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 94048.7 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
22598185/226首页上一页183184185186187188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] 之前让一硕士生水了7个发明专利，现在这7个获批发明专利的维护费可从哪儿支出哈？ 瞬息宇宙 2025-12-19 刚刚
[Siesta& ] [已完结]如何通过ATK软件计算考虑自旋的透射谱，就是自旋向上和向下的分开计算的 (1/776) physuser 2012-09-08 2012-09-12 18:46:14 by yzzzwei
[MS] [已完结]windows7系统64位，装了MS5.5里面的图标都一样，怎么办？急 (5/752) wangth08 2012-09-10 2012-09-12 17:15:46 by wuguohao111
[MS] [已完结]AC 形成氢键 (3/493) huangshuang1 2012-09-12 2012-09-12 16:42:32 by huangshuang1
[MS] [已完结]MS 结果求助 见图 (1/211) cg陈 2012-09-12 2012-09-12 14:50:29 by cg陈
[Vasp&Me ] [已完结]bader    ( 1 2 3 ) (20/1947) fjfuzhou 2012-07-01 2012-09-12 13:23:46 by haowenping
[Vasp&Me ] [已完结]DO3结构计算反铁磁 (2/660) llg1987 2012-09-12 2012-09-12 13:17:21 by souledge
[MS] [已完结]关于弹性常数例如C11，C12的初始准确描述的课本 (5/3290) liuxiaomai 2012-09-07 2012-09-12 10:44:46 by xiariyumi
[Abinit] [已完结]自旋轨道耦合的计算费米能级的位置总是比文献中高一些，纠结 (1/815) 80150081 2012-06-19 2012-09-11 20:54:46 by sars518
[Vasp&Me ] [已完结]vasp运行时报错： Error reading item 'IMAGES' from file INCAR. (8/1444) fy-dream 2012-09-07 2012-09-11 20:44:59 by fy-dream
[Vasp&Me ] [已完结]【求助】关于VASP说明书的问题。我不懂说明书的方法 (3/484) chenxin1992 2012-08-27 2012-09-11 20:10:58 by BlueAurora
[Vasp&Me ] [已完结]根据born effect charge张量，求电极化矢量 (0/470) tuhaidan 2012-09-11 2012-09-11 20:03:35 by tuhaidan
[热点前沿 ] [已完结]请问石墨烯量子点与石墨烯场效应晶体管的关系 (0/326) microweiliu 2012-09-11 2012-09-11 17:09:27 by microweiliu
[资源] [已完结]ms5.0 windows版本下载 (1/303) fengyidai 2012-09-11 2012-09-11 16:58:55 by zhminyi
[Vasp&Me ] [已完结]vasp 计算结果画PDOS图 (2/1874) xiehui0608 2012-09-11 2012-09-11 16:43:01 by 9789074
[MS] [已完结][关贴]Dmol 算出福井函数后，怎么画出这种等高线图啊？？？ (1/1274) gkf高 2012-05-28 2012-09-11 14:22:55 by gkf高
[Vasp&Me ] [已完结]DIPOL如此设置对吗？ (2/1370) tuhaidan 2012-07-03 2012-09-11 12:11:06 by tuhaidan
[MS] [已完结]MS求助 切面后如何建立单元胞 (6/1091) cg陈 2012-09-10 2012-09-11 11:13:40 by cg陈
[QE(Pwsc ] [已完结]求助 (1/285) 常乐12 2012-09-06 2012-09-11 11:07:15 by cj4566
[Vasp&Me ] [已完结]与vasp连接的软件如何设置计算时的核数？ (0/1859) tt-0-8 2012-09-11 2012-09-11 10:38:37 by tt-0-8
[MS] [已完结]到底在计算还是没算？ (7/845) wunianleng 2012-09-05 2012-09-11 09:49:51 by wunianleng
[MS] [已完结]二氧化钛纳米管的构建 (0/400) 707462558 2012-09-11 2012-09-11 09:49:11 by 707462558
[Vasp&Me ] [已完结]用vasp的DFPT计算玻恩有效电荷应该是什么过程 (8/2574) byin 2011-09-21 2012-09-11 09:31:32 by tuhaidan
[MS] [已完结]如何找出LO TO劈裂 (1/1030) future_wl 2012-06-29 2012-09-11 07:21:26 by future_wl
