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[热点] 面上项目没有好文章就没希望了吗? 1234567wang 2026-06-12 刚刚
[热点前沿 ] [已完结]Minimum optical gap和Fundamental gap的区别 (0/435) gswylq 2014-07-27 2014-07-27 12:43:51 by gswylq
[MS] [已完结]如何用MS模拟多晶结构中晶粒间界的特性 (0/674) 蒙塔基的钢弹 2014-07-27 2014-07-27 00:01:39 by 蒙塔基的钢弹
[Wien2k& ] [已完结]使用BoltzTrap计算的Seebeck系数结果有偏差    ( 1 2 ) (15/3940) xiaofeiyu0 2014-07-07 2014-07-26 18:16:41 by ljw4010
[MS] [已完结]如何通过吸附能,或是其他参数,确定共吸附构型是否稳定存在 (0/797) fanhongxiang 2014-07-25 2014-07-25 19:05:37 by fanhongxiang
[Vasp&Me ] [已完结]态密度图中的E11 gap怎么去理解? (0/279) nanofang 2014-07-25 2014-07-25 18:14:07 by nanofang
[Vasp&Me ] [已完结]计算过渡态力不收敛 (1/1700) 490105179 2014-07-23 2014-07-25 14:44:10 by dashuaigema
[资源] [已完结]求一本计算元素之间结合能力大小的书或者论文的名称和作者等 (0/285) quwei1989 2014-07-25 2014-07-25 13:43:04 by quwei1989
[Vasp&Me ] [已完结]大神们,急求用MS软件建β-Mo2C晶格的参数 (3/1120) 沈小朋 2014-07-23 2014-07-25 09:25:32 by 沈小朋
[热点前沿 ] [已完结]接受块体单晶材料的第一性原理研究的期刊有哪些 (1/442) future_wl 2014-07-24 2014-07-24 20:23:43 by 416726641
[MS] [已完结]求助castep计算中:晶胞总能量E 与晶胞体积V 的关系图如何得到,看内容    ( 1 2 3 ) (24/7192) guolianshun 2011-09-17 2014-07-24 15:52:08 by oat90
[Vasp&Me ] [已完结]怎样画出这样的HOMO-LUMO图 (4/2694) xiaofeifei2 2014-07-23 2014-07-24 10:42:45 by xiaofeifei2
[Vasp&Me ] [已完结]VASP自旋轨道耦合    ( 1 2 3 ) (26/5073) anewtry 2013-11-20 2014-07-23 12:29:49 by jpchou
[MS] [已完结][关贴]某一k点的电荷密度 (2/959) yizhiwoniu 2014-07-22 2014-07-23 00:29:54 by KalaShayminS
[Vasp&Me ] [已完结]求助部分电荷密度的问题 (1/1991) prince1000 2014-07-21 2014-07-23 00:22:49 by KalaShayminS
[MS] [已完结]怎么计算自由原子能量 (0/786) geqone 2014-07-22 2014-07-22 23:46:49 by geqone
[热点前沿 ] [已完结]关于Dmol3优化过渡态搜索问题 (9/3281) dongabcde 2014-07-21 2014-07-22 21:28:28 by kobe6777
[Vasp&Me ] [已完结]帮分析一下态密度 (2/544) zyjsky01 2014-07-22 2014-07-22 19:56:49 by jymm
[MS] [已完结]由吸收谱求带隙 (2/1727) shixiuyang 2014-07-19 2014-07-22 18:02:25 by resalat61
[Vasp&Me ] [已完结]2U服务器串行可以,并行出错怎办啊,谢谢 (0/268) aylixmut 2014-07-22 2014-07-22 16:26:49 by aylixmut
[Vasp&Me ] [已完结]计算BiFeO3的铁电极化 (2/1623) nkleof 2014-01-09 2014-07-22 12:41:10 by youqin5912
[资源] [已完结]siesta和dmol那个更快些 (2/735) xiaoboy185 2014-07-22 2014-07-22 12:35:55 by xiaoboy185
[MS] [已完结]优化时出现奇怪的图 (2/457) diyiyuanli 2014-07-21 2014-07-22 08:41:29 by meimeidyh
[Vasp&Me ] [已完结][关贴]用VASP计算零点振动能ZPE的一些问题 (3/3127) 孙远慧 2014-07-21 2014-07-21 22:03:27 by hakuna
[其他] [已完结]香港或者新加坡高校有哪些计算凝聚态的大牛哈? (6/1853) phystary 2014-07-11 2014-07-21 21:45:38 by phystary
[MS] [已完结]关于 掺杂结构perovskite 的建模 (1/832) qphll 2012-04-06 2014-07-21 16:35:39 by magicmonk
[MS] [已完结]求助Materials Studio无法复制粘贴了怎么解决 (2/2501) imeaniwill 2014-06-21 2014-07-21 14:55:22 by 李静1988
[MS] [已完结]建模原子坐标问题求助 (0/904) aylixmut 2014-07-21 2014-07-21 13:36:08 by aylixmut
[Vasp&Me ] [已完结]如何用第一性原理求一种材料的相变图 (2/1754) 第七敌法师 2014-07-19 2014-07-21 10:53:59 by 第七敌法师
[MS] [已完结]在FindIt里找不到对应的cif文件怎么办?    ( 1 2 ) (10/3172) 子月之路 2014-07-17 2014-07-21 09:06:20 by lingch1990
[QE(Pwsc ] [已完结]PWSCF算拉曼只能用GGA吗 (0/484) beyondstar 2014-07-21 2014-07-21 08:13:58 by beyondstar
[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!! (3/1439) 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? (0/1995) 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 (1/1422) 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)(12/4803) 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 (3/855) 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 (4/791) cczjkd 2014-07-19 2014-07-20 15:58:44 by hs0218
[QE(Pwsc ] [已完结]quantum-espresso(原先叫pwscf)安装问题 (8/2432) 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 (3/487) 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 (8/2129) 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? (0/1770) 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~~ (6/2059) 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 (1/552) 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 (3/1929) 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? (2/656) 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 (8/2294) lsllx 2014-07-16 2014-07-18 10:19:20 by lsllx
