24小时热门版块排行榜    

管理团队 (金币库 94062.1 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] 什么是人一生最重要的? 瞬息宇宙 2026-02-27 刚刚
[Vasp&Me ] 【求助】想学学VASP (1/1193) forestwolf9291 2009-02-17 2009-06-13 22:04:31 by zxzj05
[Vasp&Me ] 【求助】怎样优化双层graphene的结构 (2/554) sunyongcan 2009-02-17 2009-06-13 22:04:22 by sunyongcan
[Vasp&Me ] 【求助】PDOS代表哪个轨道? 2 (2/340) 405963512 2009-06-13 2009-06-13 22:03:57 by 405963512
[Vasp&Me ] [求助]用什么软件可画出这样的图形 (2/315) ustbmars 2009-02-18 2009-06-13 22:03:49 by ustbmars
[Vasp&Me ] [求助]vasp中IBRION的选择 (2/1198) liumiao05 2009-02-18 2009-06-13 22:03:37 by liumiao05
[Vasp&Me ] 求助:vasp编译出错 (6/911) liluyan 2009-02-18 2009-06-13 22:03:12 by liluyan
[其他] 【求助】外加电场 (1/218) tansuo9852 2009-02-20 2009-06-13 22:02:38 by tfh00
[Vasp&Me ] [求助]VASP编译出错:make: *** [vasp] 错误 1 (5/956) cos60 2008-11-11 2009-06-13 22:01:26 by liluyan
[Vasp&Me ] 【求助 】vasp优化磁性材料的结构 (9/1893) liluyan 2009-01-05 2009-06-13 21:55:58 by superest
【讨论】vasp中PSTRESS参数 (6/1573) cheerian 2009-03-07 2009-06-13 21:55:44 by cheerian
[Vasp&Me ] [求助]请求高手帮助! (3/197) zhangdelin0000 2009-03-07 2009-06-13 21:55:34 by y1ding
[Vasp&Me ] 【求助】vasp计算弹性常数问题 (评阅+2) (2/447) yunfan951 2008-12-30 2009-06-13 21:54:18 by yunfan951
[Vasp&Me ] 【求助】关于KPOINTS (1/243) channe 2009-03-02 2009-06-13 21:53:58 by acridine
【讨论】ENCUT过大出错? (2/407) nkleof 2009-03-06 2009-06-13 21:53:41 by nkleof
[Vasp&Me ] 【求助】请教大家对关联函数的问题 (0/234) limaojlu 2009-03-03 2009-06-13 21:53:17 by limaojlu
[Vasp&Me ] 求助: VASP设置问题 (1/231) 小小金书签 2009-03-03 2009-06-13 21:53:05 by huangyc
[Vasp&Me ] 【求助】vasp dos 问题请教 (5/785) sw-2384 2009-03-01 2009-06-13 21:52:18 by sw-2384
[Vasp&Me ] 求助:如何计算熵变 (0/234) gfei2008 2009-03-05 2009-06-13 21:52:04 by gfei2008
[Vasp&Me ] (求助)VASP采用Berry phase计算ZnO压电效应 (0/408) symkeen 2009-03-06 2009-06-13 21:51:53 by symkeen
【讨论】铁磁组态反转成亚铁磁? (1/161) superest 2009-03-10 2009-06-13 21:45:17 by zeoliters
【求助】关于ISIF设置问题! (5/583) gaofenglili 2009-03-09 2009-06-13 21:44:35 by zeoliters
【求助】谁在opensuse 10.1下编译过p4vasp 6 (7/492) shxincui518 2009-03-07 2009-06-13 21:43:35 by zeoliters
[Vasp&Me ] 【求助】vasp编译:)老人,新问题 (3/470) cheerian 2009-03-09 2009-06-13 21:42:19 by zeoliters
[其他] 【求助】请问哪里能找到有Fe,Pt,Rh的能带结构图,谢谢 (8/807) liumiao05 2009-03-10 2009-06-13 21:41:42 by zeoliters
