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[热点] 限项规定 newfuzzy1 2026-01-25 刚刚
[MS] [已完结]程序运行时出现 (0/574) 十年磨练 2014-07-08 2014-07-08 21:05:11 by 十年磨练
[MS] [已完结]如何用态密度图看带隙 (4/3384) shixiuyang 2014-07-06 2014-07-08 18:59:24 by wmy8802217
[MS] [已完结]惨杂晶体,可以帮建一下模吗? (2/697) 大堂9999 2013-04-28 2014-07-08 14:03:34 by danniechen
[MS] [已完结]非晶态淬火建模求助!! (8/1966) nihao000 2011-04-19 2014-07-08 13:05:13 by wdwhsfy
[Vasp&Me ] [已完结]vasp计算能带,刚开始就服务器就卡了    ( 1 2 3 ) (20/4774) fly_elephan 2012-03-06 2014-07-08 12:41:28 by snow0804
[Siesta& ] [已完结]请教关于金属半导体接触欧姆接触 (0/937) njuxyh 2014-07-08 2014-07-08 11:06:52 by njuxyh
[MS] [已完结]求materials-studio 6.0软件及license, 7.0安装不了 (3/2416) jj837834 2014-07-07 2014-07-08 00:29:55 by ll9999
[Vasp&Me ] [已完结]如何设置SX-LDA参数 (2/591) 灯塔守望者 2011-11-29 2014-07-07 23:45:43 by 西风瘦马1912
[Vasp&Me ] [已完结]单层二硫化钼的布里渊区高对称点kpoints文件怎么写~新手 (4/1568) 白小纸bql 2014-05-28 2014-07-07 23:40:11 by 白小纸bql
[Vasp&Me ] [已完结]求助,文献中的图是利用什么数据 画出来的(第一性原理计算软件) (4/1057) 死神冥舞 2014-07-04 2014-07-07 23:00:07 by 飞行鸟
[MS] [已完结]CASTEP收敛准则怎么确定的,优化晶胞结果对计算结果影响如何? (0/959) yunfei0350 2014-07-07 2014-07-07 21:59:24 by yunfei0350
[其他] [已完结]AgPO3 (0/1157) hechaoni 2014-07-07 2014-07-07 17:25:00 by hechaoni
[其他] [已完结]gnuplot 拟合曲线系数 (5/2857) weixp2008 2012-08-30 2014-07-07 17:07:03 by hchl0603
[Vasp&Me ] [已完结]用VASP计算得到单掺杂和双掺杂的形成能可以比较稳定性么? (1/1502) caesarly 2014-06-19 2014-07-07 16:06:31 by 张包包有点累
[其他] [已完结]snse功函数 (1/655) 微醉的晨光 2014-07-05 2014-07-07 14:46:12 by 微醉的晨光
[MS] [已完结]Pt nanoclusters (2/274) ygong2013 2014-07-03 2014-07-07 09:14:29 by ygong2013
[Vasp&Me ] [已完结]由磁矩如何确定孤对电子数? (0/1514) luolijin 2014-07-06 2014-07-06 20:31:10 by luolijin
[MS] [已完结]关于dmol3进行过渡态搜索中的energy of barrier    ( 1 2 ) (12/2616) amition 2012-01-04 2014-07-06 20:30:39 by 金柱
[Wien2k& ] [已完结]wien2k并行计算错误 (2/901) tongji888 2012-09-17 2014-07-06 11:20:30 by ljw4010
[Vasp&Me ] [已完结][关贴]sum_dos脚本解析 (1/794) 飞翔…… 2014-07-05 2014-07-05 20:50:00 by y1ding
[MS] [已完结]线性电荷图 (2/401) Tynosha 2014-07-02 2014-07-05 19:41:03 by Tynosha
[Abinit] [已完结]v_sim 安装 (5/4091) hisap-nano 2011-11-19 2014-07-05 14:08:07 by zyl雨田
[Vasp&Me ] [已完结]IBRION=2计算得到OSZICAR中无trialstep信息 (0/1539) yuanmie 2014-07-05 2014-07-05 13:28:01 by yuanmie
[QE(Pwsc ] [已完结]请问大家有用Pwscf做过NEB的么?cineb是不是非常慢? (0/782) ldxdwn 2014-07-04 2014-07-04 18:42:40 by ldxdwn
[Vasp&Me ] [已完结][关贴]求助:用VASP可以模拟STM图像相关问题 (0/411) bianyuan2680 2014-07-04 2014-07-04 16:22:02 by bianyuan2680
