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[热点] 小论文投稿 必上岸168 2025-12-14 刚刚
[MS] 有人做二氧化钛掺杂第一性原理计算的吗 (5/1610) 飘在空中的雨 2011-07-04 2011-07-06 16:07:18 by 小小正钛
[其他] 第一性原理版2011年上半年工资发放贴 (评阅+5) (3/594) zzy870720z 2011-06-24 2011-07-05 22:35:39 by ice_rain
[MS] 【求助】求教ms的三个问题 (7/1486) ramble81 2010-04-25 2011-07-05 21:16:05 by caihe605163
[MS] 【求助】dmol如何来计算团簇真空能级 (2/567) shengfengyu 2011-03-02 2011-07-05 21:12:27 by caihe605163
[MS] 【求助】计算功函数,如何考虑固定原子 (4/1082) shengfengyu 2011-03-08 2011-07-05 20:47:21 by caihe605163
[Abinit] [求助]linux 版本Abinit 安装问题 (2/939) lei0819 2011-05-17 2011-07-05 20:46:26 by souledge
[其他] [关贴]宏剑公司最新学习资料 (0/326) beyondstar 2011-07-05 2011-07-05 17:31:56 by beyondstar
[Vasp&Me ] VASP计算过程中出错的原因及解决办法汇总 (评阅+2) (0/958) zxg_far 2011-07-04 2011-07-04 13:08:34 by zxg_far
[Vasp&Me ] 表面 (2/277) kmw.8668 2011-06-24 2011-07-04 10:20:39 by wei.ji
[其他] 2011研究生暑期学校有关于第一性原理的吗? (8/1400) dhong2010 2011-06-27 2011-07-04 10:17:40 by wei.ji
[MS] 【求助】表面吸附原子的位置问题! (9/2790) shxincui518 2010-10-25 2011-07-03 18:32:37 by yuhuashi1
[Vasp&Me ] 【求助】求教化合物团簇悬挂键的饱和问题 (6/1265) jimuchun 2010-09-20 2011-07-03 09:48:12 by lixiao85
[Siesta& ] 【求助】从单晶中挖出的纳米线表面上存在大量的悬挂键该如何处理? (3/852) 肌肉博士 2010-12-27 2011-07-03 09:45:42 by lixiao85
[其他] 有没有time-dependent DFT软件算spin-polarized的? (7/1188) goaliman 2011-06-26 2011-07-02 23:02:46 by putian
[Vasp&Me ] vasp.4与vasp.5运行Ni考虑自旋后PROCAR的occ不同 (评阅+1) (0/537) maomao7910 2011-07-01 2011-07-01 22:57:32 by maomao7910
[Vasp&Me ] VASP开发小组的Dr. Martijn Marsman行程追踪 (评阅+3) (2/693) lxmn 2011-06-29 2011-07-01 21:50:37 by uuv2010
[Vasp&Me ] Bader分析原子磁矩是什么原理? (1/1161) cenwanglai 2011-06-22 2011-07-01 17:06:00 by huagai
[Vasp&Me ] 有人计算过压磁效应或者磁致伸缩效应吗? (4/1557) byin 2011-06-22 2011-07-01 17:05:36 by huagai
[MS] 【求助】XRD refinement (2/526) mountwar 2011-03-29 2011-07-01 10:00:17 by iamikaruk
[版务] [关贴]二零一一年六月份版主值日报到帖    ( 1 2 3 ) (评阅+5) (29/1081) youzhizhe 2011-06-01 2011-07-01 08:49:18 by uuv2010
[Siesta& ] 【求助】MS和ATK中的优化都有什么差别。 (13/1566) 秋猫 2011-02-18 2011-06-30 19:32:06 by youzhizhe
[MS] [关贴]【求助】有做二氧化钛吸附第一性原理计算的吗    ( 1 2 ) (12/1267) guolianshun 2010-08-15 2011-06-30 17:06:15 by chensxxy
[MS] 【求助】晶界优化出错求助 (4/1078) singlecat 2010-11-15 2011-06-30 16:06:38 by userhung