[Vasp&Me ] [已完结]VASP静态自洽计算，能量升高7eV，然后局域磁矩消失，请问是什么问题？ (8/2464) liyong.gan 2012-08-24 2012-09-10 23:02:45 by fanarsenal
[资源] [已完结]求文献 (0/240) 轻轻飘过之 2012-09-10 2012-09-10 22:30:46 by 轻轻飘过之
[MS] [已完结]不能和QQ同时用 (5/646) 困龙 2012-08-29 2012-09-10 21:05:07 by 困龙
[MS] [已完结]DPD模拟帮助文件中的例子出错 (3/485) chenzihan 2012-09-07 2012-09-10 19:23:58 by nan1026feng
[MS] [已完结]如何计算铁磁能量和反铁磁能量 (1/1072) mengchouchou 2012-09-10 2012-09-10 16:20:42 by vasp001
[Vasp&Me ] [已完结]vasp DFPT方法求 Born effect charge ？ 相关资料？ INCAR如何设置？ (0/307) tuhaidan 2012-09-10 2012-09-10 15:29:41 by tuhaidan
[Vasp&Me ] [已完结]VASP结构优化出错 (9/2156) thelrgbird 2011-09-15 2012-09-10 12:18:33 by future_wl
[Vasp&Me ] [已完结]vasp计算中的dE是那两个数值之差 (5/1371) sunxuancheng 2011-11-27 2012-09-10 08:22:59 by future_wl
[MS] [已完结]请教CASTEP中上/下自旋能带结构图分别对应alpha和beta的能带结构图？ (1/1503) 绿世奇球 2012-09-09 2012-09-10 00:12:59 by souledge
[热点前沿 ] [已完结]ISCD导出晶体结构出现问题，希望各路大侠指教！ (5/1142) yylhoodma 2012-08-29 2012-09-09 21:30:48 by 水晶蚂蚁
[MS] [已完结]material studio 安装问题    ( 1 2 ) (14/1082) liutaifeng 2012-09-07 2012-09-09 21:06:36 by 绿世奇球
[MS] [已完结]ms中的一个问题    ( 1 2 ) (13/1368) liangjun44 2012-05-28 2012-09-09 20:09:35 by liangjun44
[MS] [已完结]建模求助 (2/324) fengshiquan 2012-09-08 2012-09-09 11:17:04 by shulezhang
[Vasp&Me ] [已完结]立方zro2 totalDOS和band图出现问题！！！ (1/582) yylhoodma 2012-09-08 2012-09-09 10:22:57 by zhangfan2192
[Vasp&Me ] [已完结]ZBRENT: fatal internal in brackting (1/1170) ffzx 2012-09-09 2012-09-09 10:16:31 by zhangfan2192
[MS] [已完结]弹性常数计算和文献相差很大    ( 1 2 ) (12/1001) hwceng0816 2012-07-21 2012-09-09 06:54:34 by jmsdxyf
[MS] [已完结]MS菜鸟求助各位大侠 (4/664) wyywyy8888 2012-04-02 2012-09-09 06:37:13 by 夏小莫
[热点前沿 ] [已完结]abinit安装错误 (0/392) wanwanq 2012-09-09 2012-09-09 01:04:24 by wanwanq
[MS] [已完结]关于CASTEP模板计算电脑配置问题 (4/1093) 444239852 2012-09-06 2012-09-08 23:43:25 by Zpffpz
[MS] [已完结]Fermi level not found (2/508) liuxiaomai 2012-09-07 2012-09-08 21:20:20 by mywtfmp3
[其他] [已完结]JPCL被拒，推荐投到JPCC，投到JPCC还会是以前那几个审稿人吗？ (3/2044) dream意 2012-09-07 2012-09-08 20:25:36 by cenwanglai
[MS] [已完结]急求！！如何简化晶体结构！ (7/1508) lyl0514 2012-09-05 2012-09-08 17:09:52 by lyl0514
[Siesta& ] [已完结]reorganization energy (2/466) kaypu 2012-09-07 2012-09-08 15:21:30 by kaypu
[Vasp&Me ] [已完结]请教购买过vasp的小组 (0/230) njdxllwl 2012-09-08 2012-09-08 09:56:27 by njdxllwl
[Vasp&Me ] [已完结]怎么算不了单原子    ( 1 2 ) (17/1422) chenxin1992 2012-09-06 2012-09-08 09:13:08 by chenweiguang
