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[热点] 心脉受损 偏振片 2025-12-15 刚刚
[Vasp&Me ] 【求助】POSCAR或CONTCAR导入到MS中 (4/1536) 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 (1/487) cenwanglai 2010-06-30 2010-06-30 17:15:33 by hakuna
[QE(Pwsc ] 【求助】赝势的测试 (5/1153) 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 (2/670) stractor 2010-06-30 2010-06-30 15:15:56 by s20080718
[其他] 【求助】关于Clust和surface (1/202) 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 (0/373) 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? (0/547) 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? (0/256) 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 (7/1537) 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 (0/201) 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 (4/1088) huazhorg 2010-06-28 2010-06-29 18:27:07 by huazhorg
[MS] 【求助】CASTEP计算的总能 (3/916) 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 (3/1078) 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 ) (11/1591) 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 (5/1595) 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) (3/1243) 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 ) (16/1763) 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 (1/343) zhangying09 2010-06-28 2010-06-29 09:41:58 by kaypu
[MS] 【求助】求:Materials-studio 4.3 linux (3/395) jghe 2010-06-28 2010-06-29 08:54:35 by jghe
[QE(Pwsc ] 【其他】大家来讨论一下 (1/338) 暖秋 2010-06-27 2010-06-29 07:59:53 by hedaors
[MS] 【求助】电子占据顺序问题 (7/769) Hector8275 2010-06-24 2010-06-29 00:05:43 by acridine
[Vasp&Me ] 【求助】关于计算表面能 (2/576) 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 (2/197) 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 (1/347) 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 (2/762) 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 ) (11/2528) 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 ) (10/1659) 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 (1/576) jlphys 2010-05-08 2010-06-28 12:18:23 by 暖秋
[Wien2k& ] 【求助】请问如何换坐标轴 (1/314) gzqdyouxia 2010-06-08 2010-06-28 12:11:00 by 暖秋
[QE(Pwsc ] 【求助】关于restart_mode (0/324) 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 (1/291) 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 (3/605) 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? (4/1331) 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? (7/1012) identation 2010-06-21 2010-06-28 11:11:22 by goldenfisher
[Vasp&Me ] 【求助】谁用过Dynamical Matrix (1/437) 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 (5/1085) qiqi2926 2010-06-26 2010-06-28 09:33:59 by qiqi2926
[MS] 【求助成功】求助:dpd无法运行 (3/316) 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? (2/328) 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) (4/1618) 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? (1/326) 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? (3/1141) yxl7016 2010-06-24 2010-06-27 11:44:08 by beyondstar
[Vasp&Me ] 【求助】求教关于优化 (6/1626) 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 (4/937) wjqhp 2010-06-23 2010-06-27 09:05:25 by wjqhp
[MS] 【求助】有关结构出错问题 (2/177) imunbg 2010-06-26 2010-06-27 08:15:47 by imunbg
[Abinit] 【求助】abinit能做NMR计算吗??? (6/469) 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 (5/1146) 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? (2/302) wuli8 2010-06-26 2010-06-26 21:54:43 by hedaors
[MS] 【求助】MS与VMD模型转化 (1/482) 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 (7/917) xinyezi1980 2010-06-26 2010-06-26 19:55:40 by cenwanglai
[MS] 【求助】弹性常数与压强 (8/1170) 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 (1/296) 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~~ (9/1373) 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 (7/924) dxcharlary 2010-04-06 2010-06-26 14:25:37 by hedaors
[Vasp&Me ] 【求助】并行计算 (7/840) 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? (1/318) limaojlu 2010-06-26 2010-06-26 13:18:09 by y1ding
