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[热点] 康复大学泰山学者周祺惠团队招收博士研究生 北斗星空cxh 2025-12-05 刚刚
[MS] 【求助】晶格优化完以后计算能带和态密度出错 (5/580) liqian16 2010-04-18 2010-04-18 12:23:12 by liqian16
[Vasp&Me ] 【求助】在固定a,b轴时,如何弛豫离子位置和C轴长度 (8/952) yq2240711 2010-04-14 2010-04-18 12:03:14 by wangyujia
[Vasp&Me ] 【求助】TiO2掺杂后dos图 10 (0/215) wangjiajun 2010-04-18 2010-04-18 11:33:25 by wangjiajun
[Vasp&Me ] 【求助】电荷偶极密度图 8 (0/148) 020080730 2010-04-18 2010-04-18 11:25:34 by 020080730
[MS] 【求助】弹性常数的计算结果在哪个文件中 (7/594) 静峰 2010-04-16 2010-04-18 11:05:33 by babaleo
[Vasp&Me ] 【求助】there must be 1 or 3 items on line 2 of poscar (4/2235) vaspnew 2010-04-17 2010-04-18 09:43:31 by zengxiangm
[Vasp&Me ] 【原创】支持可视化VASP输入文件显示、生成的系统征集测试    ( 1 2 3 4 ) (30/982) li_larry 2010-04-01 2010-04-17 22:42:39 by li_larry
[Siesta& ] 【求助】siesta优化 (3/369) maomao-666 2010-04-10 2010-04-17 18:29:49 by fengshiquan
[MS] 【求助】LDA+U    ( 1 2 ) 8 (14/931) dzhijie 2010-04-16 2010-04-17 18:15:36 by zengxiangm
[Siesta& ] 【求助】Siesta赝势文件的生成和测试判断标准    ( 1 2 ) 5 (14/1906) wangle_xq 2009-12-10 2010-04-17 18:11:34 by fengshiquan
[其他] 【分享】统计物理资料 (+0.5) (评阅+2) (3/584) sandongyuwang 2009-08-13 2010-04-17 17:10:59 by huangfumin
[MS] 【求助】ms选好一个面以后坐标原点是否可以移动 3 (2/427) vaspnew 2010-04-17 2010-04-17 16:24:39 by Hector8275
[Vasp&Me ] 【求助】纳米管优化后结构散掉 (5/548) bluejh 2010-04-02 2010-04-17 15:37:19 by ddang100
[Siesta& ] 【求助】siesta中的参数问题    ( 1 2 ) (16/998) Huanhuan5360 2009-05-27 2010-04-17 13:21:18 by zhangguangping
[其他] 【求助】如何计算费米面所包围的体积? 10 (0/226) xwyan 2010-04-17 2010-04-17 12:36:09 by xwyan
[MS] 【求助】discover fanshili (6/553) 574384607 2010-04-15 2010-04-17 12:12:45 by 574384607
[QE(Pwsc ] 【求助】VASP上的模拟转到pwscf上 1 (9/1075) enola 2010-04-14 2010-04-16 23:44:13 by enola
[Wien2k& ] 【求助】影响弹性常数的参数? 5 (8/1269) ufo991 2010-04-11 2010-04-16 23:28:52 by ufo991
[QE(Pwsc ] 【求助】急求助XCrySDen的安装    ( 1 2 ) (14/1495) niuli 2010-04-13 2010-04-16 22:35:54 by bluewhale
[Siesta& ] 【求助】请问siesta能否实现time-dependent DFT计算?请大侠们指教。谢谢! (3/535) caqhero 2010-04-08 2010-04-16 21:59:46 by 冯世全2009
[Vasp&Me ] 【求助】lev00_2.45c无法打开CHGCAR 5 (7/640) dazao 2010-03-01 2010-04-16 21:59:32 by nright
[其他] 【求助】求最新版无机晶体结构数据库(ICSD)Findit软件! (4/2092) yxl7016 2009-11-23 2010-04-16 21:36:51 by DME催化剂
[Vasp&Me ] 【求助】VASP5.2算光学性质 (1/322) lxbyf 2010-04-16 2010-04-16 21:31:18 by lz830617
