24小时热门版块排行榜    

申请当版主 | 存档区 |应助排行|1ST强帖排行 小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 订阅

管理团队 (金币库 94060.3 充值 )

主管区长：
月只蓝小红豆
主管版主：
漫天飘雪蛋蛋小童鞋franch

杰出贡献者

专家顾问：
souledge卡开发发dxcharlaryjpchou
荣誉版主：
spurzdhloverwuchenwfwuli8aylayl08zxzj05nono2009fegg7502youzhizhezzy870720zuuv2010御剑江湖yjcmwgkliliangfangben_ladengcenwanglaifzx2008ljw4010
荣誉成员：
ym23yjmaxpaynexirainbowwatermallice_rainstudy163minmin_0082003yllipro_junjieellsakingmazuju028zjuerstractorgzqdyouxiazhang668WDD880227y1ding
22604159/227首页上一页157158159160161162下一页
全部 热点前沿问题讨论 MS Vasp&MedeA Wien2k&FLAPW&ELK Abinit Siesta&Smeagol&Atk QE(Pwscf) 资源 其他 版务
回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 26申博求博导推荐-遥感图像处理方向 spirit_ 2026-01-27 刚刚
[Vasp&Me ] [已完结]文献中掺杂金属原子的价态及确定方法有误，是否值得给PRB写篇comment?    ( 1 2 ) (12/2363) cenwanglai 2011-12-14 2013-07-24 20:38:20 by liuliuji
[QE(Pwsc ] [已完结]关于DFT+U (2/1626) huazhorg 2013-07-24 2013-07-24 19:49:43 by huazhorg
[QE(Pwsc ] [已完结]xcrysden安装求助！ (4/1242) stonezhoujun 2012-09-05 2013-07-24 16:21:25 by 卡崔娜
[Vasp&Me ] [已完结]求助解释伯恩有效电荷的物理意义 (5/3616) kuangfg1987 2013-07-21 2013-07-24 11:16:15 by stractor
[其他] [已完结]Pbs jobstate显示为C (3/1623) 1.414 2013-07-22 2013-07-24 09:30:36 by future_wl
[MS] [已完结]triclinic晶系的弹性系数Born判据 (3/987) 空心立方体 2013-07-23 2013-07-24 08:33:41 by lq6865387
[MS] [已完结]用网络版本的MS做了一些实验，想发表文章，能否恳请一个作者姓名和单位    ( 1 2 ) (15/1186) zodlee 2013-07-15 2013-07-24 08:31:06 by lq6865387
[Vasp&Me ] [已完结]split_dos后如何导入origin 求大侠指导 (3/823) lzlgcdc 2013-07-20 2013-07-23 18:46:50 by lzlgcdc
[MS] [已完结]CASTEP做的掺杂TiO2的光学性质分析    ( 1 2 ) (10/1720) utopia0605 2013-05-15 2013-07-23 17:34:40 by 707462558
[资源] [已完结]求帮忙下一篇science direct上的老文章！！ (2/528) cibmpc 2013-07-23 2013-07-23 10:22:22 by lq6865387
[热点前沿 ] [已完结]到底有没有自旋极化 (7/1604) gemucai 2013-07-22 2013-07-23 10:21:16 by lq6865387
[MS] [已完结]MS在LINUX上的安装 (5/907) yangyangwlhx 2013-07-21 2013-07-23 10:16:26 by lq6865387
[MS] [已完结]求助，哪位大神能告诉我用CASTEP怎么样能把SI（5512）表面重构 (4/514) 宋小六666 2013-07-16 2013-07-22 19:44:00 by USTC_STM
[MS] [已完结]建好的胞中不同原子大小是一样的，为什么 (5/734) yqq2008apple 2013-07-18 2013-07-22 14:52:50 by zlin610
[Vasp&Me ] [已完结]VASP计算失败问题 (2/978) janet2012222 2013-07-20 2013-07-22 13:14:59 by zphu_nku
[Vasp&Me ] [已完结]如何计算气体分子再某一温度下的熵？ (1/1713) emilyoyang 2013-07-20 2013-07-22 13:12:23 by zphu_nku
[Vasp&Me ] [已完结]vasp安装？求助？ (4/844) kobe6777 2013-07-18 2013-07-21 23:25:18 by kobe6777
[Vasp&Me ] [已完结]split_dos与vp使用问题 (2/879) lzlgcdc 2013-07-21 2013-07-21 21:22:08 by lzlgcdc
[MS] [已完结]MS模型的建立 (4/852) 356284249 2013-07-13 2013-07-21 18:04:47 by 356284249