[Siesta& ] 为什么用ATK做出的能带结构和书上的差别那么多 (1/443) zrunnerup 2011-06-30 2011-06-30 12:52:23 by valenhou001
[MS] 请问如何用MS给纳米线建模? (0/1557) wangziyan3 2011-06-29 2011-06-29 09:17:46 by wangziyan3
[MS] 【求助】小分子扩散 (7/904) 5858797 2010-11-23 2011-06-28 19:58:50 by rzhheart
[QE(Pwsc ] 【求助】integrated local density of states 的单位是什么啊? (1/948) skyscorpioa 2011-03-22 2011-06-28 10:31:42 by 蓝冰黎
[MS] 关于材料的熔点 (0/1342) 尚武精神 2011-06-28 2011-06-28 10:21:55 by 尚武精神
[其他] 国防科学技术大学“高能量密度物理”研究生暑期学校 (评阅+3) (1/307) goldenfisher 2011-06-27 2011-06-27 18:51:58 by csfn
[MS] 【求助】掺杂后算得能量的禁带宽度为0.004ev,是不是成导体了,怎么这么小? (9/1706) liuy1235 2011-04-03 2011-06-25 18:00:54 by vv_china
[MS] 【求助】COSTEP计算的时候,禁带宽度的值在那可以知道? (8/1117) liuy1235 2011-03-10 2011-06-25 13:04:37 by liuy1235
[其他] 【活动】2011年6月28-30日在中科院半导体所举办VASP培训班召集帖! (35/2407) 贺仪 2011-06-20 2011-06-24 16:01:38 by 贺仪
[Siesta& ] 【求助】siesta 可以计算输运性质吗? (3/840) 贺仪 2011-03-01 2011-06-24 09:40:16 by 贺仪
[其他] 投票:  第一性原理版关于专家顾问工资问题的讨论 (评阅+5) (3/867) zzy870720z 2011-06-23 2011-06-24 02:47:57 by identation
[其他] 【求助】请教虫友, 戴尔 T710的噪音大不大? (14/2226) 老虎大王 2011-04-15 2011-06-23 19:08:41 by valenhou001
[MS] 怎样识别电子共轭? (0/489) yufengjiayou 2011-06-23 2011-06-23 10:05:34 by yufengjiayou
[Siesta& ] 【求助】Siesta手册和ATK手册 (8/1955) tiantian2921 2011-03-15 2011-06-23 09:54:36 by zrunnerup
[其他] 【其他】一年内有这样成果的一个国家重点实验室够格吗    ( 1 2 ) (15/1891) aelei 2011-04-16 2011-06-22 20:53:28 by lbambool
[Vasp&Me ] 如何控制内存需求 (12/2153) nkleof 2011-06-17 2011-06-22 17:08:10 by nkleof
[其他] 重金求TBMD CODE (0/383) beyondstar 2011-06-21 2011-06-21 13:10:09 by beyondstar
[MS] 【讨论】无机无机杂合物半导体计算讨论 (17/1732) lbambool 2010-12-14 2011-06-21 12:00:01 by nodding
[MS] 【求助】Materials Studio 5.0 linux 运行出错 (4/1284) suyi204601 2010-10-23 2011-06-20 16:52:31 by 04nylxb
[MS] 【求助】castep计算问题 (3/745) ramble81 2011-01-10 2011-06-20 13:04:34 by lixiao85
[MS] [关贴]计算 (0/397) 朱雪婷 2011-06-20 2011-06-20 09:16:09 by 朱雪婷
[Abinit] 关于能带画图问题。 (8/1599) ridge8888 2011-06-16 2011-06-19 17:56:54 by 小草阳
[Vasp&Me ] 第一性原理的出路 (8/1410) 胡同学 2011-06-19 2011-06-19 16:37:18 by 胡同学
[MS] 【求助】请问castep软件能否计算钢铁材料中的固溶现象 (2/329) aelei 2010-10-31 2011-06-19 14:41:51 by aelei
[其他] 【求助】关于semimetal和degeneration semiconsuctor (3/493) duanyan 2010-11-19 2011-06-18 21:48:47 by longwangye
[Vasp&Me ] 求助帖中图片 (0/840) sxjsn1 2011-06-17 2011-06-17 15:56:11 by sxjsn1