[MS] [已完结]求教内聚能和晶格能的区别 (1/2129) alexwpch 2014-07-03 2014-07-04 11:56:53 by c25968
[MS] [已完结]无机玻璃建模问题 (4/1142) wdwhsfy 2014-07-01 2014-07-04 11:55:43 by wdwhsfy
[MS] [已完结]热容单位转化? (3/674) hwceng0816 2012-08-02 2014-07-03 20:03:52 by kuner
[MS] [已完结]热熔单位cal/cell.k是什么意思 (1/1830) qunxing985 2011-10-25 2014-07-03 20:02:58 by kuner
[Vasp&Me ] [已完结]POSCAR的精度对结果的影响 (2/776) 白小纸bql 2014-07-02 2014-07-03 19:55:52 by 白小纸bql
[MS] [已完结]MS建立碲化铋非晶结构 求教,感谢指教之人 (2/568) 季节在更迭 2014-06-25 2014-07-03 18:59:07 by 季节在更迭
[MS] [已完结]EuO的能带图和文献的不一致,什么原因呢 (0/424) cauc_yx 2014-07-03 2014-07-03 14:00:32 by cauc_yx
[MS] [已完结]关于Dmol3优化过渡态的问题 (0/993) dongabcde 2014-07-03 2014-07-03 09:48:33 by dongabcde
[MS] [已完结]各向同性or各向异性 (4/1812) 怒冲星河 2014-06-30 2014-07-03 08:36:50 by qgqgrm
[其他] [已完结]Cr掺杂拓扑绝缘体Sb_2Te_3薄膜中反常霍尔效应的调控 (1/457) 阳光的影子 2013-10-30 2014-07-03 06:42:11 by 彬彬3028
[Vasp&Me ] [已完结]vasp.out文件中DAV、RMM等等具体什么意思? (8/10149) 困龙 2012-07-18 2014-07-03 05:04:35 by 困龙
[MS] [已完结]电荷布局分析 (2/4894) 吴娜0328 2014-03-26 2014-07-02 18:14:21 by 西北偏北1092
[MS] [已完结]CASTEP trajactory文件输出为 avi文件 (5/1013) wwgaochao 2011-05-25 2014-07-02 18:03:59 by zhl0373
[MS] [已完结]弹性系数 (0/267) zyf2875 2014-07-02 2014-07-02 17:28:52 by zyf2875
[Vasp&Me ] [已完结]计算DOS时如何选取电子组态,以及为何只选取部分组态? (2/337) chaiyong2013 2014-06-20 2014-07-02 16:45:45 by chaiyong2013
[MS] [已完结]如何用第一性原理计算焓变和熵变? (0/5081) dujunhui 2014-07-02 2014-07-02 16:09:01 by dujunhui
[MS] [已完结]materials-studio 7.0discover模块没有analysis功能 (0/609) a李燚周 2014-07-02 2014-07-02 15:19:25 by a李燚周
[MS] [已完结]MS7.0安装问题 (5/1759) sword1224 2014-06-30 2014-07-02 15:17:03 by sword1224
[Vasp&Me ] [已完结][关贴]菜鸟求助,氢对Fe2O3单胞做掺杂,掺杂前后DOS图解释 (1/701) shiyu_xueshu 2014-06-28 2014-07-02 14:46:12 by shiyu_xueshu
[其他] [已完结]如何得到PRIMITIVE_AXIS 参数 (0/1475) sbzhjh 2014-07-02 2014-07-02 11:59:00 by sbzhjh
[Vasp&Me ] [已完结]vasp+dfpt算声子性质用phonopy软件处理数据时得到band图真的不忍直视,它怎么了??    ( 1 2 ) (17/3520) happy小海 2014-05-27 2014-07-02 11:56:17 by sbzhjh
[Vasp&Me ] [已完结]MD结果分析--每个原子配位数随时间变化? (1/1344) xiaoboy185 2014-06-30 2014-07-02 11:36:04 by magicmonk
[资源] [已完结]Al-S,V-Pb原子键长 (0/276) hhp102 2014-07-02 2014-07-02 09:35:12 by hhp102
[MS] [已完结]关于晶格常数与原子坐标 (1/2395) shixiuyang 2014-07-01 2014-07-02 08:48:41 by pigrass
[Vasp&Me ] [已完结]关于 murn.x <inp.m>out.m 执行结果out.m问题!!! (4/1322) 踏行者 2014-01-01 2014-07-02 05:57:47 by 踏行者
