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[热点] 各位大神,目前国内有哪些比较好用的逆合成软件? zapen 2026-09-18 刚刚
[Vasp&Me ] [专家] 【求助】关于加压强结构优化的问题 (3/1168) dxcharlary 2010-07-01 2010-07-03 10:45:54 by congmingbing
[MS] 【求助】关于NaCl的布居分析    ( 1 2 ) (10/1927) feass2 2010-06-30 2010-07-02 23:01:55 by zxzj05
[MS] 【求助】castep 多节点并行问题 (3/1363) mjjwhs 2010-07-02 2010-07-02 18:06:55 by mjjwhs
[MS] 【求助】关于磁距的问题(DMOL3) (1/357) xbb421987 2010-07-01 2010-07-02 17:15:45 by jghe
[MS] 【求助】FM和AFM自旋优化结果分析 (金币≥100)(1/111) sss3012 2010-07-02 2010-07-02 17:07:40 by jghe
[其他] 【求助】RSH安装 (0/365) qnsyhanjiu 2010-07-02 2010-07-02 17:06:36 by qnsyhanjiu
[MS] 【求助】ms 5.0 问题 (0/222) tonytony823 2010-07-02 2010-07-02 16:04:47 by tonytony823
[MS] 【原创】由单一POSCAR文件得到material studio 的.XSD文件 (评阅+2) (2/3440) sjzxbe 2010-07-02 2010-07-02 15:33:29 by erylingjet
[MS] 【求助】新手求助 (1/768) 313838515 2010-07-02 2010-07-02 15:29:06 by 313838515
[MS] 【求助】晶体的结合能与键能 (6/3176) iamkz 2010-07-01 2010-07-02 14:31:31 by sunyang1988
[MS] 【求助】为什么我算的态密度图在0eV以上就没有电子了    ( 1 2 ) (12/1702) Hector8275 2010-06-28 2010-07-01 22:13:00 by Hector8275
[Vasp&Me ] 【求助】vasp的NEB计算,输出需要哪些参数? (7/2927) gaogh 2009-11-12 2010-07-01 20:12:47 by cenwanglai
[QE(Pwsc ] 【求助】PW计算速度 (5/1055) 暖秋 2010-06-30 2010-07-01 17:32:44 by 暖秋
[Abinit] 【求助】abinit编译安装的并行和串行问题 (9/2012) xumc2000 2010-05-26 2010-07-01 17:25:57 by xumc2000
[Vasp&Me ] 【求助】跑vasp:有时出现这样的问题 (2/732) wnryc 2010-07-01 2010-07-01 16:32:23 by wnryc
[MS] 【其他】正版MS5.0中的DFTB+模块是否也只能用于计算C和H? (1/596) bhcsmay 2010-06-30 2010-07-01 15:19:19 by 沙风
[Vasp&Me ] 【求助】关于DFT+U的U值问题 (5/1692) sunyang1988 2010-06-30 2010-07-01 13:40:26 by sunyang1988
[其他] 【求助】哪些办法可以提高Dmol3计算精度 (1/336) 涅磐BornFirn 2010-07-01 2010-07-01 12:31:43 by zzy870720z
[MS] 【求助】分波态密度图问题 (4/1521) yankai131 2010-06-30 2010-07-01 09:42:31 by carlaty
[MS] 【求助】用MS进行XRD精修怎么样导入实验数据 (3/2132) zhou2008xy 2010-06-28 2010-07-01 08:57:17 by tonytony823
[Wien2k& ] 【求助】怎么计算声子 (5/1819) shiy 2010-05-17 2010-07-01 00:19:16 by zxzj05
[Abinit] 【其他】关于中子衍射图样 (1/414) qiqi2926 2010-06-24 2010-06-30 23:45:15 by zxzj05
[MS] 【求助】Zn-3d能级发生了劈裂与自旋发生劈裂,“劈裂”是什么意思?为什么会有? (4/2697) yankai131 2010-06-30 2010-06-30 23:05:27 by zxzj05
[MS] 【求助】pbs系统问题 (2/347) scq123 2010-06-30 2010-06-30 21:49:55 by zzy870720z
[MS] 【求助】如何从C原子的自旋态密度观察到:自旋向上被完全占据,而自旋向下被部分占 (2/520) yankai131 2010-06-27 2010-06-30 19:47:33 by yankai131
