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[热点] 过年走亲戚时感受到了所开私家车的鄙视链 瞬息宇宙 2026-02-19 刚刚
[Vasp&Me ] 【求助】vasp编译问题，请自己动手安装成功的人回复！ (9/2924) taijifeng 2011-01-16 2011-02-16 20:19:15 by ellsaking
[其他] 【求助】第一性原理 (3/1048) 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 (2/586) 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 (2/605) xiaojivan 2011-02-16 2011-02-16 11:31:26 by xiaojivan
[Vasp&Me ] 【求助】关于GW计算 (0/292) vboyz 2011-02-15 2011-02-15 21:24:55 by vboyz
[QE(Pwsc ] 【求助】虚晶近似！ (2/1382) 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 (16/1012) 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！ (1/569) 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？ (0/617) xiaotianzhou 2011-02-15 2011-02-15 15:15:59 by xiaotianzhou
[MS] 【求助】求助-ms中的总能量 (1/937) 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？ (4/358) zhenfeili 2011-02-14 2011-02-14 16:54:22 by bingmou
[其他] 【求助】ECC与非ECC内存 (1/1404) 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) (2/477) cenwanglai 2011-02-13 2011-02-14 12:55:00 by youzhizhe
[Wien2k& ] 【求助】求助 pbs模式的 .machines文件 (1/443) 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) (8/1374) 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 (6/1285) 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) (24/1067) zzy870720z 2011-01-23 2011-02-13 10:42:04 by sunyang1988
[MS] 【求助】ms5.5 安装 (1/485) 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 (1/618) 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.” (4/732) xdr 2011-02-11 2011-02-12 18:40:03 by xdr
[MS] 【求助】赝势的选取问题！ (9/2242) 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 (0/798) 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 (1/278) happytoko 2011-02-10 2011-02-11 15:37:27 by happytoko
[Siesta& ] 【求助】高电导态 低电导态 (5/625) 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) (12/1246) 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 (5/2331) 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 (3/942) 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？ (2/1150) 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 (4/586) 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 (1/679) enola 2011-02-06 2011-02-08 13:41:59 by enola
[其他] 【求助】一篇硕士论文！ (6/818) 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 (4/878) lishourui111 2010-12-10 2011-02-07 13:49:36 by 尹珺加油
[MS] 【求助】自旋设置问题 (2/385) 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 (2/552) 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？ (1/462) 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 ) (138/4041) 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 ) (10/3934) 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 (6/1656) 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？ (4/1551) 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 (3/782) 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 (0/455) zcntydyd 2011-02-07 2011-02-07 10:58:37 by zcntydyd
[MS] 【求助】ms5.5 licence for linux (2/323) 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 (0/595) 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 (2/868) fliablepig 2011-01-31 2011-02-06 09:33:37 by valenhou001
[Vasp&Me ] 【求助】Band Structure calculation using Hybrid Functional (1/1042) 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？ (1/494) 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？ (16/1728) 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 (3/1578) tfl03 2011-01-27 2011-02-02 23:22:39 by xyzzz986
[MS] 【求助】SORPTION如何模拟脱附曲线 (1/341) 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 (2/837) skyscorpioa 2011-01-31 2011-02-02 06:03:46 by skyscorpioa
[MS] 【其他】MS构建晶体结构 (5/1010) yeahnet 2011-01-20 2011-02-01 19:18:55 by ellsaking