[其他] 纳米材料的光学特性模拟软件 (0/424) 学员2eZz12 2011-06-17 2011-06-17 13:10:35 by yzzzwei
[热点前沿 ] 投票:  在结构优化成功后, 计算电子性质出现无法收敛的情况大家一般怎么处理 27 (金币≥50)(4/197) franch 2011-04-28 2011-06-17 06:48:58 by identation
[MS] Dmol3是周期性的? (2/747) aaq2800 2011-06-16 2011-06-16 14:18:14 by aaq2800
[MS] 【求助】MS5.5集群安装问题 (6/1042) 学员z4kOrB 2011-03-15 2011-06-15 08:50:37 by jluzzw
[Wien2k& ] 【讨论】AFM设置及计算问题 (7/1574) 小胖妹yz 2009-07-16 2011-06-14 21:28:32 by 学至老
[Siesta& ] 【求助】关于ATK优化问题 (5/1213) kaypu 2010-06-09 2011-06-14 18:28:31 by 328756249
[Vasp&Me ] 收敛标准 (6/1074) kmw.8668 2011-06-10 2011-06-13 17:30:57 by liuhuimeiwoo
[Abinit] GW 方法可以算出能量, 用GW可以优化结构吗 (1/542) provels 2011-06-10 2011-06-12 20:32:05 by lvjian8596
[MS] 全氟化合物的计算 (0/459) convenient 2011-06-12 2011-06-12 09:52:03 by convenient
[热点前沿 ] 复杂纳米结构建模问题 (2/955) liangpei 2011-06-11 2011-06-12 00:39:46 by liangpei
[MS] [关贴]是秘密吗??? (0/247) yufengjiayou 2011-06-11 2011-06-11 16:56:02 by yufengjiayou
[其他] 第十一届量子化学会议 (8/791) convenient 2011-06-10 2011-06-11 13:48:35 by yjcmwgk
[Abinit] 压电性 MS Abinit (2/1237) Andyzd 2011-06-10 2011-06-11 00:47:13 by 白衣
[MS] 【求助】水滑石(LDH,Layered double hydroxide)用MS模拟时的分数坐标 (14/3542) xjxj1xjxj 2010-11-12 2011-06-10 10:55:53 by piaocjj
[MS] 【求助】向服务器提交含特定原子的任务总是失败:Failure in writing file to gateway (20/2085) xmc8362 2010-07-15 2011-06-10 09:57:58 by xmc8362
[Vasp&Me ] stoner instability/stoner criterion (2/1706) jolin_123 2011-06-08 2011-06-09 16:52:40 by identation
[MS] MS模拟退火 (6/3362) 朱雪婷 2011-06-04 2011-06-09 13:40:08 by 朱雪婷
[Abinit] 【求助】求助安装abinitbandstructuremaker.py? (3/769) frank_zhan 2010-10-29 2011-06-08 20:04:25 by kcg001kcg
[Vasp&Me ] 铁磁和反铁磁时磁矩有变化么? (3/907) jolin_123 2011-06-07 2011-06-08 19:46:57 by wenjlu
[其他] 怎么学习第一性原理 (0/642) ruoshuang 2011-06-08 2011-06-08 15:22:30 by ruoshuang
[Vasp&Me ] 计算功函时,如何解决超胞大小对于费米能级的影响? (0/491) first_yg 2011-06-08 2011-06-08 09:59:42 by first_yg
[MS] 【求助】关于表面吸附模拟中温度设定的问题 (金币≥50)(2/79) jdlongbing 2010-04-23 2011-06-07 15:34:25 by houfeifan
[热点前沿 ] 关于VASP自选耦合态密度的计算 (0/388) beyondstar 2011-06-07 2011-06-07 11:41:37 by beyondstar
[Abinit] 【求助】关于Born effective charge的问题 (3/1487) yy08 2010-10-31 2011-06-06 00:47:40 by iamikaruk
[Vasp&Me ] 【求助】vasp做表面结构    ( 1 2 ) (11/1614) chiqiong 2010-09-15 2011-06-04 09:07:12 by bnliu
