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[热点] 售SCI一区文章,我:8.O.55.1.O.54,科目齐全,可伽急 SX5mJmPWDfOO 2026-11-16 刚刚
【求助】用Material studio算完之后down不回轨迹文件 (1/325) liwenchao 2010-03-29 2010-03-29 10:02:22 by yjcmwgk
[MS] 【求助】优化出错! 2 (2/405) liang7035 2010-03-29 2010-03-29 09:02:20 by liang7035
[Vasp&Me ] 【求助】如何计算晶体极化强度? (0/297) 以诚相待 2010-03-28 2010-03-28 23:19:24 by 以诚相待
[其他] 【原创】什么是科研?! (20/1874) tianlangxingaa 2009-06-28 2010-03-28 23:07:41 by saiholmes
[MS] 【求助】MS unix gateway 安装问题    ( 1 2 ) (13/1112) hongchen973 2010-03-25 2010-03-28 22:15:22 by jphuang_63
[MS] 【求助】Energy cutoff的设置 (4/1096) fcfifa2002 2010-03-26 2010-03-28 21:33:25 by fcfifa2002
[Vasp&Me ] 【求助】求pgf90编译资料 (2/648) yq2240711 2010-03-15 2010-03-28 21:29:53 by lono75
[MS] 【求助】O La Mn 等原子 Castep 优化计算总出错 (0/229) liuziran 2010-03-28 2010-03-28 20:57:54 by liuziran
[Siesta& ] 【求助】基于siesta平台的smeagol (8/1047) yangjun102 2010-03-11 2010-03-28 18:58:42 by yangjun102
[Vasp&Me ] 【求助】vasp安装 (4/537) qnsyhanjiu 2010-03-27 2010-03-28 15:27:56 by lono75
[Vasp&Me ] 【求助】安装VASP错误:找不到-llapack文件 (评阅+2) (4/823) gleerat 2009-11-15 2010-03-28 15:12:44 by lono75
[MS] 【求助】0ptimize cell 问题! (8/815) liang7035 2010-03-28 2010-03-28 14:57:49 by carlaty
[Vasp&Me ] 【求助】vasp中SIGMA的设置问题    ( 1 2 ) (10/1683) hn19870519 2010-03-08 2010-03-28 11:18:07 by hn19870519
[MS] 【求助】紧急,计算的下旋带隙和上旋带隙不同是怎么回事啊 2 (2/423) wholelife 2010-03-26 2010-03-28 09:22:04 by wholelife
[Vasp&Me ] 【求助】求具体如何设置合适的RWIGS值    ( 1 2 ) (11/1730) xiao72379 2010-03-24 2010-03-28 09:15:04 by 1003307944
[MS] 【求助】MS4.0资料拷贝问题? (2/814) dyk325 2010-03-27 2010-03-28 09:13:21 by dyk325
[MS] 【求助】晶体模型导出问题 (评阅+1) (2/376) sd5623 2010-03-27 2010-03-27 23:53:27 by guifan
[Vasp&Me ] 【求助】半金属计算中ismear的选择 (8/1893) jugengfans 2010-02-27 2010-03-27 23:39:38 by 1003307944
[Wien2k& ] 【讨论】关于RLO的问题 (9/916) duanyan 2009-05-13 2010-03-27 23:21:57 by xiaotianzhou
[Wien2k& ] 【求助】如何不用w2web处理INITIALIZE (3/592) xiaotianzhou 2010-03-15 2010-03-27 23:18:22 by xiaotianzhou
[MS] 【求助】在MS中发现一个原子位子上出现Zn0.46Y0.54,不知何意 (7/882) yankai131 2010-03-23 2010-03-27 22:48:21 by icyspace
[MS] 【求助】我在ICSD里查不到GdZn12和Y2Zn17,咋办咧急 (8/938) yankai131 2010-03-23 2010-03-27 22:44:16 by icyspace
[Vasp&Me ] 【求助】LDA问题 (3/1520) puchunying 2010-01-09 2010-03-27 22:29:02 by lisa_wu
[Vasp&Me ] 【求助】用VASP计算石墨烯纳米带(graphene nanoribbons )能带的KPOINTS如何设置? (6/2124) zhjh888888 2010-03-26 2010-03-27 21:00:20 by zhjh888888
