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[热点] 售SCI一区文章,我:8O5.5.1.O5.4,科目全,可伽急 yaCh4X3wd045 2026-09-16 刚刚
[MS] 【求助】求助文献翻译,有一句话不知该如何正确的翻译 (1/344) qqfly2003 2011-02-20 2011-02-20 14:04:40 by hbhehe
[MS] 【求助】关于MS技术方面的求助! (3/780) 安德 2011-02-18 2011-02-19 21:57:49 by li5237001
[MS] 【求助】这样的电荷密度有没有意义 (1/466) g_xq96 2011-02-18 2011-02-19 16:44:01 by bingmou
[其他] 【求助】想知道这样的图是用软件做出的 (4/671) xk6891 2011-02-15 2011-02-19 10:53:38 by xk6891
[MS] 【求助】应力应变曲线 得到材料抗拉强度问题 (1/1698) 随心意 2011-02-18 2011-02-19 10:29:27 by babaleo
[Siesta& ] 【求助】Siesta安装报错 (3/1658) enola 2011-02-18 2011-02-19 10:29:09 by bingmou
[MS] 【求助】限制一起被复制了吗? (6/671) 5858797 2011-01-13 2011-02-19 10:12:22 by hh19850402
[Vasp&Me ] 【求助】纯Li的各种结构数据(cif文件的) (金币≥5)(2/45) wanqixin1982 2011-02-18 2011-02-19 08:59:04 by zzy870720z
[QE(Pwsc ] 【求助】total magnetization (1/550) 等待的心 2011-02-18 2011-02-18 19:28:40 by identation
[Abinit] 【求助】Abinit分轨道电子态密度中l=0,l=1,l=2,.....的意义 (4/1336) yuwenxianglong 2011-02-16 2011-02-18 16:37:51 by fzx2008
[其他] 【求助完毕】如何做及给出阶梯模型的miller指数? (1/731) cenwanglai 2011-02-16 2011-02-18 11:03:06 by cenwanglai
[MS] 【求助】“access denied” 无法读取模型文件 (7/1306) ym23 2011-02-16 2011-02-18 10:14:37 by ym23
[MS] 【求助】关于ms软件的计算需要多少个核 (3/1699) charityqi 2011-02-16 2011-02-18 09:43:40 by qasd
[QE(Pwsc ] 【求助】pwscf 速度慢 (5/1395) skyscorpioa 2011-02-17 2011-02-17 19:54:50 by goldenfisher
[Vasp&Me ] 【求助】如何计算应变对应的应力值 (5/2716) hiyangyue 2011-02-15 2011-02-17 16:41:07 by sars518
[其他] 【求助】求助:几个概念性的问题 (4/1026) yuguotianqing 2011-02-10 2011-02-17 15:04:09 by franch
[Abinit] 【其他】内存要求 (1/392) zjuer 2011-02-17 2011-02-17 13:34:16 by wenjlu
[MS] 【求助】请哪位解释下固定磁矩法如何实现(fixed-spin-moment)? (2/755) 风萧萧栖 2010-10-21 2011-02-17 08:02:28 by identation
[Vasp&Me ] 【求助】如何设置 pseudo hydrogen (2/385) skyscorpioa 2011-02-16 2011-02-17 00:08:46 by skyscorpioa
[MS] 【求助成功】沸石孔洞分析 (4/780) alphawei 2011-01-26 2011-02-16 21:26:29 by alphawei
[Vasp&Me ] 【求助】vasp编译问题,请自己动手安装成功的人回复! (9/3785) taijifeng 2011-01-16 2011-02-16 20:19:15 by ellsaking
[其他] 【求助】第一性原理 (3/1209) yanwei12 2011-02-16 2011-02-16 15:49:44 by gzqdyouxia
[其他] 【其他】招聘:量子化学/第一原理博士后和项目研究人员 (2/775) mtb03 2010-11-10 2011-02-16 13:49:20 by Joannaouc
[MS] 【求助】DMol3建立真空层后优化的问题 (2/679) xiaojivan 2011-02-16 2011-02-16 11:31:26 by xiaojivan
[Vasp&Me ] 【求助】关于GW计算 (0/329) vboyz 2011-02-15 2011-02-15 21:24:55 by vboyz