[其他] 【求助】DL_POLY 2.9 (2/320) 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？ (2/427) 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 (1/369) 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 (6/1383) 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) (2/599) 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 (7/828) frank_zhan 2011-01-26 2011-01-30 00:05:53 by sunyang1988
[其他] 【求助】咨询 (0/280) 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？ (3/1901) zcntydyd 2011-01-28 2011-01-29 10:48:24 by zcntydyd
[其他] 【其他】Linux 集群的搭建    ( 1 2 ) (12/701) qnsyhanjiu 2010-05-26 2011-01-28 20:58:44 by zhangguangping
[Vasp&Me ] 【求助】vasp集群提交任务 (2/458) 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 (4/2234) 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 (1/486) 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 (0/226) 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 (1/313) sunzhiguo 2010-12-23 2011-01-26 22:31:40 by alphawei
[MS] 【求助】MS5.5 castep 求助 (2/381) 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 (0/518) 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？ (5/1281) Gina88 2011-01-25 2011-01-26 11:49:40 by sunyang1988
[MS] 【求助】MS5.5 计算PDOS问题 (2/403) 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 (0/231) zcntydyd 2011-01-26 2011-01-26 10:04:59 by zcntydyd
[Siesta& ] 【求助】请问siesta可以批处理吗？ (8/788) 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？ (3/1524) 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？ (2/640) 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 (7/1930) xiaojie7783 2011-01-13 2011-01-25 13:10:16 by frank_zhan
[MS] 【求助】关于castep中力的测试！ (0/249) didi5158 2011-01-23 2011-01-25 09:16:17 by didi5158
[MS] 【求助】结构优化是的问题 (7/1670) 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 (1/1152) 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? (1/320) 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 (8/2021) 无名战士 2010-08-31 2011-01-24 19:36:04 by truewz
[MS] [关贴]【求助】审稿人的这两个问题怎么回答 (2/804) Julie9563 2011-01-23 2011-01-23 21:54:37 by smilehhm
[MS] 【求助】castep计算应力应变曲线结果文件中的两个stress tensor (5/3520) wanglianli136 2010-01-06 2011-01-23 21:42:47 by 25351048
[版务] [关贴]【其他】二零一一年一月份版主值日报道帖    ( 1 2 3 ) (评阅+3) (26/934) zzy870720z 2011-01-01 2011-01-23 20:46:39 by mazuju028
[Vasp&Me ] 【求助】atomeye软件谁有呢 (1/370) ustbwgs 2011-01-22 2011-01-23 20:22:58 by y1ding
[Vasp&Me ] 【求助】K点设置问题 (3/673) taishasa 2011-01-22 2011-01-23 17:46:39 by taishasa
[Vasp&Me ] 【求助】计算带结构 (3/426) xx2008 2011-01-21 2011-01-23 15:02:42 by qiqi2926
[Siesta& ] [关贴]【求助】siesta的安装请教 (0/233) meimeinn 2011-01-23 2011-01-23 11:53:28 by meimeinn
[Vasp&Me ] 【求助】结构优化与静态计算的INCAR 的参数设置 (6/3399) xx2008 2011-01-19 2011-01-23 08:45:39 by songdewang
[其他] 【求助成功】求文献一枚。。。http://pubs.acs.org/doi/pdfplus/10.1021/jz100418p (1/433) qiqi2926 2011-01-22 2011-01-22 23:35:50 by sunyang1988
[Vasp&Me ] 【求助】谢谢 (1/193) xx2008 2011-01-20 2011-01-22 16:47:06 by 4010808
[MS] 【求助】怎样找castep结果中的原子位置 (0/303) 随心意 2011-01-22 2011-01-22 15:12:19 by 随心意
[MS] 【求助】如何设置网络回环啊 (15/2687) 水之源 2011-01-18 2011-01-22 14:07:54 by lbambool
[MS] 【求助】castep 搜索过渡态成功后，怎样确认这个过渡态是正确的？ (6/2801) jdy19862002 2010-12-31 2011-01-22 10:33:21 by jdy19862002
[其他] 【求助】稀土元素光谱计算方法 (5/2580) jsheng5059 2011-01-19 2011-01-21 18:45:30 by jsheng5059
[MS] 【求助】DMOL优化构型 (0/207) xiaoboy185 2011-01-21 2011-01-21 16:53:33 by xiaoboy185
[Vasp&Me ] 【求助】求助如何用vasp算应变和应力的关系 (2/1970) hiyangyue 2011-01-20 2011-01-21 16:08:53 by 虾米学习
[MS] 【求助】spin density (2/554) dlthl 2011-01-11 2011-01-20 20:58:30 by goldenfisher
[QE(Pwsc ] 【求助】生成赝式时出现“jjs wrong” 输入文件如下 (7/1109) minmin_0082003 2011-01-14 2011-01-20 20:56:37 by goldenfisher
[MS] 【求助】castep 光学性质计算    ( 1 2 ) (18/2458) spur 2011-01-10 2011-01-20 19:00:12 by awmc2008
[MS] 【其他】MS打开cif文件 (1/1885) myyeah123 2011-01-20 2011-01-20 18:39:45 by xianggui7895
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