24小时热门版块排行榜    

管理团队 (金币库 94489.2 充值 )

主管区长:
月只蓝小红豆
主管版主:
漫天飘雪蛋蛋小童鞋franch

杰出贡献者

回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 各位基础老师们,看完中央《从严治党》的决定后,对学术界更加有信心了吧 iaeyuan 2026-11-05 刚刚
[Vasp&Me ] [已完结]四方晶系弹性常数拟合曲线 (8/1863) fjfuzhou 2012-11-29 2014-12-15 12:51:52 by tonglijia
[Vasp&Me ] [已完结]vasp计算磁性的时候 OSICAR中有总磁矩的大小,但是OUTCAR中每个原子的磁矩均显示为0 (8/5271) duba1023 2014-01-02 2014-12-15 07:34:55 by zh11111
[Siesta& ] [已完结]关于siesta的一些幼稚问题 (5/1149) 东尼大周 2014-12-01 2014-12-14 19:46:58 by 东尼大周
[MS] [已完结]castep模块优化晶胞总莫名出现问题? (0/908) 21018060 2014-12-14 2014-12-14 16:51:39 by 21018060
[Wien2k& ] [已完结]求BoltzTraP计算输运时,如何获得载流子浓度 (6/2792) 绿幽灵1304 2014-03-13 2014-12-14 13:25:17 by ljw4010
[Vasp&Me ] [已完结]请问做出体系每个(种)原子的能带贡献来怎么弄? (6/2476) lightgjx 2014-09-10 2014-12-14 06:23:22 by xiaoboy185
[Abinit] [已完结]make信息 (0/404) 0751cj 2014-12-13 2014-12-13 23:08:19 by 0751cj
[Vasp&Me ] [已完结]安装问题 (0/359) fxh0402 2014-12-13 2014-12-13 22:39:02 by fxh0402
[其他] [已完结]硅的空穴有效质量 (0/3984) 糖瓜 2014-12-13 2014-12-13 20:55:38 by 糖瓜
[Vasp&Me ] [已完结]HSE计算太密度求助 (0/816) junfeiyan 2014-12-13 2014-12-13 10:25:33 by junfeiyan
[MS] [已完结]求助 (0/261) sl-chng 2014-12-13 2014-12-13 10:22:11 by sl-chng
[Wien2k& ] [已完结]wien2k计算bi2te3报错 (5/1221) 200909140505 2014-12-09 2014-12-12 21:57:31 by ljw4010
[已完结]第一性原理计算哪个性质或哪个量能反映出材料的导电性? (3/836) zsl_321123 2014-12-12 2014-12-12 21:18:11 by ljw4010
[Vasp&Me ] [已完结]请教各位:目前vasp都有哪些杂化势啊? (2/437) liuhuimeiwoo 2014-11-19 2014-12-12 20:32:26 by wuli8
[Vasp&Me ] [已完结]求vasp5.3的手册 (2/845) lightgjx 2014-12-04 2014-12-12 20:25:37 by wuli8
[Vasp&Me ] [已完结]新手求教,关于Vasp中费米能级定义的问题~ (3/1751) 蓝莓微积分 2014-12-10 2014-12-11 21:56:48 by KalaShayminS
[Vasp&Me ] [已完结]CoO的INCAR设置 (0/801) maoshanjun 2014-12-11 2014-12-11 18:29:00 by maoshanjun
[Vasp&Me ] [已完结]界面差分电荷密度分析 (3/1963) flyfar111 2014-10-06 2014-12-11 18:15:30 by hj1261363982
[Vasp&Me ] [已完结]vasp5.3安装问题求助 (8/2346) yjh9160 2014-01-17 2014-12-11 17:45:59 by 木木果壳
[MS] [已完结]MS建立amorphous材料模型 (0/737) Q版smile 2014-12-11 2014-12-11 16:57:20 by Q版smile
[MS] [已完结]想用超算中心,不懂流程 (5/2626) guorui50000 2014-12-10 2014-12-11 15:21:40 by guorui50000
[Vasp&Me ] [已完结]centos7 安装vasp出错 (1/1661) yu2008 2014-12-03 2014-12-11 14:43:04 by ultraq
[Siesta& ] [已完结](求大神)SIESTA %block Zmatrix 疑问 (2/1219) lanlanwa9002 2014-11-30 2014-12-11 11:41:10 by lanlanwa9002
[Vasp&Me ] [已完结]二维表面布里渊区高对称点的求解 (5/3509) Misschen 2014-12-09 2014-12-10 22:04:45 by whywhy01