[其他] [已完结]铁磁性设置 (2/941) 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 (2/2531) guobinwang 2014-07-14 2014-07-17 20:56:49 by losenq
[MS] [已完结]materials-studio软件求助    ( 1 2 ) (10/1140) zhufayan 2014-07-10 2014-07-17 17:40:46 by ljw4010
[MS] [已完结]求大神指教MS如何模拟晶型转变。。。 (0/617) weibin891 2014-07-17 2014-07-17 17:03:08 by weibin891
[Vasp&Me ] [已完结]求助Wulff Construction 的作图 (0/2237) 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 (5/3113) 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 (6/3014) 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 (4/1878) lguanl 2014-07-12 2014-07-17 13:48:21 by chuanghua304
[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? (0/304) 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 ) (11/4280) 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 (1/528) 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 (5/4583) 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? (1/1235) 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 (3/793) 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 (4/1487) 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? (7/2036) 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 ) (15/2201) refors 2014-05-06 2014-07-16 07:18:44 by refors
[Vasp&Me ] [已完结]dos图 band图 (7/2549) 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? (0/191) 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? (0/681) 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 (0/336) gwlsw890118 2014-07-15 2014-07-15 21:26:48 by gwlsw890118
[Vasp&Me ] [已完结]Gamma点处出现比较大的虚频说明什么 (3/1944) 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 (0/394) 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) (4/4750) 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 (1/2487) 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 (2/1114) 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 ) (26/6165) 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 (0/1294) 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 (0/313) 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 (4/2335) 小明750 2014-07-13 2014-07-14 21:15:42 by 飞行鸟
[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 ) (11/5760) cenwanglai 2011-10-13 2014-07-14 18:01:24 by cenwanglai
[其他] [已完结]求助~~~ (0/261) 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 (0/333) anewtry 2014-07-14 2014-07-14 15:17:07 by anewtry
[MS] [已完结]可以通过计算晶体的IR光谱来表征其稳定性么 (5/1085) 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 (1/430) 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 (1/2359) 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? (1/713) joyce79928 2014-07-10 2014-07-13 23:45:48 by guohuazhong
[MS] [已完结]CASTEP中怎样建莫来石的晶体模型    ( 1 2 ) (10/1705) 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 (3/1280) 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。 (0/1698) 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? (0/821) 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 (2/1340) 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 (2/1266) 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? (2/1036) wangchenju 2012-08-15 2014-07-12 12:43:03 by guobinwang
[MS] [已完结]带隙小的材料不可以用castep计算声子谱么? (2/568) skywyy2011 2014-07-11 2014-07-12 10:29:35 by skywyy2011
[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? (0/1298) 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 (1/1470) 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??? (3/1744) 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! (6/5646) 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 (3/1072) 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 (9/2190) 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! (3/1016) shuyuan8239 2014-06-21 2014-07-10 20:06:23 by ljw4010
[MS] [已完结]materials studio 7.0文件创建 (5/886) 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 (2/809) panjinbo87 2014-07-04 2014-07-10 10:06:36 by 蒙塔基的钢弹
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