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    [热点] 2024 - Redox‐Active Ligands asymmsyn 2026-02-05 刚刚
    [MS] 【讨论】体系能量 (7/441) liujie1003 2009-12-15 2009-12-15 22:12:36 by liujie1003
    [Vasp&Me ] 【求助】单机多核微机上,设置那些才能使用多核运行VASP (8/1453) wonderflyer 2009-12-11 2009-12-15 19:53:44 by cenwanglai
    [MS] 【求助】k-points的疑问 (2/255) jdy19862002 2009-12-15 2009-12-15 19:15:22 by jdy19862002
    [Vasp&Me ] 【求助】节点死机怎么看出来 (2/181) 学员UKbkc5 2009-12-15 2009-12-15 18:21:44 by xijinyang
    [MS] 【求助】castep求助,体系是Mn4Si7,想确定材料是n型还是p型    ( 1 2 ) (13/1315) zhaoge 2009-11-18 2009-12-15 16:08:41 by zhaoge
    [MS] 【求助】MS安装    ( 1 2 ) (12/679) lixxyyzzz 2009-11-13 2009-12-15 11:16:56 by lixxyyzzz
    [MS] 【求助】切面时要注意什么呀?切面后计算的k点 (1/437) jdy19862002 2009-12-15 2009-12-15 10:54:25 by xirainbow
    【求助】在MS里面能否将非周期性结构直接导入晶格 (评阅+1) (2/193) dragon5061 2009-12-14 2009-12-15 05:22:56 by liujie1003
    [Vasp&Me ] 【讨论】basis set不同,计算得到的单分子的unoccupied states会不同吗? (0/205) WATERpml 2009-12-15 2009-12-15 00:14:40 by WATERpml
    [Siesta& ] 【求助】TBTrans编译问题 1 (评阅+1) (6/626) kgdu 2009-12-05 2009-12-14 23:03:52 by kgdu
    [MS] 【求助】关于MS reflex里计算结果的导出。 18 (5/383) dreampursuer 2009-12-10 2009-12-14 22:07:45 by dreampursuer
    [MS] 【讨论】MS4.4安装问题 (1/286) dickli2008 2009-12-14 2009-12-14 18:38:27 by qasd
    [MS] 【求助】Al3+替换TiO2中的Ti4+形成固溶体的建模 (0/218) jdy19862002 2009-12-14 2009-12-14 16:35:05 by jdy19862002
    [MS] 【求助】固溶体的建模 (2/318) shelay 2009-07-10 2009-12-14 16:07:44 by jdy19862002
    [MS] 【求助】优化完晶胞后,计算能量 LDA+U 谢谢! (3/512) jdy19862002 2009-12-14 2009-12-14 16:05:32 by 老虎大王
    [MS] 【求助】ms 建层问题 4 (4/616) w2056275 2009-12-09 2009-12-14 15:10:58 by w2056275
    [MS] 【求助】zno 建模 (4/585) wydzyx2003 2009-12-04 2009-12-14 15:04:33 by wydzyx2003
    [MS] 【求助】能带直接或间接问题 (2/222) 姚姗姗 2009-12-14 2009-12-14 14:23:27 by netx_ray
    [Vasp&Me ] 【求助】vaspview软件 16 (7/737) lishufei 2009-12-13 2009-12-14 12:26:49 by wangzg9292
    [MS] 【求助】MS中怎样打开Linux下的轨迹文件 (5/592) luyongan12 2009-12-10 2009-12-14 12:18:44 by luyongan12
    [MS] 【讨论】晶胞中取原胞 (8/660) chzhmei 2009-12-02 2009-12-14 09:52:16 by wanfei
    [Vasp&Me ] 【求助】表面吸附 2 (3/392) 子虚乌有5388 2009-12-13 2009-12-14 09:36:17 by wanfei
    [MS] 【求助】Dmol3轨道和Castep轨道的不同 (1/415) gaussian08 2009-12-13 2009-12-14 08:35:04 by aaq2800
    [MS] 【求助】关于FM和AFM计算的疑问 7 (6/790) identation 2009-12-07 2009-12-14 08:25:33 by goodtimega
    [Vasp&Me ] 【求助】反铁磁计算结果疑问 (8/774) ddang100 2009-12-10 2009-12-14 04:29:29 by goodtimega