[MS] [已完结]建模问题 (6/999) fanzi91 2014-12-08 2014-12-10 19:09:45 by pcczhouwei
[MS] [已完结]请教CASTEP计算极化率含义 (1/1285) liangkuai 2013-01-25 2014-12-10 17:26:21 by tsglss
[QE(Pwsc ] [已完结]有關於 ev.x (2/550) d98222003 2014-12-09 2014-12-10 17:01:27 by liqizuiyang
[MS] [已完结]关于《人工晶体学报》电子投稿问题 (0/522) 木双公子 2014-12-10 2014-12-10 11:35:24 by 木双公子
[Vasp&Me ] [已完结]六角密排非基面广义层错能计算    ( 1 2 ) (12/2988) laohu314422 2012-06-13 2014-12-10 10:02:14 by wfbgc
[Vasp&Me ] [已完结]VASP+phonopy计算声子态密度问题 (0/2021) lonell 2014-12-10 2014-12-10 10:01:25 by lonell
[MS] [已完结]如何将指定原子沿特定方向移动特定距离 (1/895) dyc_2008 2012-12-17 2014-12-10 06:03:04 by wfbgc
[Vasp&Me ] [已完结]求助VASP自带NEB的INCAR设置。按照我的INCAR计算只有在01文件夹里有输出文件 (6/2187) jayjeremyyu 2014-12-06 2014-12-10 00:24:06 by 春华秋实538
[Vasp&Me ] [已完结]求力常数矩阵 (2/1960) Mugwort 2014-12-08 2014-12-10 00:18:05 by zjj760120
[Vasp&Me ] [已完结]如何做二次差分电荷密度图CHGCAR difference (2/1943) wangjiang12 2014-06-05 2014-12-09 16:57:01 by 517250906
[热点前沿 ] [已完结]第一性原理模拟金属理想强度的问题 (2/813) wangjianmin 2014-12-05 2014-12-09 16:30:29 by phlippe
[Vasp&Me ] [已完结]安装问题 (0/278) fxh0402 2014-12-09 2014-12-09 09:46:20 by fxh0402
[Vasp&Me ] [已完结][关贴]VASP分子动力学求助 (0/758) shangshui123 2014-12-08 2014-12-08 16:58:28 by shangshui123
[其他] [已完结]GULP 拉曼 (1/449) zcy_langmuir 2013-09-17 2014-12-08 16:06:04 by 泉淼0626
[MS] [已完结]有做表面储氢的吗? (0/274) pcczhouwei 2014-12-08 2014-12-08 15:05:21 by pcczhouwei
[其他] [已完结]简单立方的(100)面的能带图 (2/1595) 方田半亩~ 2014-12-07 2014-12-08 14:51:38 by 方田半亩~
[MS] [已完结]求GdMn2O5的原子坐标 (7/1520) yuxf 2014-12-02 2014-12-08 14:15:44 by zxynepu
[Vasp&Me ] [已完结]关于VASP的入门级问题,VASP需要的四个输入文件怎样产生? (8/4276) wangjl712 2013-09-22 2014-12-08 14:07:57 by houzhentao
[MS] [已完结]求助:YPO4带两个结晶水用第一性原理怎么算 (0/276) 心晴无忧0624 2014-12-08 2014-12-08 11:56:53 by 心晴无忧0624
[MS] [已完结]MS安装问题 (6/838) fxh0402 2014-12-04 2014-12-08 09:33:59 by fxh0402
[MS] [已完结]用MS计算HCP金属的弹性常数,算出a轴和c轴的值该如何选? (2/1246) phlippe 2014-12-07 2014-12-07 22:37:15 by phlippe
[MS] [已完结]MS7.0打开时出现的错误 (0/368) gsq920306278 2014-12-07 2014-12-07 17:26:21 by gsq920306278
[Vasp&Me ] [已完结]文献求助 (2/386) 2008130252 2014-12-06 2014-12-07 14:02:46 by 2008130252
[Vasp&Me ] [已完结][关贴]GaN差分电荷分析求助 (0/1462) guaiguaizhxd 2014-12-07 2014-12-07 13:22:03 by guaiguaizhxd
[MS] [已完结]求助一个六方Cu2S的晶体结构 (6/2352) sunxu 2014-12-06 2014-12-06 15:44:46 by zxynepu
[Vasp&Me ] [已完结]如何计算configuration entropy。 (0/663) 111hzs 2014-12-06 2014-12-06 15:37:04 by 111hzs