[Vasp&Me ] [已完结]六角晶体中心金属离子5个d轨道分布 (0/497) 刘仕晨 2013-07-21 2013-07-21 18:04:09 by 刘仕晨
[MS] [已完结]安装MS6.1 出现问题 (3/752) fyz_ok 2013-07-20 2013-07-20 22:27:38 by fyz_ok
[Vasp&Me ] [已完结]求处理CHGCAR成MS可画图格式win下程序 (0/568) lzlgcdc 2013-07-20 2013-07-20 16:08:41 by lzlgcdc
[MS] [已完结]MS6.0并行使用必须使用Intelmpi？！我装的是MPICH2 难道不行？！    ( 1 2 3 ) (29/2191) tonglijia 2013-05-06 2013-07-20 07:24:24 by tonglijia
[Vasp&Me ] [已完结]TiO2(110) 1Vo情况时的DOS图与文献对应不上，求探讨！    ( 1 2 ) (10/1336) physiclin 2013-07-19 2013-07-19 19:00:54 by physiclin
[资源] [已完结]求Na3P7的晶体结构 (0/312) xiaoboy185 2013-07-19 2013-07-19 13:20:02 by xiaoboy185
[其他] [已完结]π键和σ键在总电荷密度图上有什么不同吗 2D或者3D 求教 (0/573) lzlgcdc 2013-07-19 2013-07-19 12:25:15 by lzlgcdc
[MS] [已完结]Mg3Bi2 (4/957) ly277823541 2013-07-16 2013-07-19 11:13:34 by ly277823541
[资源] [已完结]PRB上第一性原理文献求助 (1/468) 天真可爱521 2013-07-19 2013-07-19 10:37:27 by valenhou001
[QE(Pwsc ] [已完结]求助啊。刚买的计算机求大神给个测试 时间长点的例子。 (6/752) Pinkman 2013-07-18 2013-07-19 10:09:48 by Pinkman
[Vasp&Me ] [已完结]vasp搜过渡态的精算部分怎么进行？ (6/1101) niuxiaoqi721 2013-07-16 2013-07-19 09:08:20 by emilyoyang
[MS] [已完结]有谁用DPD做过RDF图像的？ (0/303) pielang 2013-07-19 2013-07-19 08:58:23 by pielang
[MS] [已完结]原子坐标 (2/405) youziyouzi 2013-07-18 2013-07-19 08:57:47 by lq6865387
[Vasp&Me ] [已完结]请问C2/m群有invertion symmetry吗? (1/593) lalaloyo500 2013-07-18 2013-07-18 20:01:38 by beefly
[Wien2k& ] [已完结]界面结构自旋极化后态密度 (2/505) fansw1129 2013-06-29 2013-07-18 16:36:09 by fansw1129
[MS] [已完结]Amorphous cell 中的密度问题    ( 1 2 ) (11/2899) yida 2013-03-07 2013-07-18 14:26:59 by yida
[MS] [已完结]离化能的计算 (0/433) youziyouzi 2013-07-18 2013-07-18 14:05:22 by youziyouzi
[热点前沿 ] [已完结]咨询超级计算中心价格    ( 1 2 ) (11/1530) anhui_dali 2013-07-17 2013-07-18 13:57:39 by anhui_dali
[MS] [已完结]Forcite分子动力学模拟分析 (2/1188) gynan2008 2013-07-17 2013-07-18 08:39:54 by gynan2008
[MS] [已完结]dmol3计算自旋单态氧气时，参数如何设置？是不选Spin unrestricted吗？ (0/880) 乡村非主流 2013-07-17 2013-07-17 22:05:01 by 乡村非主流
[MS] [已完结]有没有用MS做过化学吸附的同学？ (2/999) 伊点若天 2013-07-17 2013-07-17 20:15:17 by xiaohe667788
[MS] [已完结]聚乙烯建模 (1/661) xdr 2013-07-16 2013-07-17 14:31:00 by 达达还是达达
[热点前沿 ] [已完结]如何导出电荷密度等高线对应的x,y,z (2/537) windring 2013-07-17 2013-07-17 14:24:50 by windring
[MS] [已完结]siesta 导入到MS (2/418) wcg757176 2013-07-16 2013-07-17 10:19:55 by love5264
[MS] [已完结]关于如何用MS切Ru(0001)面的疑惑~ (9/2256) 乡村之亭 2013-07-16 2013-07-17 09:18:19 by 伊点若天
[Vasp&Me ] [已完结]求助文献 J. Phys. Chem. B 2006, 110, pp622–630 (1/277) sjzxbe 2013-07-16 2013-07-16 10:28:41 by sjzxbe
[MS] [已完结]求Mg(OH)2的晶格参数 (1/282) 2011200073 2013-07-15 2013-07-16 09:30:16 by DFPT