    [Vasp&Me ] 【求助】hit a member that was already found in another star ,VASP错误    ( 1 2 3 ) (21/625) calos818 2009-12-11 2009-12-14 00:19:29 by bingmou
    【求助】如何分析掺杂的成键态和反键态 2 (5/968) hbl626 2009-07-21 2009-12-13 22:57:30 by ice_rain
    [MS] 【求助】hcp结构金属,加压优化如何设置压力 (5/592) fangyongxinxi 2009-12-13 2009-12-13 22:57:20 by watermall
    [其他] 【求助】求助晶体学手册 (0/115) yxl7016 2009-12-13 2009-12-13 20:22:53 by yxl7016
    [Vasp&Me ] 【求助】Vasp优化的温度 (2/231) xiaomizz22 2009-12-13 2009-12-13 20:13:48 by xiaomizz22
    [MS] 【求助】工作站与服务器 (5/496) hedge 2009-12-12 2009-12-13 19:40:05 by 老虎大王
    [MS] 【求助】castep如何加压力 (7/739) btvipvip 2009-12-13 2009-12-13 17:49:50 by encke
    [MS] 【讨论】castep 使用中的几个问题 (0/200) btvipvip 2009-12-13 2009-12-13 16:48:13 by btvipvip
    【转帖】如何配置MS4.x的Cluster并行计算 (6/1202) wuli8 2009-06-20 2009-12-13 16:28:53 by zdhlover
    [MS] 【讨论】castep 算磁性initial spin怎么设置 (2/479) btvipvip 2009-12-13 2009-12-13 15:55:06 by btvipvip
    [MS] 【求助】计算+3价金属掺杂到TiO2中,求助 (3/361) jdy19862002 2009-12-13 2009-12-13 15:37:31 by identation
    [MS] 【求助】我在用远程计算时,怎么castep计算成功,怎么没有结果 5 (0/123) wyez 2009-12-13 2009-12-13 14:37:32 by wyez
    [MS] 【分享】在双cpu单机上linux操作系统下并行计算castep (14/1896) 顺水 2009-08-16 2009-12-13 11:49:34 by zdhlover
    [MS] 【求助】对晶胞进行优化,大家看我是否正确,谢谢 (5/582) jdy19862002 2009-12-12 2009-12-13 10:17:34 by jdy19862002
    [MS] 【讨论】castep这个软件怎么样 (5/587) btvipvip 2009-12-09 2009-12-13 08:53:42 by btvipvip
    [MS] 【讨论】castep计算理论总结 (评阅+2) (6/1668) btvipvip 2009-12-10 2009-12-13 08:51:31 by btvipvip
    [MS] 【求助】MS (1/191) wthpl 2009-12-10 2009-12-13 08:37:40 by quangel
    [MS] 【求助】MS4.4 linux下安装失败的问题    ( 1 2 ) (14/887) zdhlover 2009-12-02 2009-12-13 08:36:12 by quangel
    [MS] 【求助】怎么用castep计算O2(氧气)的形成能,态密度?    ( 1 2 ) (11/1398) okhere8815 2009-12-10 2009-12-13 08:26:28 by identation
    [MS] 【讨论】超胞几何优化结果应取哪个能量值? (3/455) okhere8815 2009-12-11 2009-12-13 00:12:27 by icyspace
    [其他] 【讨论】`beta-tin结构 (3/453) calos818 2009-12-12 2009-12-12 22:07:24 by citrine
    [Vasp&Me ] 【求助】界面建立! (1/192) zhangdelin0000 2009-12-12 2009-12-12 21:48:49 by ice_rain
    [Abinit] 【求助】spectral function是什么? 2 (1/138) liuhuan2017 2009-12-12 2009-12-12 21:28:11 by yzcluster
    【求助】vasp计算哪些问题有优势? (5/678) ddang100 2009-05-10 2009-12-12 21:22:18 by jmlv
    [MS] 【讨论】界面模型 (评阅+1) (8/781) liujie1003 2009-11-26 2009-12-12 21:03:57 by liujie1003
    [Vasp&Me ] 【求助】关于VASP的购买 (8/758) wonderflyer 2009-12-11 2009-12-12 20:48:21 by bingmou