[QE(Pwsc ] 【求助】虚晶近似! (2/1452) 学员CkImlJ 2011-02-08 2011-02-15 20:15:56 by phy-liwei
[MS] [关贴]【求助】混乱结构怎么建模 (16/1317) dreamboat 2011-01-24 2011-02-15 17:41:08 by frank_zhan
[Siesta& ] 【求助】ATK中如何给左右电极加自旋,谢谢! (1/661) luckyheizi 2011-02-14 2011-02-15 15:51:58 by zhangguangping
[Vasp&Me ] 【求助】优化如何用ISART=3 full restart? (0/718) xiaotianzhou 2011-02-15 2011-02-15 15:15:59 by xiaotianzhou
[MS] 【求助】求助-ms中的总能量 (1/1008) liangziguangxue 2011-02-10 2011-02-14 21:37:52 by 尹珺加油
[MS] 【求助】linux算完了怎么出图呀? (4/470) zhenfeili 2011-02-14 2011-02-14 16:54:22 by bingmou
[其他] 【求助】ECC与非ECC内存 (1/1485) hlzya 2011-02-13 2011-02-14 13:34:05 by quantumfang
[其他] 【分享】看DFT催化的牛人:N?rskov received Ertl lectrue award (评阅+2) (2/564) cenwanglai 2011-02-13 2011-02-14 12:55:00 by youzhizhe
[Wien2k& ] 【求助】求助 pbs模式的 .machines文件 (1/510) wdlmm1214 2011-01-11 2011-02-13 21:54:53 by gzqdyouxia
[MS] 【转帖】如何分析第一原理的计算结果 (评阅+1) (8/1565) guolianshun 2010-09-26 2011-02-13 11:57:00 by sg18408926
[Vasp&Me ] 【求助】NEB计算outcar中无各个镜像的能量输出 (6/1665) manuphy 2011-02-08 2011-02-13 10:58:57 by 魔男小崔
[版务] [关贴]【其他】2011寒假期间斑竹值日安排    ( 1 2 3 ) (评阅+3) (24/1481) zzy870720z 2011-01-23 2011-02-13 10:42:04 by sunyang1988
[MS] 【求助】ms5.5 安装 (1/617) 2wang 2011-02-11 2011-02-12 21:51:20 by 501enya
[Siesta& ] 【求助】谁能给个现在能用的ATK 2010 的试用能用的licence (1/697) njuxyh 2011-01-06 2011-02-12 21:06:14 by guohuazhong
[MS] 【求助成功】DOS命令进行批处理出现“HP-HPI licensed for Accelrys.” (4/900) xdr 2011-02-11 2011-02-12 18:40:03 by xdr
[MS] 【求助】赝势的选取问题! (9/2531) jiaozy 2011-01-19 2011-02-12 13:41:07 by freshman8185
[其他] 【求助】请教各位关于双层graphene或者h-BN层间距 (0/833) vboyz 2011-02-11 2011-02-11 16:49:31 by vboyz
[Vasp&Me ] 【求助】“练习计算AGS能带及态密度及光学性质全过程”中的下载链接好像失效了 (1/338) happytoko 2011-02-10 2011-02-11 15:37:27 by happytoko
[Siesta& ] 【求助】高电导态 低电导态 (5/865) kaypu 2011-02-09 2011-02-10 09:23:46 by wei.ji
[其他] 【其他】【我的故事------初识小木虫,感受第一性原理的快乐】    ( 1 2 ) (评阅+23) (12/1583) chenjerry 2010-12-18 2011-02-09 16:55:55 by 尹珺加油
[Vasp&Me ] 【求助】怎么看分波态密度呢 (5/2628) ustbwgs 2010-12-06 2011-02-09 00:19:10 by zxg_far
[Vasp&Me ] 【求助】VASP计算中U怎么加 (3/1127) hexx621 2011-02-06 2011-02-08 22:59:51 by happytoko
[其他] 【求助】什么是线性标度技术? (2/1211) lxmn 2011-01-26 2011-02-08 16:48:29 by boylc789
[MS] 【求助】castep 金属Sc和苯环的配合自旋计算问题 (4/801) cf666 2011-01-15 2011-02-08 16:38:13 by boylc789