[Vasp&Me ] [已完结][关贴]大家来帮我看看,实在是没折了,能想到的都试了。。。 (8/1636) lingch1990 2014-06-29 2014-07-01 22:05:19 by KalaShayminS
[Vasp&Me ] [已完结]请教各位大神,bader charge 的计算问题。急~~~    ( 1 2 ) (10/1961) xiaofeifei2 2014-07-01 2014-07-01 17:07:47 by lingch1990
[资源] [已完结]求电子版计算材料学基础! (2/1978) huzi2359 2014-06-25 2014-07-01 16:01:09 by 韩东岳_real
[Vasp&Me ] [已完结]DOSCAR画态密度    ( 1 2 ) (16/2964) repent03 2011-10-17 2014-07-01 13:14:05 by chengaoyuan
[MS] [已完结]三氧化二铬怎么切0001面 (0/331) gmm517943651 2014-07-01 2014-07-01 10:53:06 by gmm517943651
[Vasp&Me ] [已完结]准半金属 (0/260) xj20120828 2014-07-01 2014-07-01 10:02:49 by xj20120828
[Vasp&Me ] [已完结]VESTA软件同时显示球棒结构和多面体 (1/3004) 沐水公子 2014-06-30 2014-07-01 00:50:40 by mingtao
[Vasp&Me ] [已完结]二维体系优化 (0/261) 子虚乌有5388 2014-07-01 2014-07-01 00:45:21 by 子虚乌有5388
[QE(Pwsc ] [已完结]pwscf输出文件中没有Fermi能级??? (2/1249) huangpu2009 2014-06-30 2014-06-30 19:36:27 by huangpu2009
[其他] [已完结]不同元素的相同能级 能量高低 (2/1817) fcg1282 2014-06-27 2014-06-30 13:50:13 by fcg1282
[其他] [已完结]求利用第一性原理计算铁电材料的文章 (1/540) interding 2014-06-30 2014-06-30 13:10:46 by 379631818
[MS] [已完结]MS画CO分子球棍模型是C和O之间应该是单键吧! (4/1917) diyiyuanli 2014-06-27 2014-06-30 11:42:14 by diyiyuanli
[Vasp&Me ] [已完结]VASP 单点计算关键词 POTIM=0.5 (3/1979) bianyuan2680 2014-06-27 2014-06-30 09:50:50 by bianyuan2680
[其他] [已完结]大虾们,石墨稀上吸附硫化钼或者硫化钨的课题有谁做过吗 (0/311) cyx779 2014-06-30 2014-06-30 09:12:49 by cyx779
[QE(Pwsc ] [已完结]quantum-espresso 怎么优化石墨烯晶格常数 (5/4569) chuanghua304 2014-06-26 2014-06-30 09:09:00 by chuanghua304
[MS] [已完结]band structure    ( 1 2 ) (14/2095) S07111072 2014-06-25 2014-06-30 08:27:10 by pengmeifa
[Vasp&Me ] [已完结]CONTCAR文件 (6/1834) lgxyz 2013-10-17 2014-06-30 07:47:27 by 对马拉二胡
[Vasp&Me ] [已完结]求 VASP 与MedeA-vasp的优缺点 (7/3018) 小地雷2014 2014-06-05 2014-06-29 21:46:56 by guaiguaizhxd
[Vasp&Me ] [已完结]急!请教高手用vasp 优化Ni 团簇遇到的问题~    ( 1 2 ) (12/2332) 小小鑫000 2014-06-21 2014-06-29 17:42:46 by 小小鑫000
[其他] [已完结][关贴]态密度图的有关问题 (1/599) pcczhouwei 2014-06-29 2014-06-29 17:02:09 by liqizuiyang
[其他] [已完结]mass motion是什么 (0/689) baomamotuo 2014-06-28 2014-06-28 21:22:42 by baomamotuo
[MS] [已完结]关于计算化学吸附能 (0/661) hhkayhh 2014-06-28 2014-06-28 17:16:07 by hhkayhh
[Vasp&Me ] [已完结]关于berry phase计算极化,压电性质 (3/1514) 阚敏 2013-01-04 2014-06-28 11:07:47 by elliot.cc
[MS] [已完结]求几篇关于提到使用GGA泛函后体积增大的文章! (2/318) 西北偏北1092 2014-06-26 2014-06-28 09:28:55 by 西北偏北1092
[Vasp&Me ] [已完结]关于态密度计算问题,100金币求正解    ( 1 2 ) (14/1354) chiweijie 2014-04-01 2014-06-28 06:57:41 by ip0371