[MS] 【求助】Dmol3中getway的问题 5 (0/295) luyongan 2010-04-16 2010-04-16 21:09:50 by luyongan
[MS] 【求助】icsd的密码是什么? (2/283) yanbowang 2010-04-16 2010-04-16 20:38:54 by lvquan006
[MS] 【求助】固定层数? (6/479) liang7035 2010-03-19 2010-04-16 19:21:27 by huangnana
[Siesta& ] 【求助】想在表面上加一个分子,是该加在真空层,还是其他的面上面? (5/661) minmin_0082003 2010-01-06 2010-04-16 19:14:51 by huangnana
[MS] 【求助】dmol3算热力学稳定性 (0/419) 徐亮8090 2010-04-16 2010-04-16 17:01:43 by 徐亮8090
[MS] 【求助】dmol3算原子化能 (0/143) 徐亮8090 2010-04-16 2010-04-16 16:20:58 by 徐亮8090
[MS] 【求助】Materials Studio 5.0 安装打开后,提示MS_Visualizer 的lic过期,怎么解决? 1 (2/513) googo66 2010-04-16 2010-04-16 15:03:04 by googo66
[MS] 【求助】石墨烯MS画法 (4/479) mimikao 2010-04-15 2010-04-16 14:14:46 by ym23
[MS] 【求助】团簇的稳定性的判断需要考虑振动的频率吗? (3/274) ndxiaoxiao 2010-04-15 2010-04-16 14:09:17 by ndxiaoxiao
[Vasp&Me ] 【求助】QCUT= 5.42 a.u.) (1/317) 学员Zi0BWe 2010-04-16 2010-04-16 11:42:34 by dazao
[MS] 【求助】PI构建晶胞出错问题(问题已解决) (4/541) lufuwei 2010-04-14 2010-04-16 11:11:49 by lufuwei
[MS] 【求助】MS算Homo LUMO问题 2 (2/281) wanfei 2010-04-15 2010-04-16 11:09:00 by wanfei
[MS] 【求助】Dmol中碎裂能的计算 10 (4/488) liuzlin 2010-04-14 2010-04-16 11:02:12 by liuzlin
[Vasp&Me ] 【求助】vasp52-pbe0计算    ( 1 2 ) (10/1140) 1984mjx 2010-04-13 2010-04-16 10:39:16 by 1984mjx
[其他] 【求助】ME中复合体系中单种原子的内能 (0/195) xiaomizz22 2010-04-16 2010-04-16 10:30:41 by xiaomizz22
[Vasp&Me ] 【求助】软件medea 20 (5/779) mengxiang5992 2010-01-20 2010-04-16 09:29:46 by wo8165827
[MS] 【求助】Dmol3中如何加入修饰C60富勒烯的锂原子和吸附的氢分子? (2/237) xialoveyang 2010-04-15 2010-04-16 09:16:38 by xialoveyang
[MS] 【求助】castep计算前加氢的问题 (0/168) lvquan006 2010-04-16 2010-04-16 00:08:52 by lvquan006
[MS] 【求助】新手求助ms计算那纳米结构问题 (1/194) prince1000 2010-04-15 2010-04-15 20:27:13 by prince1000
[Vasp&Me ] 【求助】怎样从VASP的结果中读出HOMO-LUMO gap 2 (7/889) xinqing98 2010-04-06 2010-04-15 19:49:40 by njustlifeng
[MS] 【求助】Dmol中带隙的问题    ( 1 2 ) (13/1287) 宏hong 2010-04-10 2010-04-15 19:22:01 by 宏hong
[MS] 【求助】优化面的能量 (1/226) 七龙珠 2010-04-15 2010-04-15 18:04:09 by acridine
[MS] 【求助】Demol优化的若干问题求助 20 (4/478) liuhuan2017 2010-04-14 2010-04-15 18:00:19 by acridine
[MS] 【求助】Dmol界面计算问题 10 (0/185) 静峰 2010-04-15 2010-04-15 17:50:51 by 静峰
[其他] 【转帖】第九届国际凝聚态理论与计算材料学会议 (9/747) zzy870720z 2009-12-06 2010-04-15 17:24:20 by zzy870720z