[QE(Pwsc ] [已完结]Pwscf 固定原子（表面体系）算声子谱 (4/1654) alasq 2013-07-05 2013-07-15 21:42:06 by alasq
[Vasp&Me ] [已完结]vasp 培训 (2/411) 飞翔的老鹰 2013-07-14 2013-07-15 19:17:20 by 飞翔的老鹰
[Vasp&Me ] [已完结]关于vasp计算前的准备 (2/450) sungjen 2013-07-15 2013-07-15 15:41:09 by sungjen
[MS] [已完结]如何对整片石墨烯的键长做拉伸或者压缩 (6/1527) iodine890404 2013-07-14 2013-07-15 11:06:52 by iodine890404
[Vasp&Me ] [已完结]关于脚本程序如何使用的问题 (0/270) sungjen 2013-07-15 2013-07-15 09:54:58 by sungjen
[Vasp&Me ] [已完结]在vasp计算里，有没有好的只优化原子位置和晶胞体积的方法？ (8/2755) wang-lf09 2011-11-23 2013-07-15 05:23:17 by 峰云陈
[资源] [已完结]early and late 过渡态 (6/798) maoshanjun 2013-07-10 2013-07-14 22:45:38 by maoshanjun
[Vasp&Me ] [已完结]表面结构优化是否需要优化A，B轴（C轴方向为真空层） (1/1097) fanjing_83 2013-07-10 2013-07-14 22:22:29 by gavinliu7390
[Siesta& ] [已完结][关贴]K点在TranSIESTA计算中的作用    ( 1 2 ) (12/3284) zhangguangping 2013-06-09 2013-07-14 20:19:00 by valenhou001
[MS] [已完结]声子离散曲线 声子态密度 温度与弹性常数关系 (3/2126) nwpu2010 2012-12-24 2013-07-14 20:11:31 by kervinzhao
[MS] [已完结]急求怎样计算轨道成键电子数与单电子数 (1/3402) kcy87123777 2013-06-26 2013-07-14 10:29:06 by lq6865387
[MS] [已完结]高压下弹性常数计算 (5/712) hwceng0816 2013-07-13 2013-07-13 22:01:02 by kervinzhao
[MS] [已完结]C4H (0/331) 只开一次的竹 2013-07-13 2013-07-13 21:23:26 by 只开一次的竹
[Vasp&Me ] [已完结]VASP内存问题 (0/2169) janet2012222 2013-07-13 2013-07-13 21:12:52 by janet2012222
[资源] [已完结][关贴]求几篇文献 (0/183) zhlhhc 2013-07-13 2013-07-13 20:54:53 by zhlhhc
[MS] [已完结]如何设定带分数电荷的H，钝化表面的悬挂键,修改formal charge还是charge？ (1/1648) jieren2013 2013-07-12 2013-07-13 10:00:17 by jieren2013
[MS] [已完结]帮忙计算一下K0 所需参数都有 (2/509) wangfly2009 2013-07-12 2013-07-13 08:29:18 by hwceng0816
[MS] [已完结]MS中聚合物单元的compression/expansion过程 (3/358) 敏sunflower 2013-05-12 2013-07-13 07:28:11 by shujim
[资源] [已完结]Rietica结构精修步骤 (1/983) puzhenggan 2013-04-08 2013-07-13 06:31:03 by puzhenggan
[Vasp&Me ] [已完结]VASP计算GW可以使用PAW Pseudo potential吗？能给个范例不？ (0/393) maxfei 2013-07-13 2013-07-13 03:05:07 by maxfei
[热点前沿 ] [已完结]这样的能带怎么解释 (0/242) jdelfino 2013-07-12 2013-07-12 22:40:22 by jdelfino
[MS] [已完结]复合材料的建模 (0/1327) C40814052 2013-07-12 2013-07-12 15:05:44 by C40814052
[Vasp&Me ] [已完结]弹性常数原子单位转换 (3/1395) lesdiables 2013-07-09 2013-07-12 14:30:22 by lesdiables
[MS] [已完结]forcite 动力学 能量图 (1/606) ning_8023cui 2013-07-11 2013-07-12 12:42:31 by ning_8023cui
[MS] [已完结]请问各位有没有关于计算NiCuZn铁氧体的文献？或者有关于其计算参数设置的 (3/652) mls6422 2013-07-11 2013-07-12 09:50:20 by mls6422
[Vasp&Me ] [已完结]mpd并行出错 (3/805) panjinbo87 2013-07-11 2013-07-12 09:42:54 by 刘仕晨
[MS] [已完结]V-R-H 近似方法计算弹性模量 (2/1687) luoyixiu1 2013-07-11 2013-07-12 09:15:02 by luoyixiu1