[MS] 【求助】形成能的计算    ( 1 2 ) (12/1314) leafting 2010-06-22 2010-06-30 19:10:22 by leafting
[Vasp&Me ] 【求助】lev00 version 3.20安装步骤 (金币≥2)(2/157) xiaoqiu007 2010-06-28 2010-06-30 18:22:10 by xiaoqiu007
[Vasp&Me ] 【求助】POSCAR或CONTCAR导入到MS中 (4/1683) 爱惜花草 2010-06-30 2010-06-30 18:19:24 by 爱惜花草
[Vasp&Me ] 【求助完毕】用ifort编译器编译vasp.util中的DOS工具包 (1/598) cenwanglai 2010-06-30 2010-06-30 17:15:33 by hakuna
[QE(Pwsc ] 【求助】赝势的测试 (5/1312) 子虚乌有5388 2010-06-30 2010-06-30 15:43:45 by goldenfisher
[Vasp&Me ] 【求助】态密度单位 (2/787) stractor 2010-06-30 2010-06-30 15:15:56 by s20080718
[其他] 【求助】关于Clust和surface (1/283) hexx621 2010-06-30 2010-06-30 11:58:53 by 锐利的碎片
[其他] 【求助】怎么转换lst到struct (0/417) bluegirlll 2010-06-29 2010-06-29 22:11:07 by bluegirlll
[Vasp&Me ] 【求助完毕】vasp4.6中LORBIT=11,DOSCAR包含f吗? (0/627) cenwanglai 2010-06-29 2010-06-29 22:11:00 by cenwanglai
[MS] 【求助】castep计算红外后哪找寻单个振动模式下每个原子的位移? (0/300) shuo2008 2010-06-28 2010-06-29 22:10:36 by shuo2008
[热点前沿 ] 【求助】NH2吸附表面的结合能的计算 (7/2022) emandrei 2010-06-17 2010-06-29 21:50:10 by hgye
[MS] 【求助】对两个分子进行优化的问题 (0/247) charityqi 2010-06-29 2010-06-29 20:08:55 by charityqi
[QE(Pwsc ] 【求助】如何分析ph.x计算振动频率的结果 (4/1382) huazhorg 2010-06-28 2010-06-29 18:27:07 by huazhorg
[MS] 【求助】CASTEP计算的总能 (3/1091) 好好学习772 2010-06-17 2010-06-29 17:50:32 by franch
[MS] 【求助】晶格内原子坐标的转化 (3/1314) zhangkun7581 2010-06-29 2010-06-29 16:36:51 by sunyang1988
[Vasp&Me ] 【求助】大体系的K点设置    ( 1 2 ) (11/2027) 小木虫于 2010-06-18 2010-06-29 15:33:03 by bingmou
[Vasp&Me ] 【求助】结构优化的重要性 (5/1799) qiqi2926 2010-06-28 2010-06-29 15:27:44 by bingmou
[其他] 【求助】请问氧化锰的价带和导带能量分别是多少啊? (评阅+1) (3/1413) 挥泪天使 2010-04-06 2010-06-29 11:10:56 by 挥泪天使
[Vasp&Me ] 【求助】请教自旋+U计算    ( 1 2 ) (16/2294) xiaojie7783 2010-06-03 2010-06-29 10:50:25 by sunyang1988
[Siesta& ] 【求助】求助ATK计算分子各分离轨道的脚本 (1/469) zhangying09 2010-06-28 2010-06-29 09:41:58 by kaypu
[MS] 【求助】求:Materials-studio 4.3 linux (3/514) jghe 2010-06-28 2010-06-29 08:54:35 by jghe
[QE(Pwsc ] 【其他】大家来讨论一下 (1/404) 暖秋 2010-06-27 2010-06-29 07:59:53 by hedaors
[MS] 【求助】电子占据顺序问题 (7/944) Hector8275 2010-06-24 2010-06-29 00:05:43 by acridine
[Vasp&Me ] 【求助】关于计算表面能 (2/685) sunyang1988 2010-06-28 2010-06-28 22:24:50 by 奥古拉斯
[MS] 【求助】amorphous中摩尔体积是怎么求的 (2/242) l253589424 2010-06-28 2010-06-28 21:18:31 by l253589424