[其他] [已完结]各种坐标的区别 (1/887) xihuanhuan 2012-09-07 2012-09-07 20:14:16 by beefly
[MS] [已完结]ms建模问题    ( 1 2 ) (12/792) 菲顶顶 2012-09-05 2012-09-07 19:46:45 by 菲顶顶
[MS] [已完结]求可用的MS 5.0的.lic (5/1664) marshors 2012-02-05 2012-09-07 13:01:20 by 就是小新
[MS] [已完结]Dmol3 运行失败 (3/564) huangshuang1 2012-08-27 2012-09-07 11:24:46 by 水晶蚂蚁
[MS] [已完结]不等价掺杂价态的确定 (0/737) iamphfeng 2012-09-07 2012-09-07 11:12:24 by iamphfeng
[MS] [已完结]哪位大侠帮一下小弟 (0/196) 夏小莫 2012-09-07 2012-09-07 10:31:41 by 夏小莫
[Vasp&Me ] [已完结]怎么用vasp的计算结果分析分子中各原子带电多少情况 (6/1627) wang-lf09 2012-06-18 2012-09-07 08:08:41 by fjfuzhou
[MS] [已完结]castep 运行失败    ( 1 2 ) (10/1001) 菲顶顶 2012-09-01 2012-09-06 21:21:59 by liutaifeng
[MS] [已完结]关于态密度的单位。。。 (2/3832) 浩之轻扬 2012-09-06 2012-09-06 19:24:48 by 浩之轻扬
[其他] [已完结]第一性原理就算是不是高配置的计算机就可以了不需要买服务器 (3/1009) 164859319 2012-09-05 2012-09-06 16:43:57 by liuyf1110
[MS] [已完结]热力学性质的计算 (1/883) fengshiquan 2012-09-05 2012-09-06 16:33:41 by fengshiquan
[Wien2k& ] [已完结]wine2k的图形界面建立石墨烯的结构出错，求助！ (2/1228) tongji888 2012-09-05 2012-09-06 15:46:22 by tongji888
[QE(Pwsc ] [已完结]氧化锌吸附染料的pwscf计算    ( 1 2 ) (16/1943) cj4566 2012-07-13 2012-09-06 14:13:10 by yanglina062
[其他] [已完结]找人撒 (0/194) rex881026 2012-09-06 2012-09-06 10:59:39 by rex881026
[Abinit] [已完结]运行Abinit，提示illegal instruction是怎么回事 (0/247) lufly89 2012-09-06 2012-09-06 10:17:42 by lufly89
[Vasp&Me ] [已完结]计算性质时，晶格弛豫得到的CHGCAR和WAVECAR文件还有用吗？ (6/1239) future_wl 2012-08-31 2012-09-06 09:24:54 by future_wl
[MS] [已完结]AgGaS2的CC相加压下的能量计算 (3/394) lyyzhangcong 2012-09-05 2012-09-05 23:42:33 by shmilylxc
[Vasp&Me ] [已完结]做NEB计算时，初始态和终了态的结构优化收敛精度可以和各image不一样么？ (2/915) jiehade123 2012-07-14 2012-09-05 21:43:28 by manester52
[MS] [已完结]finite temperature 怎么去理解？ (4/925) 浩之轻扬 2012-09-02 2012-09-05 21:29:22 by goldenfisher
[QE(Pwsc ] [已完结]relax优化的时候force震荡该怎么办啊 (5/794) cj4566 2012-07-26 2012-09-05 15:02:08 by yanglina062
[Vasp&Me ] [已完结]问大家一个问题，关于材料计算的 (0/204) chenxin1992 2012-09-05 2012-09-05 13:14:25 by chenxin1992
[Wien2k& ] [已完结]求助WIEN 2K下载 (3/702) lchchl 2012-09-05 2012-09-05 12:26:38 by lchchl
[MS] [已完结]CASTEP中的能带隙怎么看的？ (7/2397) 浩之轻扬 2012-09-01 2012-09-05 11:53:13 by ted1277
[Vasp&Me ] [已完结]铁磁与反铁磁状态下的磁矩大小差别很大。 (0/742) liushaking 2012-09-05 2012-09-05 10:49:39 by liushaking
[QE(Pwsc ] [已完结]pwscf 安装测试出问题。。求救 (2/707) 风萧萧栖 2012-08-31 2012-09-05 09:49:56 by 风萧萧栖
[Vasp&Me ] [已完结]求助一个分割程序 (0/224) kuangfg1987 2012-09-05 2012-09-05 09:40:01 by kuangfg1987