    [Siesta& ] 【求助】关于PDOS 1 (6/763) yanzi8551 2009-11-27 2009-12-12 20:28:13 by fangyongxinxi
    [Siesta& ] 【推荐】2009 宏剑 ATK Workshop 讲义 (23/1902) nh13 2009-04-02 2009-12-12 20:25:17 by forestwolf9291
    [MS] 【求助】气体扩散模拟的文献 (1/180) fu19871111 2009-12-12 2009-12-12 20:21:24 by aylayl08
    [MS] 【求助】NaCl结构为什么会叫B1结构呢? (4/1343) xtrlcj 2009-12-08 2009-12-12 20:12:34 by citrine
    [Siesta& ] 【求助】siesta3.0安装问题    ( 1 2 ) (评阅+2) (11/1394) kgdu 2009-11-14 2009-12-12 18:53:11 by sandycug
    [Vasp&Me ] 【求助】计算得到的吸附能vs.实验的脱附温度 (0/164) liyong.gan 2009-12-12 2009-12-12 18:29:02 by liyong.gan
    [MS] 【讨论】dmol3参数对优化的影响 (2/196) 徐亮8090 2009-12-11 2009-12-12 17:20:55 by 徐亮8090
    [Siesta& ] The SIESTA method for ab initio order-N materials.pdf (10/1394) spur 2008-12-17 2009-12-12 17:15:21 by kgdu
    [Siesta& ] 【分享】晶体建模完美晶体数据库 (40/4061) yipinchun 2008-12-26 2009-12-12 16:59:21 by kgdu
    [其他] 【求助】巡游电子和动能的关系 (2/185) 王和禹 2009-12-11 2009-12-12 16:58:20 by 王和禹
    [MS] 【求助】请问计算FeO的形成能时,O原子的能量如何计算 5 (4/598) 静峰 2009-12-12 2009-12-12 15:35:34 by solarman
    [MS] 【求助】做参杂时如何确定参杂离子的价态 (6/1266) sunyukui 2009-12-11 2009-12-12 15:23:58 by solarman
    [MS] 【求助】表面态 (5/873) guoguo3138 2009-12-09 2009-12-12 15:18:52 by solarman
    [MS] 【求助】MS计算结果的问题 (3/517) mtsjt1986 2009-12-11 2009-12-12 15:10:58 by solarman
    [MS] 【求助】用ms到vasp里的poscar文件    ( 1 2 ) (14/1230) lishufei 2009-11-26 2009-12-12 11:31:11 by Joannaouc
    [MS] 【分享】accelrys官网上收集的2009使用dmol3发表的文章 (评阅+1) (6/480) lwg020810 2009-12-08 2009-12-12 11:28:46 by Joannaouc
    [MS] 【求助】请教一下氮气在castep中的画图 (4/535) wuhongleiz 2009-12-07 2009-12-12 10:53:59 by wuhongleiz
    [MS] 【求助】服务器gateway问题 (2/376) stou 2009-11-27 2009-12-12 10:45:12 by stou
    [Abinit] 【求助】abinit可以算布居分布吗? (3/273) zhangmse 2009-12-11 2009-12-12 10:04:20 by zyg3395
    [MS] 【讨论】Dmol3总电荷密度怎么得到每个坐标所占有的电荷数 32 (5/816) positron 2009-12-11 2009-12-12 09:35:45 by cationly
    [MS] 【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 ) (评阅+3) (11/2879) wuchenwf 2009-12-06 2009-12-12 00:10:50 by ice_rain
    [其他] 【求助】x-ray diffraction pattern (1/233) citrine 2009-12-11 2009-12-11 23:00:14 by wuchenwf
    [Abinit] 【资源】abinit电声相互作用计算 (42/2761) zxzj05 2009-02-18 2009-12-11 22:52:06 by woshilaoer8381
    [Vasp&Me ] 【求助】Molecular modelling: principles and applications (Andrew R. Leach) (6/814) limaojlu 2009-08-10 2009-12-11 20:27:24 by zdhlover