[其他] 【求助】推荐一下半导体计算的杂志 (1/460) laplacetalor 2010-06-28 2010-06-28 20:31:12 by y1ding
[Vasp&Me ] 【求助】请教vasp编译时数学库的选择 (2/835) lgxyz 2010-06-28 2010-06-28 20:29:31 by hookah
[Siesta& ] 【求助】siesta3.0 安装,错误一箩筐    ( 1 2 ) (11/3138) 大地飞鹰h 2010-06-10 2010-06-28 18:19:14 by yangjun102
[Wien2k& ] 【求助】wien2k做计算    ( 1 2 ) (10/2048) jiang666lei 2010-03-17 2010-06-28 12:20:20 by 暖秋
[Wien2k& ] 【求助】区别hole fermi surface and electron fermi surface (1/701) jlphys 2010-05-08 2010-06-28 12:18:23 by 暖秋
[Wien2k& ] 【求助】请问如何换坐标轴 (1/387) gzqdyouxia 2010-06-08 2010-06-28 12:11:00 by 暖秋
[QE(Pwsc ] 【求助】关于restart_mode (0/385) 暖秋 2010-06-28 2010-06-28 12:02:21 by 暖秋
[QE(Pwsc ] 【求助】反铁磁态下计算声子 (1/360) 暖秋 2010-06-27 2010-06-28 11:15:38 by goldenfisher
[QE(Pwsc ] 【求助】氟元素的模守恒赝势 (3/805) 子虚乌有5388 2010-06-27 2010-06-28 11:14:05 by goldenfisher
[MS] 【求助】optimize cell 这项在做表面吸附过程中到底选还是不选? (4/1609) liang7035 2010-06-27 2010-06-28 11:11:31 by cenwanglai
[QE(Pwsc ] 【求助】PWSCF中将abinit赝势转化成pwscf赝势能的程序怎么用? (7/1344) identation 2010-06-21 2010-06-28 11:11:22 by goldenfisher
[Vasp&Me ] 【求助】谁用过Dynamical Matrix (1/523) huangyc 2010-06-28 2010-06-28 10:52:42 by cenwanglai
[Vasp&Me ] 【求助】关于复杂的结构参数的优化 (5/1453) qiqi2926 2010-06-26 2010-06-28 09:33:59 by qiqi2926
[MS] 【求助成功】求助:dpd无法运行 (3/456) l253589424 2010-06-27 2010-06-28 09:31:48 by l253589424
[MS] 【求助】N原子掺杂ZnO后得失电子-0.89,而不是-3为什么? (2/394) yankai131 2010-06-27 2010-06-28 08:37:52 by feass2
[QE(Pwsc ] 【求助】什么软件可以实现,加电场下计算磁的各向异性能(MAE) (4/1960) sunray55 2010-05-25 2010-06-27 17:35:48 by 暖秋
[其他] 【其他】怎么对求助贴回帖更好? (1/417) cenwanglai 2010-06-27 2010-06-27 15:07:04 by xirainbow
[MS] 【求助】用castep计算弹性常数出错? (3/1466) yxl7016 2010-06-24 2010-06-27 11:44:08 by beyondstar
[Vasp&Me ] 【求助】求教关于优化 (6/2145) lgxyz 2010-06-25 2010-06-27 09:21:46 by lgxyz
[MS] 【已解决】Boehmite 晶体结构怎么画呢 (4/1257) wjqhp 2010-06-23 2010-06-27 09:05:25 by wjqhp
[MS] 【求助】有关结构出错问题 (2/249) imunbg 2010-06-26 2010-06-27 08:15:47 by imunbg
[Abinit] 【求助】abinit能做NMR计算吗??? (6/661) qiqi2926 2010-06-23 2010-06-27 08:13:03 by ustc
[MS] 【求助】castep优化体系时,施加对称性能减少计算量吗 (5/1537) mjjwhs 2010-06-25 2010-06-27 00:49:48 by wjqhp
[Vasp&Me ] 【求助】vasp编译的信息在哪个文件? (2/360) wuli8 2010-06-26 2010-06-26 21:54:43 by hedaors
[MS] 【求助】MS与VMD模型转化 (1/554) 562931235 2010-05-20 2010-06-26 21:09:45 by 574384607