[MS] 【求助】求ReP4的空间原子结构 10 (0/145) shan204 2010-04-15 2010-04-15 15:08:50 by shan204
[MS] 【求助】Nb2O5模型 (0/173) liujie1003 2010-04-15 2010-04-15 14:06:36 by liujie1003
[Siesta& ] 【求助】siesta3.0安装后运行显示串行,如何编译为并行的问题 3 (3/361) 雁儿霏霏 2010-04-15 2010-04-15 11:14:38 by springxa
[MS] 【求助】声子谱计算出错 5 (0/445) zhang668 2010-04-15 2010-04-15 11:08:04 by zhang668
[MS] 【求助】声子计算SCF步不动,但状态一直显示running 4 (2/334) zhang668 2010-04-14 2010-04-15 11:04:41 by zhang668
[MS] 【求助】top进程中出现kondemand/5? 2 (0/201) 姚姗姗 2010-04-15 2010-04-15 10:16:55 by 姚姗姗
[其他] 【求助】wt%与mass%区别,还有和at%转化 (6/35) 姚姗姗 2010-04-13 2010-04-15 10:11:49 by 姚姗姗
[MS] 【求助】求助ms建模问题 (8/558) maomao-666 2010-04-02 2010-04-15 09:23:30 by maomao-666
[MS] 【求助】castep的能量应取那个值? (5/920) xiaoboy185 2010-04-11 2010-04-15 09:11:18 by B.C.Wang
[MS] 【求助】Ms与极化强度的联系 (2/292) 霍萌 2010-04-14 2010-04-15 09:07:44 by B.C.Wang
[MS] 【求助】关于d轨道    ( 1 2 ) (10/1535) dongdong3881 2010-04-14 2010-04-15 09:01:20 by study163
[QE(Pwsc ] 【求助】pwscf作能带图时特殊k点的选择    ( 1 2 ) (16/1197) enola 2010-04-12 2010-04-15 08:36:06 by enola
[MS] 【求助】castep做动力学计算 8 (2/262) iamkz 2010-04-05 2010-04-15 00:57:26 by babaleo
[MS] 【求助】请热心人进来看下    ( 1 2 ) 1 (10/605) 霍萌 2010-04-14 2010-04-14 22:50:27 by 水座
[MS] 【求助】请教关于能带结构的设置问题 (5/517) lvquan006 2010-04-13 2010-04-14 22:11:38 by lvquan006
[MS] 【求助】为什么我切出的界面总是不完整的 (3/251) 静峰 2010-04-13 2010-04-14 21:48:08 by 静峰
[MS] 【求助】怎么在win版MS下进行任务排队    ( 1 2 ) (10/1006) yangzhichem 2009-11-18 2010-04-14 21:32:10 by zzy870720z
[Vasp&Me ] 【求助】求VASP优化结果可显示软件 (2/295) chuchu6816 2010-04-08 2010-04-14 21:28:52 by nyoxd
[MS] 【求助】K替代Zn优化问题 (2/188) xuhui1358816 2010-04-14 2010-04-14 21:24:49 by xuhui1358816
[MS] 【求助】请问MS CASTEP 如何计算和查看每个原子的磁矩 (4/819) yankai131 2010-04-13 2010-04-14 13:17:29 by yankai131
[Vasp&Me ] 【求助】关于优化精度 (4/465) wanghui381 2010-04-13 2010-04-14 12:12:44 by encke
[Vasp&Me ] 【求助】vasp提高精度后再优化的参数设置 (9/1195) 405963512 2010-04-11 2010-04-14 11:56:24 by zdd2008
[MS] 【求助】DMOL3 自旋极化计算 (0/225) zhangnina626 2010-04-14 2010-04-14 11:20:27 by zhangnina626
[MS] 【求助】dmol中DOS计算出现的问题 7 (3/334) qqfly2003 2010-04-13 2010-04-14 10:44:45 by arome712
[MS] 【求助】castep声子计算结果问题 2 (5/631) zhanping 2010-04-08 2010-04-14 10:31:53 by zhang668
[MS] 【求助】谁能详细的介绍一下原子间相互作用势啊 , 介绍参考书也行啊 !谢谢了 ! (2/295) likehaidao 2010-04-13 2010-04-14 08:14:29 by gavinliu7390