    [其他] 【求助】急求含ZnO块体熔化熵或者振动熵数值的文献 (4/350) bhcsmay 2009-12-08 2009-12-11 19:55:30 by zdhlover
    [MS] 【分享】2007,2008年使用CASTEP发表的文章目录 (12/1174) aiqingwu 2009-02-14 2009-12-11 19:09:02 by zdhlover
    [其他] 【求助】optical band是怎么回事? (0/133) 王和禹 2009-12-11 2009-12-11 19:08:53 by 王和禹
    [其他] 【求助】binding energy和valence electron density有什么关系 (0/128) 王和禹 2009-12-11 2009-12-11 19:05:09 by 王和禹
    [MS] 【求助】castep计算电脑配置 (6/592) Hector8275 2009-12-11 2009-12-11 16:32:22 by 寻找8289
    [MS] 【求助】MS4.4运行问题 (5/586) longchang 2009-12-08 2009-12-11 16:16:07 by daniel2001
    【求助】DOS图的理解问题 (4/542) 王和禹 2009-12-10 2009-12-11 15:40:49 by 王和禹
    [其他] 【讨论】第一性原理分子动力学和经典分子动力学的区别 (8/2807) weizhiyong 2009-12-09 2009-12-11 15:26:15 by weizhiyong
    [MS] 【求助】Forcite几何优化过程不收敛 3 (6/1839) pumf 2009-12-09 2009-12-11 14:18:47 by 漂泊四方
    [MS] 【求助】Materials Studio 中怎样在原子间任意连线? (7/1198) ilovewgy 2009-12-09 2009-12-11 13:31:09 by fu19871111
    [Siesta& ] 【求助】用siesta做表面催化的时候,layer的选择有什么标准? (7/522) minmin_0082003 2009-12-11 2009-12-11 12:56:05 by yzcluster
    [MS] 【求助】在CASTEP用如何利用Berry相理论计算极化强度 15 (0/243) amanda3536 2009-12-11 2009-12-11 11:16:16 by amanda3536
    [Siesta& ] 【求助】siesta的potential (3/365) yello 2009-12-09 2009-12-11 11:07:59 by fanchen021
    [Siesta& ] 【求助】siesta设置的步数太少,打算延长步数,但不想从头开始,改用什么命令呢? (3/383) minmin_0082003 2009-12-10 2009-12-11 10:34:14 by minmin_0082003
    [MS] 【求助】关于dmol的新问题 5 (0/206) 405963512 2009-12-11 2009-12-11 09:34:12 by 405963512
    [Vasp&Me ] 【讨论】各位高手请平一下这台计算服务器性价比如何? (6/611) fdtdpc 2009-12-07 2009-12-11 09:19:31 by alwens
    [MS] 【求助】castep优化 (5/447) 七龙珠 2009-12-10 2009-12-11 08:50:40 by mabao
    [MS] 【求助】哪位仁兄有ICSD2004 (1/297) btvipvip 2009-12-10 2009-12-11 07:51:31 by huijiany
    【求助】有没有办法求倒格空间的晶体结构?    ( 1 2 ) (10/922) dreampursuer 2009-12-10 2009-12-10 20:49:43 by wuchenwf
    [MS] 【原创】密度泛函理论与能带理论(一)    ( 1 2 3 ) (评阅+3) (24/4601) guifan 2009-12-07 2009-12-10 20:15:29 by wuchenwf
    [MS] 【求助】ICSD数据+建模+优化+计算 (8/2254) cenwanglai 2009-12-02 2009-12-10 19:17:11 by tanloer
    [MS] 【求助】关于MS4.4的VAMP的PM6的NUMCI(已解决) (0/201) 密度泛函 2009-12-10 2009-12-10 17:43:33 by 密度泛函
    [MS] 【求助】为什么outmol与vibration analysis结果不一致 10 (1/197) lwei7336 2009-12-09 2009-12-10 12:34:45 by lwei7336
    [其他] [关贴]【求助】如何检索review的文章 (0/137) chimegreen 2009-12-10 2009-12-10 11:16:46 by chimegreen
    [MS] 【求助】MS4.4在fedroa 8.0 下面的详细安装过程及补丁    ( 1 2 ) (15/950) zdhlover 2009-12-03 2009-12-10 11:08:07 by zdhlover
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