[MS] 【求助】菜鸟求助:运行Castep计算时出现的问题 (7/1248) xinyezi1980 2010-06-26 2010-06-26 19:55:40 by cenwanglai
[MS] 【求助】弹性常数与压强 (8/1478) wzh上善若水 2010-06-25 2010-06-26 19:49:37 by wzh上善若水
[Vasp&Me ] [专家] 【求助】vasp新手求助INCAR里面的收敛度选项 (1/362) dxcharlary 2010-06-26 2010-06-26 18:51:05 by 锐利的碎片
[MS] 【求助】急求实验值怎么查!请帮忙啦~~ (9/1933) xfy0423 2010-06-25 2010-06-26 16:31:47 by yjmaxpayne
[其他] [专家] 【求助】求高手推荐一两本分子动力学方面的书籍 (7/1195) dxcharlary 2010-04-06 2010-06-26 14:25:37 by hedaors
[Vasp&Me ] 【求助】并行计算 (7/1010) B.C.Wang 2010-06-24 2010-06-26 14:09:41 by gump_813276
[Vasp&Me ] 【求助】请教大家,除了 BADER 和 MULLIKEN POPULATION, 还有什么方法算电荷转移的? (1/377) limaojlu 2010-06-26 2010-06-26 13:18:09 by y1ding
[Vasp&Me ] 【求助】搞清楚两个概念 (4/1047) qiqi2926 2010-06-24 2010-06-26 09:37:12 by qiqi2926
[Vasp&Me ] 【求助】如何画类似的成键电荷密度图? (0/554) peng.029 2010-06-22 2010-06-26 07:56:07 by peng.029
[MS] [关贴]【求助】原子相互作用模型 (0/363) w2056275 2010-06-25 2010-06-26 07:54:39 by w2056275
[热点前沿 ] 【求助】DL_POLY 能否修改其内部代码? (4/662) sealin 2010-06-25 2010-06-26 07:44:00 by beyondstar
[Vasp&Me ] 【求助】谁能告诉我smass>0的含义 (1/1679) snail594 2010-06-25 2010-06-25 22:37:57 by condensed
[Vasp&Me ] 【求助】计算charge distribution (1/346) xiao72379 2010-06-25 2010-06-25 17:40:43 by condensed
[MS] 【求助】请问,如何在MS中分析HOMO与LUMO,谢谢您的帮助    ( 1 2 ) (12/4147) cmyy1988 2010-03-10 2010-06-25 14:27:27 by wzh上善若水
[Vasp&Me ] 【求助】弹性常数 (2/722) 小弟刚上路 2010-06-22 2010-06-25 14:07:03 by wzh上善若水
[MS] 【求助】多元合金AlFeCrCoNi的模型怎么建立呢?    ( 1 2 ) (13/2621) xuelian172 2010-06-23 2010-06-25 12:11:41 by xuelian172
[其他] 【分享】Springer材料数据库 (+1) (评阅+2) (1/486) beefly 2010-06-25 2010-06-25 12:09:53 by anionxt
[MS] 【求助】Dmol3在用Dmol3计算能带时,如何制定所取的点的个数 (3/942) vasp001 2010-06-23 2010-06-25 11:29:58 by zzy870720z
[MS] 【求助成功】手画団簇和用晶胞切出来的団簇有什么本质的区别么 (3/622) liujie5631 2010-06-24 2010-06-25 08:53:35 by akashia
[Vasp&Me ] 【求助】vasp结构优化 (4/750) 小木虫于 2010-06-24 2010-06-25 08:46:21 by 小木虫于
[其他] 【求助】选不同势函数算出来的总能量差距好大? (3/736) flashpoint 2010-06-19 2010-06-25 07:44:19 by xh512
[MS] 【求助】求助MS问题,在线等啊~~~~ (3/517) liuxianlv 2010-06-22 2010-06-24 21:10:40 by qasd
[MS] 【求助】O2在金団簇上的吸附能是正值? (1/314) liujie5631 2010-06-24 2010-06-24 20:48:51 by jghe
[MS] 【求助】关于k点单位 (3/885) davidyow 2010-06-24 2010-06-24 19:19:51 by gongchangjie
[MS] 【求助】MS5.0安装后无法计算 (3/1154) snowmami 2010-06-11 2010-06-24 17:16:40 by snowmami
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