[Vasp&Me ] [求助]VASP计算的反应焓值delta-H为正值的疑惑 (3/836) chemofish 2009-03-11 2009-06-13 21:41:06 by leigao
[其他] [求助]力收敛 (5/316) huangyc 2009-03-09 2009-06-13 21:41:01 by zeoliters
[Vasp&Me ] 【求助】关于态密度 (6/598) channe 2009-03-10 2009-06-13 21:40:22 by zeoliters
[Vasp&Me ] 求助:如何计算spin-orbit effect (2/266) xiaoping725 2009-03-08 2009-06-13 21:39:48 by zeoliters
[Vasp&Me ] 【求助】VASP 中怎样设置自旋轨道耦合 (5/1748) sutaichao 2009-03-06 2009-06-13 21:39:10 by zeoliters
【求助】关于居里温度。 (4/750) gaofenglili 2009-03-10 2009-06-13 21:36:12 by zeoliters
【求助】使用ms中的discover和forcite模块,如何使用势函数? (1/342) abinitio 2009-06-12 2009-06-13 21:34:26 by cenwanglai
【讨论】ISMEAR和SIGMA的选择问题 (3/729) superest 2009-02-20 2009-06-13 21:34:25 by zeoliters
[Vasp&MedeA] 【求助】DOS结果分析 (9/1176) 小艾丫丫 2009-03-12 2009-06-13 21:31:49 by zeoliters
[Vasp&Me ] [求助]vasp中常用的命令有哪些? (3/476) phywyong 2009-03-11 2009-06-13 21:30:48 by zeoliters
[Vasp&Me ] 【求助】关于POTCAR里的RWIGS~~~ (6/796) 小艾丫丫 2009-03-12 2009-06-13 21:30:04 by zeoliters
【求助】倒空间怎么转换到实空间? 6 (1/139) chemofish 2009-06-13 2009-06-13 21:21:37 by cenwanglai
【求助】Castep (1/290) 2008210014 2009-06-13 2009-06-13 20:26:21 by yulifto
【求助】各位大侠,ICSD 给出的数据中red cell 表示原胞吗 (1/182) xiaoqiu007 2009-06-13 2009-06-13 18:20:15 by Minicheung
[Vasp&Me ] 【求助】怎样才能得到vasp输入文件vasprun.xml呢 (2/190) oyljw 2009-06-13 2009-06-13 17:39:35 by huangyc
【分享】CASTEP Workshops (17/1050) hnnew 2008-12-01 2009-06-13 16:58:15 by fhz
【讨论】MS如何在Windows环境下实现多机并行计算 (9/793) TYHB 2009-06-12 2009-06-13 16:50:11 by TYHB
【分享】最新版的Accelrys_Materials_Studio_v4.4-NULL (2/415) userhung 2008-12-19 2009-06-13 16:36:52 by fegg7502
【讨论】MS新手请教几个问题:反应焓,结构优化、以及能带结构 2 (评阅+2) (3/696) autorun 2009-02-19 2009-06-13 16:24:35 by autorun
【讨论】关于HOMO-LUMO gap (评阅+3) (3/571) chimegreen 2009-06-12 2009-06-13 16:23:01 by aaq2800
[MS] 精华I【分享】把最好MS 资料留给我们同行朋友——到目前为止,我见到最好学习castEP材料    ( 1 2 ) (71/7904) okhere8815 2008-09-10 2009-06-13 16:22:40 by Eileen7600
【讨论】关于VASP的INCAR参数设置 (4/486) 小艾丫丫 2009-06-13 2009-06-13 16:19:37 by 小艾丫丫
【分享】MS文章专辑 (10/1980) wyl04 2009-01-04 2009-06-13 16:09:38 by vbaov
【分享】 Accelrys.Materials.Studio.V4.3.MERRY.XMAS (7/886) cationly 2009-01-01 2009-06-13 16:09:03 by awmc2008
【求助】PDOS代表最价电子的各轨道吗? 2 (0/115) 405963512 2009-06-13 2009-06-13 15:43:24 by 405963512