[Vasp&Me ] 【求助】搞清楚两个概念 (4/810) 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? (0/516) 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 (0/317) 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? (4/499) 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 (1/1568) snail594 2010-06-25 2010-06-25 22:37:57 by condensed
[Vasp&Me ] 【求助】计算charge distribution (1/272) 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 ) (12/3446) cmyy1988 2010-03-10 2010-06-25 14:27:27 by wzh上善若水
[Vasp&Me ] 【求助】弹性常数 (2/595) 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 ) (13/2169) 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) (1/408) 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 (3/704) 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 (3/456) liujie5631 2010-06-24 2010-06-25 08:53:35 by akashia
[Vasp&Me ] 【求助】vasp结构优化 (4/602) 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? (3/521) flashpoint 2010-06-19 2010-06-25 07:44:19 by xh512
[MS] 【求助】求助MS问题,在线等啊~~~~ (3/399) 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? (1/235) liujie5631 2010-06-24 2010-06-24 20:48:51 by jghe
[MS] 【求助】关于k点单位 (3/726) davidyow 2010-06-24 2010-06-24 19:19:51 by gongchangjie
[MS] 【求助】MS5.0安装后无法计算 (3/904) snowmami 2010-06-11 2010-06-24 17:16:40 by snowmami
[Vasp&Me ] 【求助】新虫使用VASP。请问怎样设置POTCAR中的原子坐标啊? (4/863) dyc_2008 2010-06-24 2010-06-24 16:34:06 by qiqi2926
[MS] 【求助】如何通过discover或Amorpous cell 计算solubility parameter (5/679) zhhans77 2010-02-10 2010-06-24 16:02:13 by l253589424
[其他] 【求助】从头算、密度函数、以及第一性原理的含义是什么?有什么区别和联系? (6/1486) kongjing2009 2010-06-23 2010-06-24 15:40:20 by condensed
[MS] 【求助】请教ms机子配置细节    ( 1 2 ) (10/862) zhanping 2010-06-22 2010-06-24 15:32:50 by yindeqiang
[MS] 【求助】如何利用分子动力学加速DFT计算的收敛 (6/2237) forkn 2010-06-23 2010-06-24 15:22:30 by forkn
[MS] 【求助】计算弹性常数如何继续计算 (2/766) 静峰 2010-06-18 2010-06-24 15:16:14 by l253589424
[MS] 【求助】关于HfO2的结构 (2/2041) enola 2010-06-23 2010-06-24 14:21:27 by enola
[MS] 【求助成功】结构图不能移动 (4/652) 子虚乌有5388 2010-06-24 2010-06-24 13:07:25 by 子虚乌有5388
[其他] 【求助完毕】Vasp中Gamma点的振动能频率是验证过度态的充要条件吗? (6/1593) cenwanglai 2010-06-24 2010-06-24 12:59:16 by condensed
[QE(Pwsc ] 【求助】如何restart coordinates (2/435) howberg 2010-06-22 2010-06-24 12:21:18 by howberg
[MS] 【求助】键长拉伸多少可认为断裂? (6/1091) ddang100 2010-06-07 2010-06-24 12:07:01 by jiangxue
[Vasp&Me ] 【求助】vasp中能量差的表示 (2/406) 小木虫于 2010-06-24 2010-06-24 10:56:09 by 小木虫于
[Vasp&Me ] 【求助】vasp手册中的一个问题 (1/341) 小木虫于 2010-06-24 2010-06-24 10:49:02 by condensed
[Wien2k& ] 【求助】初始电荷密度出错 (评阅+1) (1/284) 学员jVr5Ej 2010-06-21 2010-06-24 10:13:52 by condensed
[MS] [关贴]【原创】关于Ag2O能带结构和态密度计算结果异常问题 (评阅-2) (1/2056) xgquanjun 2010-06-24 2010-06-24 10:12:25 by condensed
[其他] 【其他】大家投过JCC吗? (2/356) hpli517 2010-06-23 2010-06-24 09:09:55 by hpli517
[MS] 【求助】MS算后自动关机 (1/788) yijia_ctgu 2010-06-24 2010-06-24 09:04:21 by sikasun
[MS] 【求助】分子选择 (6/833) renwenpo 2010-06-13 2010-06-24 08:39:42 by renwenpo
[MS] 【求助】求3C-SiC的icsd数据(已找到) (0/173) astrolia 2010-06-21 2010-06-24 07:58:07 by astrolia
[MS] 【求助】amorphous cell计算的内聚能如何转换为flory-huggins参数? (0/556) l253589424 2010-06-23 2010-06-24 07:57:44 by l253589424
[MS] 【求助】如何计算或确定原子的共价半径 (3/1583) xmc8362 2010-06-11 2010-06-23 22:18:06 by beefly
[其他] 【求助】问下JCPM和PLA那个审稿更快写啊 (4/630) beyondstar 2010-06-20 2010-06-23 22:07:19 by dawnlight
[QE(Pwsc ] 【求助】PWSCF中Ti的赝势是不是有问题呢?    ( 1 2 ) (17/1811) identation 2010-06-19 2010-06-23 21:12:40 by goldenfisher
[QE(Pwsc ] 【讨论】讨论使用vasp超软赝势参数生成pwscf超软赝势文件的可行性 (评阅+2) (6/2176) 灯塔守望者 2010-06-22 2010-06-23 19:57:20 by 灯塔守望者
[MS] 【求助】错误的原因 (3/249) wanfei 2010-06-21 2010-06-23 19:41:27 by wanfei
[其他] 【求助】在共混物中把每种组分区分出来 (2/286) l253589424 2010-06-22 2010-06-23 19:33:36 by l253589424
[MS] 【求助已解决】依旧是MS的安装问题,实在是解决不了,还请各位高人出手相救! (评阅+1) (7/876) zodlee 2010-06-23 2010-06-23 18:15:30 by zodlee
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