[Vasp&Me ] 【求助】购买VASP (8/1090) zk2004707 2010-01-21 2010-04-13 21:55:47 by bluewhale
[MS] 【求助】补丁打不上去 (3/260) 姚姗姗 2010-04-09 2010-04-13 21:48:42 by tjyl
[Wien2k& ] 【求助】求wien2k,版上以前的链接试了都下不了 (0/196) ybyang 2010-04-13 2010-04-13 21:29:35 by ybyang
[Vasp&Me ] 【求助】求助:LDA+U的格式 (0/235) keitapsp 2010-04-13 2010-04-13 21:20:11 by keitapsp
[MS] 【求助】Dmol能否计算bulk modulus(体积弹性模量) 7 (1/341) 宏hong 2010-04-13 2010-04-13 20:06:02 by zzy870720z
[MS] 【求助】Linux服务器安装MS时必须要启动图形界面导入Licenses吗 (4/440) zhang668 2010-04-12 2010-04-13 19:25:26 by g_xq96
[MS] 【求助】Castep和Dmol3的区别 (3/1677) lvquan006 2010-04-12 2010-04-13 19:21:39 by g_xq96
[MS] 【求助】castep 空带设置    ( 1 2 ) (12/1271) Hector8275 2009-10-16 2010-04-13 19:04:23 by g_xq96
[QE(Pwsc ] 【分享】Reduce memory usage (4/515) xirainbow 2009-09-14 2010-04-13 18:44:09 by enola
[其他] 【求助】求助:Nd4Ca(SiO)4O的结构 10 (2/197) vdmzsfj 2009-12-29 2010-04-13 15:58:09 by vdmzsfj
[MS] 【求助】结合能的英文翻译 (3/676) 宏hong 2010-04-13 2010-04-13 15:05:27 by ym23
[MS] 【求助】优化失败的原因? (6/833) liang7035 2010-04-03 2010-04-13 14:25:30 by souledge
[其他] 【其他】as (0/11) fegnzaixie 2010-04-13 2010-04-13 14:12:47 by fegnzaixie
[MS] 【求助】晶体的能量 (3/381) 七龙珠 2010-04-13 2010-04-13 13:06:21 by zzy870720z
[MS] 【求助】第一性原理,密度泛函,从头计算的关系    ( 1 2 ) (15/2849) Hector8275 2010-01-18 2010-04-13 10:55:32 by icebergerler
[Vasp&Me ] 【求助】用split_dos,提示OUTCAR不存在 (2/391) gleerat 2010-04-11 2010-04-13 10:47:42 by mingyan988
[MS] 【求助】怎样安装MS5.0,谢谢 (9/771) 江海寄余生 2010-04-10 2010-04-13 10:17:56 by wuli8
[QE(Pwsc ] 【求助】pwscf能计算体变模量吗? (2/248) zhl2967 2010-04-12 2010-04-13 09:32:26 by zhl2967
[MS] 【求助】castep计算CeO2(111)面,去除氧空位不收敛    ( 1 2 ) 4 (13/1270) jdy19862002 2010-01-30 2010-04-13 09:29:18 by jdy19862002
[Vasp&Me ] 【求助】功函数的计算 (0/318) mingyan988 2010-04-13 2010-04-13 08:37:29 by mingyan988
[MS] 【求助】如何模拟扩散 3 (3/418) golden22 2010-04-12 2010-04-13 06:32:51 by qgqgrm
[其他] 【求助】关于晶体的吸附 (0/215) lianxiaomi 2010-04-12 2010-04-12 22:17:00 by lianxiaomi
[MS] 【求助】不同的原子,晶胞内位置等效该怎么办 (0/237) wolfzsx 2010-04-12 2010-04-12 22:16:16 by wolfzsx
[其他] 精华III**********版主评阅线,以下的帖子已阅,如有疑问请PM版主**************    ( 1 2 3 4 5 6 .. 17 ) (金币≥65535)(163/1711) wuli8 2008-11-20 2010-04-12 22:12:26 by yjmaxpayne
[Siesta& ] 【求助】关于体系initial-spin-scale的设置 (2/408) zhzailan 2010-04-03 2010-04-12 21:50:41 by 搞理论的
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