【求助】linux程序中的双客户信息传输程序 (0/77) tianzi4373 2009-06-13 2009-06-13 15:42:02 by tianzi4373
【求助】关于超晶胞的问题    ( 1 2 ) (12/1058) yzhou44 2009-06-11 2009-06-13 09:50:03 by 2008210014
[MS] 【求助】Ni2MnGa/GaAs 界面 supercell 模型的选取 5 (0/142) luolijin 2009-06-13 2009-06-13 01:52:40 by luolijin
[Vasp&Me ] 【求助】请教做过用NEB方法做扩散势垒的高人 (4/999) 阿勇 2009-06-11 2009-06-12 21:32:19 by 阿勇
[Vasp&Me ] 【求助】超胞的命名问题 (1/290) fanchen021 2009-06-12 2009-06-12 20:28:57 by liangab_234620
[其他] 【其他】第一性原理方面最有价值的论文征集    ( 1 2 ) (评阅+10) (15/891) wuli8 2009-05-11 2009-06-12 19:50:53 by wuli8
[Wien2k& ] 【求助】求助建立superlatice 的问题 (3/673) wysong 2009-06-10 2009-06-12 17:02:20 by newness
【求助】【求助】在MS里面如何构造类石墨结构 10 (2/224) pashanhu105 2009-06-11 2009-06-12 12:56:28 by cbFeng200881
[MS] 【求助】CASTEP stress... (1/152) QQQ9589 2009-06-11 2009-06-12 11:49:52 by QQQ9589
【求助】demol frequencies ! (5/485) QQQ9589 2009-06-11 2009-06-12 11:48:28 by QQQ9589
[Abinit] 【讨论】QMMM模拟。。。 (0/188) xiaosy567 2009-06-12 2009-06-12 11:38:23 by xiaosy567
[MS] 【求助】【求助】CASTEP如何计算化学势 (3/866) s638638 2009-06-11 2009-06-12 10:50:53 by s638638
【求助】算单原子的能量 要注意?    ( 1 2 ) (10/1042) 小臭虫 2009-06-06 2009-06-12 10:38:46 by 375713000
[MS] 【求助】能用MS来模拟催化石墨化的过程吗? (3/491) 水月慧心 2009-06-10 2009-06-12 09:36:15 by 水月慧心
[其他] 【求助】【】┈━═☆介绍 hartree -fock 方法的文章 7 (4/299) 成败斗者 2009-06-09 2009-06-12 08:34:37 by 成败斗者
【求助】利用castep 计算合金几何和弹性模量的问题。 (1/233) 鲤鱼飞 2009-06-11 2009-06-12 07:52:38 by veryman
[MS] 【讨论】这样的节点配置如何    ( 1 2 ) (评阅+2) (10/708) yxcai 2009-06-08 2009-06-12 00:31:38 by liangab_234620
【求助】castep U (6/927) 2008210014 2009-06-05 2009-06-12 00:05:42 by yzcluster
[其他] 【其他】通知贴--计算模拟区“专栏作家”活动启动,有奖意见调查-通知贴 (0/223) fegg7502 2009-06-11 2009-06-11 23:41:18 by fegg7502
[MS] 【求助成功】Forcite 模块下如何分析RDF (9/1009) pumf 2009-04-06 2009-06-11 19:30:07 by yyx19840628
[MS] 【求助】vamp一些问题 3 (0/144) yyx19840628 2009-06-11 2009-06-11 19:03:44 by yyx19840628
【求助】求体积公式。。    ( 1 2 ) (11/757) QQQ9589 2009-06-09 2009-06-11 17:44:51 by hchfox
[MS] 求助castep 的问题 (3/367) scdxchenfang 2008-06-23 2009-06-11 17:19:16 by Julie9563
【求助】Dmol里可以算PI电子云密度吗? 4 (1/133) hongchen973 2009-06-11 2009-06-11 16:29:46 by qscao
[MS] 【求助】[求助]压力下变形后再进行动力学出错【已解决】 10 (0/105) 466902981 2009-06-11 2009-06-11 16:21:53 by 466902981
[MS] 【请教】:如何在CASTEP中计算介电常数? (7/1518) ufoer 2009-03-08 2009-06-11 15:57:10 by aray1577