[MS] [关贴]模拟 (1/361) 朱雪婷 2011-06-03 2011-06-03 21:21:31 by wzbhit
[MS] 哪个老板单独买了castep呢,有吗? (金币≥1)(6/125) zsl_321123 2011-06-02 2011-06-03 13:31:26 by njuswj
[MS] castep 建模的掺杂问题    ( 1 2 ) (11/2176) mk1599 2011-04-22 2011-06-02 15:50:34 by dalongmao
[MS] 关于potential energy和migtion energy (1/689) wwgaochao 2011-06-02 2011-06-02 12:41:45 by ?@?笑笑
[MS] 【求助】castep计算出错,spin-polarized (2/1085) seek269 2010-12-11 2011-06-02 11:22:29 by seek269
[MS] 关于掺杂 (5/771) 460104898 2011-05-30 2011-06-02 10:32:37 by x163_yu
[MS] 【求助】这是什么问题啊?怎么解决? (7/768) cailugang 2010-12-03 2011-06-02 09:31:05 by fengya0785
[MS] 【求助】MS5计算多次失败 (6/936) zzjzjnb 2010-11-28 2011-06-01 20:41:55 by lixiao85
[热点前沿 ] 能量低就意味着相变一定发生吗? (6/1067) babaleo 2011-05-30 2011-06-01 16:51:42 by dxcharlary
[MS] 【求助】表面悬挂键问题 (5/2454) shelay 2011-04-14 2011-06-01 16:19:40 by reddyzyy
[MS] 【求助】能带结构 态密度图 电荷结构图以及光学性质分析    ( 1 2 ) (18/2808) x163_yu 2011-04-11 2011-06-01 13:30:04 by 小草阳
[MS] 【求助】用castep如何画出计算静电势分布 (11/3157) yaodu 2011-04-07 2011-06-01 11:22:50 by dujunhui
[版务] [关贴]二零一一年五月份版主值日报道帖    ( 1 2 3 4 ) (评阅+5) (金币≥65535)(36/101) youzhizhe 2011-05-01 2011-05-31 18:57:53 by ellsaking
[Vasp&Me ] VASP的计算结果,都有哪些处理工具啊? (7/1807) dyc_2008 2011-05-24 2011-05-31 17:39:32 by enola
[其他] 多因素实验设计 求教 (1/676) songzi1030 2011-05-30 2011-05-31 16:52:32 by 枫菱飘落
[其他] turbomole能算晶体的能带和态密度吗? (0/368) scq123 2011-05-31 2011-05-31 16:38:41 by scq123
[MS] 收敛完成后,怎样判断其结果是合理的? (6/700) Tea_Candy 2011-05-27 2011-05-31 16:32:39 by Tea_Candy
[MS] 【求助】关于DMOL中温度的设定问题 (2/593) hyliu0618 2009-10-07 2011-05-31 12:32:34 by yasistar
[MS] 【求助】MS5.0计算时需要联网吗 (5/1124) 飘在空中的雨 2011-04-05 2011-05-31 10:28:53 by zzy870720z
[MS] 有人做过MS的castep模块计算对内存的需求测试么 (0/488) chenweiguang 2011-05-31 2011-05-31 10:00:22 by chenweiguang
[MS] 【求助】Castep计算结果完成后,MS就打不开了 (7/1336) lhjms 2010-05-29 2011-05-30 20:52:47 by mingflower
[Vasp&Me ] 讨论下轨道上电荷计算问题 (0/243) hakuna 2011-05-30 2011-05-30 18:28:25 by hakuna
[MS] 关于碳纳米管振动态密度分析问题 (3/1045) wdliwei 2011-05-23 2011-05-30 16:28:43 by xiamg
[Abinit] 改进嵌入原子法-Modified Embedded Atom Method (3/1036) haode22 2011-05-29 2011-05-30 14:43:36 by jsheng5059
[Vasp&Me ] 半导体带隙 (9/1746) tider 2011-05-26 2011-05-29 17:34:39 by tider
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