[Vasp&Me ] 【求助】用VASP计算氢分子的能量需要的四个输入文件都在,提示说错误,不解?    ( 1 2 ) (15/1394) ethu 2010-01-31 2010-03-27 20:43:21 by 1003307944
[MS] 【求助】唉,出现这个问题了咋办..我想了几个办法都还是不行 (1/391) jiewei 2010-03-27 2010-03-27 20:11:16 by lono75
[MS] 【分享】2009年度Materials Studio分子模拟技术系列专题讲座 (21/3294) xiangqing 2009-04-17 2010-03-27 18:23:31 by minmin8608
[QE(Pwsc ] 【求助】No symmetry (1/273) yy08 2010-03-26 2010-03-27 17:43:51 by goldenfisher
[Abinit] 【讨论】关于ABINIT磁性计算的一些心得 (4/1608) identation 2010-01-10 2010-03-27 17:05:33 by uuv2010
[Vasp&Me ] 【求助】vasp中势的设置 (0/195) lightgjx 2010-03-27 2010-03-27 15:59:20 by lightgjx
[MS] 【求助】十二烷基硫酸钠的MS跑不了? 1 (6/860) shengxiang 2010-03-26 2010-03-27 15:30:43 by pumf
[MS] 【求助】MS中是否可以加溶剂 (4/627) shengxiang 2010-03-27 2010-03-27 15:28:56 by pumf
[Abinit] 【求助】优化和驰豫是一回事吗? (4/1011) leisy 2010-01-21 2010-03-27 14:50:52 by wenyun0876
[Abinit] 【求助】abinit计算的疑问,求高手解决,谢谢 14 (7/797) identation 2009-10-21 2010-03-27 14:49:19 by wenyun0876
[Vasp&Me ] 【求助】vasp (1/397) yueya9113 2010-03-27 2010-03-27 10:01:18 by 锐利的碎片
[Abinit] 【求助】请问在用abinit计算声子散射图的时候? (0/259) wyez 2010-03-27 2010-03-27 09:16:19 by wyez
[Vasp&Me ] 【求助】MS4.4LDA+U计算结果可靠性? (2/406) zhygeng511 2010-03-26 2010-03-27 08:22:23 by zhygeng511
[MS] 【求助】结构分析 (6/1175) caoqigao 2010-03-26 2010-03-27 00:00:59 by cheeka
[MS] 【求助】MS做完动力学后是否能得到Local bond-orientational order parameter? 5 (2/450) 77585218358 2010-03-26 2010-03-26 22:56:23 by 77585218358
[MS] 【求助】问个compass力场比较弱的问题 (1/317) NUPT 2010-03-23 2010-03-26 22:47:18 by qasd
[MS] 【求助】使用CMD跑Discover的时候老出错 (1/302) jiabuda 2010-03-26 2010-03-26 22:38:39 by qasd
[MS] 【求助】如何用castep进行材料的断裂模拟? (2/422) ltwsn 2010-03-26 2010-03-26 22:24:15 by guifan
[其他] 【分享】Why |G+k|^2<Ecut, not |G|^2<Ecut ? (0/189) xirainbow 2010-03-26 2010-03-26 22:12:05 by xirainbow
[Vasp&Me ] 【求助】如何求得合金中某一元素的化学势 (1ST强帖+1)(1/3390) 灯塔守望者 2010-03-26 2010-03-26 22:01:29 by yzcluster
[其他] 【求助】看文献是的声子问题? 4 (1/295) wyez 2010-03-26 2010-03-26 21:09:48 by xirainbow
[其他] 【分享】微机集群组建、优化和管理(二〇〇九年八月二十日,链接更新) (13/1182) wuli8 2009-08-20 2010-03-26 17:09:19 by zxzj05
[Vasp&Me ] 【求助】求split_dos 跟vp (1/339) chuchu6816 2010-03-26 2010-03-26 16:50:42 by marklau
[Abinit] 【求助】请问acell是原胞的acell是设原胞的scale还是晶胞的scale (评阅+1) (2/382) liuhuan2017 2009-11-21 2010-03-26 16:32:20 by hometownlove
[Abinit] 【求助】Abinit 设置    ( 1 2 ) (18/2271) Amay6276 2009-11-22 2010-03-26 16:09:45 by hometownlove
[MS] 【求助】运行RunCASTEP.sh时出错 (3/539) zhang668 2010-03-26 2010-03-26 15:00:20 by zhang668