[MS] [已完结][关贴]文献里面vasp的U值,castep可以使用不 (2/623) xxxxxxxfc 2014-12-05 2014-12-06 13:38:08 by xxxxxxxfc
[Vasp&Me ] [已完结][关贴]MoS2 能带计算问题 (8/2698) 2008130252 2014-12-03 2014-12-06 09:36:06 by 2008130252
[MS] [已完结]差分密度图的一些问题,还有差分密度图例怎么看 (1/1011) guorui50000 2014-12-04 2014-12-05 20:12:37 by 逗逗o小爱
[其他] [已完结]Origin中的图片copy page后粘到word然后转成pdf格式出现的问题! (6/2721) 西北偏北1092 2014-12-03 2014-12-05 19:26:43 by 西北偏北1092
[其他] [已完结]石墨烯和石墨烯纳米带的带隙问题 (0/2613) lisi2007 2014-12-05 2014-12-05 17:42:00 by lisi2007
[MS] [已完结]对HA使用materials studio中的reflex精修怎么设置相关参数啊 (0/675) zywzhx 2014-12-05 2014-12-05 16:48:33 by zywzhx
[MS] [已完结]MS安装问题 (1/329) fxh0402 2014-12-04 2014-12-05 15:49:41 by diyiyuanli
[Vasp&Me ] [已完结]问一个表面计算的初级问题 (0/273) aminibuck 2014-12-05 2014-12-05 12:04:32 by aminibuck
[Vasp&Me ] [已完结]vasp并行编译问题 (2/1096) ultraq 2014-12-04 2014-12-05 09:16:26 by KalaShayminS
[MS] [已完结][关贴]如何从BandStr. Castep 文件里面计算出带隙? 十分感谢!! (6/2097) 奋力拼搏 2014-12-03 2014-12-04 20:10:20 by 奋力拼搏
[MS] [已完结]必须是实验室合成了一种纯物相A1-xBxCy,才可以做理论上往物质A的掺杂B和C的理论计算 (4/711) lijiao_112 2014-12-03 2014-12-04 18:12:17 by lijiao_112
[资源] [已完结]关于如何查找气态分子的熵和振动频率 (5/2455) hj1261363982 2014-12-01 2014-12-04 16:27:08 by hy1987007
[Vasp&Me ] [已完结]求助-vasp+phonopy计算热力学性质 (0/592) 板桥霜 2014-12-04 2014-12-04 11:41:18 by 板桥霜
[Vasp&Me ] [已完结]Band structure算出来是一堆平行线 (0/662) wangjiang12 2014-12-04 2014-12-04 10:55:58 by wangjiang12
[MS] [已完结]ε-Fe2C的模型构建问题 (6/1575) cuiky 2014-12-01 2014-12-04 08:29:14 by diyiyuanli
[QE(Pwsc ] [已完结]NiO磁性计算,opt输出文件中怎么分析这些信息 Magnetic moment per site: (0/1049) nantian112 2014-12-04 2014-12-04 07:20:17 by nantian112
[Vasp&Me ] [已完结]虚频计算 (2/955) 小地雷2014 2014-09-29 2014-12-04 05:42:07 by xihanbawang
[其他] [已完结]求做小分子DFT计算 (2/462) yunyanhongta 2014-12-03 2014-12-03 22:21:42 by yunyanhongta
[Vasp&Me ] [已完结]使用qstat查看任务时Times Used 显示不正常 (2/2470) zhangtr 2014-12-03 2014-12-03 21:00:54 by zhangtr
[其他] [已完结]求Levine量化书的第七版电子版 (0/402) 平敦盛Chem 2014-12-03 2014-12-03 20:44:57 by 平敦盛Chem
[Vasp&Me ] [已完结]c轴施加一个额外应力来补偿体积估计过大是什么意思? (2/667) 黑暗游侠 2014-12-01 2014-12-03 17:09:43 by 黑暗游侠
[Vasp&Me ] [已完结]考虑自旋轨道耦合时 PROCAR 的格式是什么? (0/1479) 仲_______ 2014-12-03 2014-12-03 16:13:27 by 仲_______
[Vasp&Me ] [已完结][关贴]vasp计算频率(raman性质) (0/2248) Jiansh 2014-12-03 2014-12-03 15:25:28 by Jiansh
[MS] [已完结]关于建模的求助 (0/609) gaokaoheima 2014-12-03 2014-12-03 09:35:20 by gaokaoheima
[MS] [已完结]求MgAl2O4晶体结构,参数,空间群及原子坐标 (3/1177) houyanhui8 2014-12-01 2014-12-02 20:04:28 by valenhou001