[MS] [已完结]MS是否可以计算铁电性能 (1ST强帖+1)(7/1938) yss2790 2011-05-04 2012-09-05 06:08:46 by gswylq
[Abinit] [专家] [已完结]Abinit计算声子问题    ( 1 2 ) (10/2535) souledge 2011-12-10 2012-09-05 05:43:49 by future_wl
[MS] [已完结]从ms里导出的坐标还需要优化吗 (3/423) 707462558 2012-09-04 2012-09-04 23:04:40 by 飞行鸟
[Vasp&Me ] [已完结]不同版本vasp 计算相同的超胞的能量 差了几十个meV 这算是合理或者是有问题？    ( 1 2 ) (10/2064) stewart1922 2012-09-02 2012-09-04 21:10:20 by Joannaouc
[Vasp&Me ] [已完结]为什么力没有达到收敛标准，就提示已经达到了收敛精度，并且停止了呢？    ( 1 2 3 4 5 ) (40/3604) c03185 2012-08-05 2012-09-04 17:03:26 by c03185
[MS] [已完结]已知InI空间群，晶格参数，原胞内原子坐标，如何建模？ (0/400) jay743 2012-09-04 2012-09-04 16:57:33 by jay743
[MS] [已完结]MS里怎么用原胞的坐标建结构 (6/2172) wuhen997 2012-03-30 2012-09-04 16:32:46 by jay743
[MS] [已完结]2X2X2原子替换问题    ( 1 2 3 4 ) (30/953) fds329 2012-08-29 2012-09-04 16:27:09 by fds329
[QE(Pwsc ] [已完结]使用pwscf时候 出现 segmentation fault ( core dumped) (1/525) topten-gg 2012-08-29 2012-09-04 16:26:57 by souledge
[MS] [已完结]Materials-studio＿ 如何建构 chlorophyll-叶绿素 (2/701) doisunny 2012-07-25 2012-09-04 15:20:06 by 鹰羽龙
[MS] [已完结]如何统计MS构建的盒子中粒子间的角度值 (0/280) lifei2008 2012-09-04 2012-09-04 15:04:52 by lifei2008
[Vasp&Me ] [已完结]BaTiO3 费米面出现在了带隙顶部 我看的文献都处在 底部啊 原因是什么 (0/322) jidibinghumc 2012-09-04 2012-09-04 14:10:57 by jidibinghumc
[MS] [已完结][关贴]CASTEP计算磁性 磁矩的分布 (0/786) 李佳佳佳 2012-09-04 2012-09-04 13:39:56 by 李佳佳佳
[QE(Pwsc ] [已完结]PWGUI打不开自带的例子 (1/388) cj4566 2012-01-11 2012-09-04 12:02:47 by zhyf1986
[Vasp&Me ] [已完结]求下载 p4vasp-win-0.3.20.zip 网址已告知【已完结】 (2/1385) ApolloYang 2012-04-25 2012-09-04 10:57:43 by feynman1965
[MS] [已完结]castep 计算问题 (6/1000) 菲顶顶 2012-09-03 2012-09-04 09:58:30 by 菲顶顶
[Vasp&Me ] [已完结]VASP 优化自动停掉，OUTCAR有WARNING: aliasing errors (1/1139) prpqling 2012-09-02 2012-09-04 09:25:36 by manester52
[MS] [已完结]求助一个EOS拟合想程序 eos做E-V曲线    ( 1 2 ) (18/1297) hwceng0816 2012-09-01 2012-09-04 09:20:56 by hwceng0816
[MS] [已完结]新手学习VASP,用MS建的Si(100)面模型和文献不一样，麻烦大家帮我看看怎么回事？ (0/381) datouwa 2012-09-04 2012-09-04 09:00:25 by datouwa
[其他] [已完结]那位朋友知道付费计算的地方？谢谢！ (7/723) 学员f8qsBw 2012-08-31 2012-09-04 08:29:35 by nwpu_1223
[MS] [已完结]体系中的原子个数百分比和质量百分比 (7/2497) 薛金祥 2011-05-24 2012-09-04 07:26:11 by 桔子11
[MS] [已完结]ms6.0优化计算时 跟文献值差的较远？ (0/156) si_lian 2012-09-03 2012-09-03 19:12:36 by si_lian
[热点前沿 ] [已完结]掺杂 禁带变宽的原因    ( 1 2 ) (19/2792) 陈茉 2012-02-15 2012-09-03 19:04:03 by highpy
[MS] [已完结]进行结构优化得到的最优构型就是最稳定构型吗 (2/586) 悠若花花 2012-09-03 2012-09-03 18:40:10 by xiao72379
22598185/226首页上一页183184185186187188下一页
相关版块跳转
查看