题 (8/2838) a673121110 2014-07-08 2014-07-09 11:10:23 by 卡开发发
[MS] [已完结]MS 软件中Morphology 中吸附能问题 (2/949) vicky_lee 2014-07-08 2014-07-09 10:34:48 by vicky_lee
[资源] 第一原理计算方法介绍    ( 1 2 3 ) (29/4770) wcbkele 2011-11-21 2014-07-09 08:59:03 by searchbaibai
[其他] [已完结]VASP二次优化过程中报错 (0/1463) shaolin1120 2014-07-09 2014-07-09 08:49:03 by shaolin1120
[Vasp&Me ] [已完结]求最全最新vasp的pseudopotential的完整包, (0/1315) felixtian 2014-07-09 2014-07-09 00:47:39 by felixtian
[版务] 2014年6月值日报道贴 (评阅+10) (7/790) liliangfang 2014-06-02 2014-07-08 22:06:06 by franch
[MS] [已完结]程序运行时出现 (0/626) 十年磨练 2014-07-08 2014-07-08 21:05:11 by 十年磨练
[MS] [已完结]如何用态密度图看带隙 (4/3786) shixiuyang 2014-07-06 2014-07-08 18:59:24 by wmy8802217
[MS] 只在z轴方向优化原子坐标 (0/757) lx123ppp 2014-07-08 2014-07-08 17:06:36 by lx123ppp
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