[Vasp&Me ] [已完结]计算弹性常数时应力应变出现了W式变化,该如何处理 (1/614) lulutiantian 2014-12-01 2014-12-02 17:36:01 by dengc09
[Vasp&Me ] [已完结]求助:vasp 计算氢原子能量是-1.16ev 而不是 -13.6ev,why ?    ( 1 2 ) (18/4305) fangyongxinxi 2011-05-23 2014-12-02 16:02:51 by hakuna
[MS] [已完结]我在CASTEP中算出的能带图每隔四个点为一个带 这样曲线不平滑 是什么原因 (9/1815) 逗逗o小爱 2014-11-29 2014-12-02 15:52:48 by 逗逗o小爱
[Vasp&Me ] [已完结]请问文献中的布里渊区图是怎么插入进去的? (2/1044) 对马拉二胡 2014-12-01 2014-12-02 15:25:41 by valenhou001
[Vasp&Me ] [已完结]关于用vasp的CINEB计算完过渡态后需不需要再另外精修的问题? (2/1493) 小小鑫000 2014-11-29 2014-12-02 08:57:36 by kobe6777
[Vasp&Me ] [已完结]一个曲率问题求助。 (4/1384) 大跳伦巴 2014-11-29 2014-12-01 18:57:08 by valenhou001
[MS] [已完结]稳定吸附位问题 (4/933) fxh0402 2014-11-30 2014-12-01 17:24:15 by fxh0402
[其他] [已完结]gulp拟合势能参数求助 (4/1951) lchchl 2012-05-09 2014-12-01 12:59:51 by wangyulinup
[Vasp&Me ] [已完结]Sm Sm_3赝势区别? (5/1627) langren24 2011-05-09 2014-12-01 12:58:36 by zuocuiping
[MS] [已完结]请教:castep能带计算中 k点的权重如何得到? (0/1231) gfnuist 2014-12-01 2014-12-01 12:51:16 by gfnuist
[MS] [已完结]LaFeO3表面的吸附问题(反铁磁性和做表面吸附的高手来!) (0/428) pcczhouwei 2014-12-01 2014-12-01 09:57:40 by pcczhouwei
[Vasp&Me ] [已完结]vasp电子有效质量计算 (2/2686) qishiyy 2014-11-28 2014-12-01 09:41:59 by qishiyy
[MS] [已完结]关于Materials Studio中共吸附的问题 (9/2906) 乡村之亭 2013-07-18 2014-12-01 05:56:06 by fxh0402
[Vasp&Me ] [已完结]关于自旋轨道耦合的问题    ( 1 2 ) (16/3628) callen123 2014-11-21 2014-11-30 22:49:46 by callen123
[Vasp&Me ] [已完结]请教:参与计算的价电子组态是如何在计算中实现的? (2/1473) houyanhui8 2014-11-29 2014-11-30 22:06:50 by houyanhui8
[Vasp&Me ] [已完结]侯博士脚本问题 (3/1093) 2008130252 2014-11-30 2014-11-30 21:40:37 by 2008130252
[Wien2k& ] [已完结]使用WIN2K如何得到氧化物中的反铁磁交换相互作用 (1/741) 学员jVr5Ej 2014-11-30 2014-11-30 20:31:26 by valenhou001
[MS] [已完结]求p2-type Na2/3MO2 (P63/mmc)的cif (0/372) 七夜听雪 2014-11-30 2014-11-30 09:20:04 by 七夜听雪
[MS] [已完结]能带问题 (7/949) 伟伟微微 2014-11-27 2014-11-30 08:12:02 by valenhou001
[Abinit] [已完结]电荷补偿的计算 (2/1622) 他邻家大爷 2014-11-28 2014-11-30 08:07:39 by valenhou001
[MS] [已完结]MS在win7上的安装问题    ( 1 2 ) (13/3781) hanyanxiao89 2012-08-28 2014-11-29 22:16:07 by zhao_y09
[MS] [已完结]有无关于密度泛函理论的的书 (3/1602) zhujd 2014-11-29 2014-11-29 20:41:23 by y1ding
[MS] [已完结]用MS计算声子色散总是失败... (1/1279) C_X_L 2014-11-28 2014-11-29 20:36:18 by lyd924
[MS] [已完结]sorption模块与固体表面吸附 (0/340) jingjing1023 2014-11-29 2014-11-29 20:30:52 by jingjing1023
[Vasp&Me ] [已完结]求v2xsf软件。。。 (5/2024) 隐刃之衅 2014-11-28 2014-11-29 17:13:43 by valenhou001
相关版块跳转
查看