【求助】差分电荷密度图    ( 1 2 ) (10/1394) liuxiaocunde 2009-05-29 2009-06-11 15:54:05 by xtuhebl
[MS] 【求助】CASTEP stress... (0/159) QQQ9589 2009-06-11 2009-06-11 15:46:20 by QQQ9589
[MS] 【求助】急寻英文文献!X-ray photoelectron spectra of 3d transition metal pyrites (2/209) cheeka 2009-06-11 2009-06-11 15:33:10 by cheeka
[MS] 【求助】分子晶体建模 (5/487) wwj_0905 2009-06-10 2009-06-11 14:53:12 by wwj_0905
[MS] [求助]GULP计算YAG晶体表面能    ( 1 2 ) (评阅+1) (15/1469) michelle8812 2009-01-15 2009-06-11 13:18:01 by michelle8812
[Vasp&Me ] 【求助】这个错误是怎么回事呢    ( 1 2 ) (10/995) shalier 2009-06-06 2009-06-11 13:06:57 by 大围巾
[MS] 【转帖】表面模型准确性与G点声子谱问题 (系列七) (4/294) q68 2009-05-16 2009-06-11 12:00:33 by 2008210014
[MS] [求助]请问:怎样做出表面投影带结构? (1/145) xiaofeiyu0 2008-09-22 2009-06-11 11:29:04 by Julie9563
[Vasp&Me ] 【求助】killed by signal(解决) (5/1417) xiaojie7783 2009-05-26 2009-06-11 11:09:41 by liluyan
[Vasp&Me ] 【求助】如何实现用几个节点并行计算? (2/228) longchang 2009-06-11 2009-06-11 11:02:13 by wuli8
[MS] 【求助】剪刀差算符 (2/246) 2008210014 2009-06-10 2009-06-11 10:57:07 by 2008210014
[MS] 【求助】表面能带结构怎么分析? 3 (2/529) jinhongyan2009 2009-06-10 2009-06-11 08:49:43 by cenwanglai
[Vasp&Me ] 【求助】关于脚本文件 (7/530) 含草 2009-06-01 2009-06-11 00:58:29 by tjpm
[MS] 【讨论】MS可视化问题 (2/147) CNTAPs 2009-06-10 2009-06-10 23:28:19 by xujc1983
[Vasp&Me ] 【求助】vasp计算判别标准 (2/222) 405963512 2009-06-10 2009-06-10 21:05:29 by xujc1983
[MS] 【讨论】dmol数据的后续处理 (4/311) zjuer 2009-06-09 2009-06-10 20:43:08 by zjuer
[其他] 【求助】计算 (0/88) zxbo1985 2009-06-10 2009-06-10 20:18:23 by zxbo1985
[Vasp&Me ] 【求助】第一原理代算vasp(原子很少) (3/412) simone389 2009-06-10 2009-06-10 19:46:06 by ghfan
[MS] 【求助】在castep中怎么来求能带图中某点的电荷密度    ( 1 2 ) (16/960) xiaoboy185 2009-06-03 2009-06-10 19:07:52 by wuchenwf
[MS] 【求助】画能带图 (7/735) 学员crl5s4 2009-06-09 2009-06-10 18:55:48 by zwj0322
[Abinit] 【求助】五金币 急求关于第一原理计算问题 1 (4/325) tc1788 2009-06-09 2009-06-10 17:51:37 by 050610727
[Vasp&Me ] 【求助】vasp 频率计算虚频    ( 1 2 ) (13/3541) dummy1 2009-06-08 2009-06-10 17:15:10 by dummy1
[MS] 电荷密度图等高线的作法 (22/3365) monowolf 2008-09-25 2009-06-10 16:41:32 by laohaoren2802
[MS] 【求助】clogp alogp 与logp的区别 (0/1652) genho8612 2009-06-10 2009-06-10 15:30:17 by genho8612
[Vasp&Me ] 【求助】请问如何进行磁性的优化(RMMDIIS算法) (3/435) zyjsky01 2009-06-08 2009-06-10 12:39:26 by hchfox
相关版块跳转
查看