[其他] [已完结]如何用Matlab 解偏微分方程 (1/644) duanduan2011 2012-02-16 2013-07-12 07:37:59 by zsmj12
[MS] [已完结]求助一个电脑问题 (5/899) 飘在空中的雨 2011-12-20 2013-07-12 06:07:17 by jiangyun2
[Vasp&Me ] [已完结]Vasp能计算电荷转移的具体数值么？ (6/3993) Gina88 2012-12-13 2013-07-12 05:49:43 by Lathander
[Vasp&Me ] [已完结]键合能力的强弱与形成单键或者双键有关系吗    ( 1 2 ) (12/2256) lzlgcdc 2013-07-10 2013-07-11 23:28:05 by lzlgcdc
[热点前沿 ] [已完结]关于Al-N键长的实验值和理论值，有文献报道吗？ (5/923) qzz502 2013-07-10 2013-07-11 22:39:54 by stractor
[Vasp&Me ] [已完结]vasp并行运算出现问题：mpivars.sh: No such file or directory (3/1458) dead_soul 2013-07-05 2013-07-11 20:35:17 by dead_soul
[其他] [已完结]求gamess 输入使用自定义ECP的例子？ (0/429) 黯焰 2013-07-11 2013-07-11 20:32:30 by 黯焰
[Abinit] [已完结]DFT研究金属酶 (4/962) 红色石头6739 2012-09-12 2013-07-11 19:21:03 by wangf44
[Vasp&Me ] [已完结]求：处理vasp数据文件LOCPOT的f90脚本 (0/638) cocopengy 2013-07-11 2013-07-11 18:19:41 by cocopengy
[MS] [已完结]倾尽金币求弹性系数的计算 (5/538) wangfly2009 2013-07-11 2013-07-11 17:39:20 by xiaohe667788
[MS] [已完结]急求：怎样将原子的能级标记出来 (2/1080) kcy87123777 2013-07-10 2013-07-10 21:59:46 by sunboyccc
[其他] [已完结]求MS计算机配置 (4/765) qx0813 2013-07-10 2013-07-10 19:24:43 by xiaohe667788
[MS] [已完结]请教各位，做掺杂计算时是要保持原来结构的对称性还是改为P1对称性？    ( 1 2 ) (11/2487) 57636672 2013-07-05 2013-07-10 16:01:49 by xyzzz986
[MS] [已完结]MS中的HP-MPI配置问题 (0/406) wl1258 2013-07-10 2013-07-10 15:49:52 by wl1258
[MS] [已完结]求氧化铝晶体sapphire在MS中单胞的画法 (0/293) hitlby 2013-07-10 2013-07-10 15:34:44 by hitlby
[Vasp&Me ] [已完结]超胞能量與ENCUT設置 (1/425) egg19900805 2013-07-10 2013-07-10 15:32:58 by qzz502
[MS] [已完结]如何利用计算结果在ms建模 (6/1688) 骑英奔腾 2012-12-18 2013-07-10 15:25:38 by 天道and酬勤
[Vasp&Me ] [已完结]求最新VASP雁势 （非 PAW_GGA W 21Dec2000版的）(有大量金币哦) (3/1312) wyding 2012-03-20 2013-07-10 13:53:41 by relonfbq
[资源] [已完结]求篇论文 (评阅-1) (2/250) tablesos 2013-07-10 2013-07-10 13:39:04 by tablesos
[Vasp&Me ] [已完结]vasp脚本提交计算问题 (0/1225) wanglikun08 2013-07-10 2013-07-10 11:39:42 by wanglikun08
[MS] 计算声子出错 5 (0/574) chengcai@ 2013-07-10 2013-07-10 10:33:14 by chengcai@
[Vasp&Me ] [已完结]计算超原胞的能带时，k点坐标怎么选取？ (2/1535) xiaogai 2013-07-09 2013-07-10 10:27:36 by 倔强的坚果墙
[MS] [已完结]MS 做多层表面的问题    ( 1 2 ) (12/2114) 李佳佳佳 2011-06-23 2013-07-10 07:55:50 by jieren2013
[Vasp&Me ] [已完结]关于杂化泛函的问题 (4/2883) mazuju028 2013-05-25 2013-07-09 20:14:14 by wangchenju
[MS] [已完结]请问这两个模型是怎么建立出来的，跪求！！！ (2/367) good---apple 2013-07-08 2013-07-09 19:56:12 by 小韧1
[MS] 求助点有关声子计算与分析的文章 5 (0/241) chengcai@ 2013-07-09 2013-07-09 15:34:39 by chengcai@
[MS] [已完结]求资料 MS 晶体建模基本方法 (7/1480) yangyangwlhx 2013-07-08 2013-07-09 14:58:15 by yangyangwlhx
22604159/227首页上一页157158159160161162下一页
相关版块跳转
查看