[热点前沿 ] [已完结]石墨烯波矢K在实际编程计算中的使用 (0/324) xhr188 2014-06-27 2014-06-27 23:00:49 by xhr188
[MS] [已完结]未知错误 (1/437) zhyhzbdx 2014-06-14 2014-06-27 19:01:30 by 迎风破浪
[Vasp&Me ] [已完结]求助:晶体Si(以及掺杂后) 光吸收谱为何与禁带宽度对不上 (2/981) 2007cr 2014-06-25 2014-06-27 12:06:27 by 2007cr
[Vasp&Me ] [已完结]VASP 磁矩计算偏大 该做何调整 (1/690) anatta1 2013-10-29 2014-06-27 12:02:43 by ip0371
[Vasp&Me ] [已完结]NPAR一般用在离子弛豫的时候还是等到静态计算的时候? (6/1055) byin 2011-09-21 2014-06-27 11:55:56 by ip0371
[热点前沿 ] [已完结]一般结构优化SiC和Al的时候,用什么交换关联势啊? (0/452) 最爱久久 2014-06-27 2014-06-27 10:14:57 by 最爱久久
[其他] [已完结][关贴]能带怎么计算 (4/587) cyx779 2014-06-26 2014-06-27 09:10:02 by clown9111014
[MS] [已完结]求助MS60在linux安装完后导入licenses可否有命令的方法?    ( 1 2 3 ) (25/2066) jiewei 2012-11-08 2014-06-27 08:20:15 by 言小乔
[MS] [已完结]which ultrasoft pseudopotential (4/1197) wunianleng 2011-05-09 2014-06-27 06:34:07 by clown9111014
[MS] [已完结]请问如何在不规整的表面进行小分子吸附计算 (0/434) roger0314 2014-06-26 2014-06-26 23:22:18 by roger0314
[MS] [已完结]MS安装后不能计算,出现提示:Failed to connenct to gateway......... (4/745) 杨健yangjian 2014-06-24 2014-06-26 22:28:43 by 杨健yangjian
[Vasp&Me ] [已完结]请问,vasp如何计算某个原子的成键电子数? (0/766) zhlhhc 2014-06-26 2014-06-26 19:12:50 by zhlhhc
[Siesta& ] [已完结]1 (0/265) joyce79928 2014-06-26 2014-06-26 14:41:02 by joyce79928
[Siesta& ] [已完结]1 (0/274) joyce79928 2014-06-26 2014-06-26 13:35:28 by joyce79928
[MS] [已完结][关贴]ms 6.0 for linux 安装问题 求助!!!!!!! (4/1218) c_羿 2014-06-24 2014-06-26 12:29:56 by c_羿
[MS] [已完结]NPT系综的平衡问题    ( 1 2 ) (10/3011) 笑问天 2011-06-27 2014-06-26 12:25:10 by wangyulinup
[Vasp&Me ] [已完结]急求LiNbO3 畸变R3C结构后,各原子的坐标 (4/607) jk射手座 2014-06-09 2014-06-26 10:22:12 by jk射手座
[MS] [已完结]关于结构优化时布里渊区路径变更的问题 (2/874) 西北偏北1092 2014-06-23 2014-06-25 23:29:20 by 西北偏北1092
[MS] [已完结]关于MS中键长得问题 (1/763) 西北偏北1092 2014-06-21 2014-06-25 22:52:13 by 西北偏北1092
[Vasp&Me ] [已完结]vasp.5.2安装make ld: cannot find -libmkl_intel    ( 1 2 ) (13/2734) 小韧1 2014-06-23 2014-06-25 16:19:41 by 小韧1
[MS] [已完结]Castep 不能计算钙钛矿极性晶体的声子 (0/583) yangchunrong 2014-06-25 2014-06-25 14:36:55 by yangchunrong
[资源] [已完结]求沈学础《半导体光谱和光学性质》电子书一本 (0/600) heechao 2014-06-25 2014-06-25 14:02:05 by heechao
[热点前沿 ] [已完结]求问Mo和Fe的初始自旋设置    ( 1 2 ) (15/3073) w2056275 2011-10-28 2014-06-25 13:25:58 by aixj775
[Vasp&Me ] [已完结]如何用vasp得到晶体势能在三维空间的分布 (0/684) quby7503 2014-06-25 2014-06-25 11:50:25 by quby7503
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