[其他] 【求助】求氧化物物质的能带宽 8 (1/297) zhangyoufa 2010-03-26 2010-03-26 14:37:18 by aylayl08
[Vasp&Me ] 【求助】VASP的POSCAR    ( 1 2 ) (13/1386) xinqing98 2010-03-15 2010-03-26 14:33:41 by chuchu6816
[MS] 【求助】如何用MS4.4中的CASTEP计算周期性体系的IR???? 20 (0/397) hzfish 2010-03-26 2010-03-26 13:20:25 by hzfish
[MS] 【求助】MS安装    ( 1 2 ) (11/1061) Hector8275 2010-03-16 2010-03-26 13:19:51 by qzhaosdu
[MS] 【求助】在计算的时候,什么时候使用倒空间,什么时候使用实空间? (2/398) yangkunspace 2010-03-26 2010-03-26 12:02:53 by gavinliu7390
[MS] 【分享】使用Materials-studio的CASTEP模块在2009发的文章链接 (16/2369) jlmxtyy 2009-09-23 2010-03-26 10:54:01 by bao_liu823
[MS] 【求助】discover分析pair correlation function出错 如何算配位数    ( 1 2 ) (15/968) xmc8362 2010-03-11 2010-03-26 10:10:20 by xmc8362
[MS] 【求助】杂质形成能-有一点不懂 (2/423) 小臭虫 2010-03-24 2010-03-26 10:09:42 by 小臭虫
[MS] 【求助】极化强度计算 (0/217) 以诚相待 2010-03-26 2010-03-26 10:07:42 by 以诚相待
[Vasp&Me ] 【求助】vasp参数测试问题 (7/848) ddang100 2010-03-23 2010-03-26 09:39:23 by dazao
[Vasp&Me ] 【其他】[讨论]大家认为小虚频影响结果吗 (3/591) huangyc 2010-03-22 2010-03-26 09:21:30 by huangyc
[其他] 【分享】招聘女性兼职主持人于南京主持计算软件培训及交流会议    ( 1 2 3 4 5 6 .. 27 ) (评阅+6) (1ST强帖+1)(269/10888) csfn 2010-03-10 2010-03-26 09:06:42 by zdhlover
[MS] 【求助】磁性元素掺杂问题 (评阅-1) (3/661) nyyuan 2010-03-23 2010-03-26 00:22:31 by xiaohunhun
[Vasp&Me ] 【求助】VASP单机双CPU多核并行CPU效率为什么不高? (5/932) cenwanglai 2010-03-19 2010-03-25 21:48:48 by cenwanglai
[MS] 【下载】First-principles simulation: ideas, illustrations and the CASTEP code (2/1028) guifan 2009-04-05 2010-03-25 21:28:06 by lishufei
[MS] 【求助】求助:dmol如何计算ESR ? 9 (1/267) uuv2010 2010-03-25 2010-03-25 20:40:13 by uuv2010
[MS] 【求助】MS3如何画碳管? 5 (1/313) nanohappyyou 2010-03-25 2010-03-25 20:21:28 by lwg020810
[MS] 【求助】dmol计算c3对称性分子报错Unable to construct rotation matrix 3 (4/558) uuv2010 2010-03-25 2010-03-25 20:06:25 by 漂泊四方
[MS] 【求助】新手求助 关于dspp (3/649) 小袋子的秘密 2010-03-25 2010-03-25 18:50:41 by uuv2010
[MS] 【求助】dmol3找对称性 (0/267) number1xu 2010-03-25 2010-03-25 18:35:04 by number1xu
[MS] 【求助】dmol3可以计算晶体表面弛豫么 (2/459) liujie5631 2010-03-01 2010-03-25 18:04:07 by uuv2010
[Vasp&Me ] 【其他】VASP的兄弟 (2/372) chuchu6816 2010-03-25 2010-03-25 17:47:58 by xirainbow
[Vasp&Me ] 【求助】Error EDDAV : call to ZHEGV failed 的问题 (8/1789) lizhentc 2010-03-16 2010-03-25 16:41:17 by lizhentc
[MS] 【求助】DOS图中fermi能级以上部分的相互作用有没有意义? 5 (5/1012) pengge 2010-03-25 2010-03-25 16:32:47 by uuv2010
[MS] 精华I:  【原创】redhat5下用Torque2.3管理MS4.4任务队列 (34/5947) veryman 2009-04-13 2010-03-25 14:40:39 by aylayl08