[Vasp&Me ] 【求助】VASP计算出错--新年第一帖 (1/811) enola 2011-02-06 2011-02-08 13:41:59 by enola
[其他] 【求助】一篇硕士论文! (6/983) 学员CkImlJ 2011-01-31 2011-02-07 21:43:22 by phy-liwei
[MS] 【求助】去掉对称性算几何优化的话,,原胞和晶胞算的结果一样吗 (4/1019) lishourui111 2010-12-10 2011-02-07 13:49:36 by 尹珺加油
[MS] 【求助】自旋设置问题 (2/513) houfeifan 2010-12-11 2011-02-07 13:48:43 by 尹珺加油
[MS] 【求助】请问各位大侠关于能带图和半导体物理的问题 (2/645) ahu1221 2010-12-22 2011-02-07 13:45:15 by 尹珺加油
[MS] 【求助】castep中的GGA+U和LDA+U问题? (1/549) freshman8185 2011-01-13 2011-02-07 13:20:35 by 尹珺加油
[其他] 【其他】顺利转正,散金~~    ( 1 2 3 ) (138/5323) ellsaking 2011-01-12 2011-02-07 13:20:23 by 深海12
[MS] 【求助】如何分析能带和DOS图    ( 1 2 ) (10/4344) jgq880125 2010-11-25 2011-02-07 13:19:03 by 尹珺加油
[MS] 【求助】CASTEP中可以实现GGA+U算法吗 (6/1892) Julie9563 2011-01-13 2011-02-07 13:16:11 by 尹珺加油
[MS] 【求助】如何分析原子s轨道或p轨道贡献大小的原因? (4/1780) astrolia 2011-01-20 2011-02-07 13:10:26 by 尹珺加油
[热点前沿 ] 【其他】CASTEP中的计算方法讨论与交流 (3/921) Julie9563 2011-01-23 2011-02-07 13:02:02 by 尹珺加油
[MS] 【求助】怎样在Ni(111)上建(根号7X根号7)R30°的复杂单胞 (0/500) zcntydyd 2011-02-07 2011-02-07 10:58:37 by zcntydyd
[MS] 【求助】ms5.5 licence for linux (2/399) gaussian08 2011-01-26 2011-02-07 10:14:00 by guohuazhong
[Vasp&Me ] 【求助】SAT剪刀算符如何设置 (0/635) happytoko 2011-02-06 2011-02-06 20:46:22 by happytoko
[Vasp&Me ] 【求助】用berry phase计算铁电材料的electric polarization (2/962) fliablepig 2011-01-31 2011-02-06 09:33:37 by valenhou001
[Vasp&Me ] 【求助】Band Structure calculation using Hybrid Functional (1/1104) B.C.Wang 2011-02-05 2011-02-06 09:25:23 by valenhou001
[其他] 【求助】NiF2的功函数是多少? (1/547) riyuecaos 2011-02-01 2011-02-05 22:27:38 by riyuecaos
[Vasp&Me ] 【求助】大家是怎么看待PDOS的? (16/2041) jugengfans 2011-01-23 2011-02-03 04:01:19 by jugengfans
[其他] 【求助】虽知道大牛Wei Suhuai的汉语名字 (3/1834) tfl03 2011-01-27 2011-02-02 23:22:39 by xyzzz986
[MS] 【求助】SORPTION如何模拟脱附曲线 (1/395) sunzhiguo 2011-01-13 2011-02-02 12:12:52 by zyj8119
[QE(Pwsc ] 【求助】按照vasp赝势的cutoff 用ld1.x生成赝势 (2/897) skyscorpioa 2011-01-31 2011-02-02 06:03:46 by skyscorpioa
[MS] 【其他】MS构建晶体结构 (5/1308) yeahnet 2011-01-20 2011-02-01 19:18:55 by ellsaking
[其他] 【求助】DL_POLY 2.9 (2/389) cg陈 2011-01-28 2011-02-01 11:46:44 by lgn
[Vasp&Me ] 【求助】VASP高对称点设置时C坐标与R坐标可以互相转化吗? (2/518) 夕阳西下 2011-01-29 2011-01-30 23:30:34 by phy-liwei
[MS] 【求助】求个能下的MS 5.0或者5.5下载链接 (1/446) zhongde100 2011-01-30 2011-01-30 18:45:21 by zzy870720z
[MS] 【求助】求Beta-Cu2S晶胞原子分数坐标 (6/1664) zcntydyd 2011-01-27 2011-01-30 09:56:48 by zcntydyd
[Vasp&Me ] 【求助】vasp运行停止,不知什么原因 (评阅+1) (2/668) xx2008 2011-01-26 2011-01-30 04:44:21 by jghe
[MS] 【求助】关于表面disordered结构的建模 (7/953) frank_zhan 2011-01-26 2011-01-30 00:05:53 by sunyang1988
[其他] 【求助】咨询 (0/340) 七龙珠 2011-01-29 2011-01-29 18:16:35 by 七龙珠
[MS] 【求助】CIF中的atom_site_occupancy值小于1的意义是什么? (3/2153) zcntydyd 2011-01-28 2011-01-29 10:48:24 by zcntydyd
[其他] 【其他】Linux 集群的搭建    ( 1 2 ) (12/890) qnsyhanjiu 2010-05-26 2011-01-28 20:58:44 by zhangguangping
[Vasp&Me ] 【求助】vasp集群提交任务 (2/549) Gina88 2011-01-24 2011-01-28 19:06:14 by 轻风龙骑士
[MS] 【求助】求 CuS 晶体结构原子坐标 (4/2503) dingwei8108 2011-01-24 2011-01-28 09:55:09 by fu19871111
[Abinit] 【其他】不同操作系统下的abinit下载 (1/551) lzl8181 2011-01-27 2011-01-27 17:51:59 by awmc2008
[MS] 【求助】求Cu2S 晶体结构原子坐标 (0/262) zcntydyd 2011-01-27 2011-01-27 09:59:34 by zcntydyd
[MS] 【求助】Sorption这种情况下该采用什么力场 (1/372) sunzhiguo 2010-12-23 2011-01-26 22:31:40 by alphawei
[MS] 【求助】MS5.5 castep 求助 (2/512) longwangye 2011-01-25 2011-01-26 20:15:36 by longwangye
[MS] 【求助】急:Ni(111)面上怎样用ms建个(根号7X根号7)R30°的单胞 (0/555) zcntydyd 2011-01-26 2011-01-26 13:34:16 by zcntydyd
[Vasp&Me ] 【求助完毕】程序表示什么意思? (5/1651) Gina88 2011-01-25 2011-01-26 11:49:40 by sunyang1988
[MS] 【求助】MS5.5 计算PDOS问题 (2/503) aliceyu 2011-01-25 2011-01-26 10:25:23 by aliceyu
[MS] 【求助】Ni(111)-sqrt(7)*sqrt(7)R19degree单胞怎么构建 (0/283) zcntydyd 2011-01-26 2011-01-26 10:04:59 by zcntydyd
[Siesta& ] 【求助】请问siesta可以批处理吗? (8/930) mika 2011-01-09 2011-01-26 08:24:02 by miaozhang
[MS] 【求助】用DMol3能否模拟催化反应,温度在哪里设置? (3/1721) xiaojivan 2011-01-20 2011-01-25 23:50:35 by charityqi
[QE(Pwsc ] 【求助】pwscf里的cp动力学和cpmd的动力学一样么? (2/723) yoghurt117 2011-01-25 2011-01-25 22:24:07 by goldenfisher
[Vasp&Me ] 【求助】硫原子的能量 (金币≥80)(1/49) zzzal 2011-01-23 2011-01-25 19:00:58 by valenhou001
[Vasp&Me ] 【求助】画态密度图 (7/2305) xiaojie7783 2011-01-13 2011-01-25 13:10:16 by frank_zhan
[MS] 【求助】关于castep中力的测试! (0/280) didi5158 2011-01-23 2011-01-25 09:16:17 by didi5158
[MS] 【求助】结构优化是的问题 (7/2040) wydzyx2003 2011-01-19 2011-01-25 06:25:06 by qphll
[热点前沿 ] 【求助】竞争吸附的问题 (1/1235) 低碳达人 2011-01-11 2011-01-25 06:13:09 by qphll
[其他] 【讨论】有没有人用crystal? (1/382) frank_zhan 2011-01-24 2011-01-24 22:58:01 by beefly
[热点前沿 ] 【求助】密度泛函与界面电子密度 (8/2455) 无名战士 2010-08-31 2011-01-24 19:36:04 by truewz
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