[MS] 【求助】castep算phonons谱的机子配置问题 3 (3/551) zhanping 2010-03-24 2010-03-25 14:00:28 by zhang668
[其他] 【求助】用Gulp拟合势参数 (1/407) congmingbing 2010-03-23 2010-03-25 12:54:47 by qphll
[MS] 【求助】如何用castep计算磁性? 2 (1/342) huangheysu 2010-03-25 2010-03-25 11:48:26 by zhang668
[其他] 【求助】碳纳米管的管径 2 (2/611) yanzi8551 2010-01-10 2010-03-25 11:33:15 by 361997417
[MS] 【求助】一个弱弱的问题,请问如何将一个文本文件导入到MS中进行结构调整,急 (评阅+1) (3/507) 1984mjx 2009-11-25 2010-03-25 11:30:18 by 1984mjx
[MS] 【求助】任务提交服务器算了几天,电脑死机,重启后serve里不显示任务了,计算是否能� 5 (1/241) sunny8847 2010-03-25 2010-03-25 11:27:43 by sunny8847
[MS] 【求助】过渡元素氧化物计算 (6/908) qgqgrm 2010-03-24 2010-03-25 11:13:57 by huangheysu
[MS] 【求助】MS速度慢的原因    ( 1 2 ) (12/1590) whb2477 2009-12-21 2010-03-25 11:01:19 by li5237001
[MS] 【求助】请问MS做结构优化可靠性多大    ( 1 2 ) (12/1720) zhang668 2010-03-23 2010-03-25 10:58:45 by zhang668
[MS] 【求助】请高手指点CASTEP优化ZnO结构    ( 1 2 ) (10/863) wwj1982770771 2010-03-24 2010-03-25 09:24:33 by carlaty
[MS] 【求助】castep 中orbital数目的问题 5 (0/198) wanglianli136 2010-03-24 2010-03-24 21:40:11 by wanglianli136
[QE(Pwsc ] [专家] 【求助】scf的计算出的压强与晶向的选取有关吗? (4/869) dxcharlary 2010-03-23 2010-03-24 21:10:01 by goldenfisher
[MS] 【求助】Dmol可能进行有限温度下的 分子动力学模拟? 6 (4/918) aaq2800 2010-03-24 2010-03-24 20:55:03 by awmc2008
[MS] 【求助】怎样用CASTEP计算晶体的cohesive energy (5/1008) nyoxd 2010-01-01 2010-03-24 20:51:35 by awmc2008
[其他] 【其他】请问第一性原理方法都包含哪些具体的方法    ( 1 2 ) (12/2134) haichun.pu 2010-02-02 2010-03-24 19:52:09 by wxyuer
[Vasp&Me ] 【求助】lev00处理电子密度时输入的原子的格式? (2/440) yq2240711 2009-11-13 2010-03-24 19:47:26 by shalier
[Siesta& ] 【求助】关于siesta3.0并行 编译的问题 20 (5/1010) pengdou 2010-01-13 2010-03-24 19:23:33 by hadone
[MS] 【求助】如何向超胞中加入H离子?    ( 1 2 ) 1 (15/1304) TYHB 2009-09-23 2010-03-24 18:41:04 by yangkunspace
[其他] 【求助】关于第一性原理 中如何设置short-circuit边界条件问题 (0/206) lightgjx 2010-03-24 2010-03-24 16:02:01 by lightgjx
[Vasp&Me ] 【求助】POTCAR势库 (2/515) sjtuwyf 2010-03-22 2010-03-24 15:22:24 by sjtuwyf
[MS] 【求助】安装成功却无法使用    ( 1 2 ) (10/1376) yusi335 2010-03-19 2010-03-24 14:56:33 by li5237001
[MS] 【求助】怎样计算费米能级。。。。求助高手解惑!! (2/532) yankai131 2010-03-24 2010-03-24 14:46:23 by sunny8847
[其他] 【求助】什么是conductivity mismatch【完结】 (0/243) zhangguangping 2010-03-24 2010-03-24 13:51:13 by zhangguangping
[Siesta& ] 【求助】请问TS.ReplicateA1Left选项 (3/666) wolfshow 2009-11-23 2010-03-24 11:43:07 by zhangguangping
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