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 94346.5 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
22607184/227首页上一页182183184185186187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] 小木虫上这么多卖论文的，真有人买论文么？感觉没必要啊 Tide man 2026-08-16 刚刚
[Vasp&Me ] [已完结]GotoBLAS2 安装到text 报错，求高手支援 (0/557) feifei36 2012-09-24 2012-09-24 11:16:04 by feifei36
[资源] [已完结][关贴]帮忙下两篇关于范德华力的文献 (0/300) rainxin2008 2012-09-24 2012-09-24 10:35:28 by rainxin2008
[Vasp&Me ] [已完结]SSH无法登录 (5/667) niuxiaoqi721 2012-09-23 2012-09-24 09:21:16 by niuxiaoqi721
[MS] [已完结]CASTEP在计算是出现问题啦，求大侠帮忙啊。。。    ( 1 2 ) (13/3818) 632280562 2012-03-11 2012-09-24 06:40:16 by nan1026feng
[资源] [已完结]求文献:Visible light-induced degradation of methylene blue on S-doped TiO2 (0/257) cosfrist 2012-09-23 2012-09-23 20:23:25 by cosfrist
[MS] [已完结]aggregate properties (0/251) hwceng0816 2012-09-23 2012-09-23 19:56:38 by hwceng0816
[MS] [已完结]finite temperatures 的解释 (3/527) 浩之轻扬 2012-09-23 2012-09-23 16:33:21 by fzx2008
[MS] [已完结]如何准确快速将原子移动到中心 (2/1285) w76990480 2012-09-23 2012-09-23 14:47:52 by w76990480
[MS] [已完结]硅灰石CaSiO3建模求助 (4/931) pumf 2011-11-23 2012-09-23 13:33:57 by zhangzhikun
[MS] [已完结]quasi-harmoni capproximation 对于熔点以上还适用吗？ (1/527) hwceng0816 2012-09-22 2012-09-23 13:30:54 by souledge
[MS] [已完结]弹性常数计算 (2/693) 嗨，大家好 2012-05-03 2012-09-23 11:58:01 by alyssadong
[Vasp&Me ] [已完结]很奇怪的石墨烯DOS，请大家帮忙看看    ( 1 2 ) (13/2866) AesNaegea 2012-07-05 2012-09-23 06:05:52 by chuanghua304
[MS] [已完结]关于AlGaN/GaN的能带图分析 (2/2985) yiyu1006 2012-05-11 2012-09-22 18:00:27 by pengliusss
[Vasp&Me ] [已完结]请教：截断能为什么是409这种奇怪的数字？为什么要交代未成对电子数Ns？ (9/1580) cenwanglai 2012-09-21 2012-09-22 17:02:09 by cenwanglai
[Vasp&Me ] [已完结]vasp 计算Fe dzx 态的电荷分布？ (0/309) gfei2008 2012-09-22 2012-09-22 16:05:13 by gfei2008
[Vasp&Me ] [已完结]VASP5.2光学性质 (2/819) x夏日的约定 2012-09-21 2012-09-22 09:22:24 by x夏日的约定
[MS] [已完结]超胞大小的变化会影响最终的禁带宽度结果吗 (0/858) guardian_qq 2012-09-21 2012-09-21 23:47:52 by guardian_qq
[MS] [已完结]求助，如何利用Dmol进行单分子计算，导入的分子结构是什么格式， (0/315) lilanyu 2012-09-21 2012-09-21 22:14:17 by lilanyu
[QE(Pwsc ] [已完结]请问这个电子云图是什么软件显示的 (6/2302) handsome_yj 2012-09-19 2012-09-21 16:55:34 by huazhorg
[Vasp&Me ] [已完结]openmpi安装问题，需要帮助！ (0/490) happyfishs 2012-09-21 2012-09-21 16:32:00 by happyfishs
[Vasp&Me ] [已完结]DOS图读出的带隙值比带图中的大 (2/1546) xx2008 2012-09-21 2012-09-21 15:16:06 by langxueyin
[Vasp&Me ] [已完结]VASP计算磁性 (3/612) mengfc 2012-09-19 2012-09-21 09:15:39 by jghe
[其他] [已完结]系统问题 (1/486) xmr0125 2012-09-17 2012-09-21 08:08:20 by xmr0125
[Vasp&Me ] [已完结]算DOS时出错    ( 1 2 ) (15/3746) thelrgbird 2011-10-04 2012-09-21 07:22:53 by hs0218
[其他] [已完结]请教一个石墨烯纳米带的问题 (8/1308) mengfc 2012-09-18 2012-09-20 21:20:10 by tiaozaoququ
[MS] [已完结]求教！关于DMol和CASTEP计算晶体和含表面的平板模型的区别 (评阅-3) (1/753) 月只蓝 2012-09-14 2012-09-20 21:19:01 by yourne
[Vasp&Me ] [已完结]表面的弛豫问题 (1/477) lyylyy1 2012-09-17 2012-09-20 21:11:40 by yourne
[Vasp&Me ] [已完结]差分电荷密度图 (1/1174) liuqun 2012-09-20 2012-09-20 20:31:08 by wenzhiqin
[MS] [已完结]MS5.5计算金属掺杂ZnO后不能分析各元素的态密度 (1/697) 菁菁亮 2012-09-19 2012-09-20 20:16:07 by wenzhiqin
[Vasp&Me ] [已完结]一般文献中提到的k点是指静态计算还是DOS计算 (5/1249) hyff0809 2012-09-10 2012-09-20 20:11:59 by hyff0809
[MS] [已完结]MS6.0 for Win抢先共享，本人亲测，绝对可用（115网盘下载） (7/2735) c5xiaoyi 2012-04-28 2012-09-20 17:36:37 by 搁浅蛟
[MS] [已完结]怎么用第一性原理计算肖特基势垒 (0/997) 晓阳轻轻 2012-09-19 2012-09-20 17:07:41 by 晓阳轻轻
[Siesta& ] [已完结]求助两个问题，一个是siesta如何固定键长以及高对称性分子的建模 (0/523) minmin_0082003 2012-09-18 2012-09-20 17:07:24 by minmin_0082003
[Vasp&Me ] [已完结][关贴]vasp 分子动力学具体步骤和相关参数设置 出错例子分析 (0/1792) wz5409025 2012-09-18 2012-09-20 17:06:57 by wz5409025
[MS] [已完结]CASTEP氧空位带电荷问题如何设置 (2/1866) P201102016 2012-09-20 2012-09-20 16:45:15 by sunyang1988
[MS] [已完结]Gateway的疑惑 (4/1005) fengyu9519 2012-09-18 2012-09-20 16:12:24 by lvyan0309
[其他] [已完结]Elsevier投稿问题 (2/1333) fengyu9519 2012-09-19 2012-09-20 16:10:42 by lvyan0309
[MS] [已完结]我用Dmol3算能量，根据公式计算出的表面能，有正有负，负值是不稳定面么？ (6/3064) coffey7835 2012-04-30 2012-09-20 15:47:28 by aprilaj
[Abinit] [已完结]金属酶抑制剂求助 谢谢 (0/356) 红色石头6739 2012-09-20 2012-09-20 15:23:37 by 红色石头6739
[MS] [已完结]求助，这是什么问题，搞不清楚了，好久没弄好，来求助高人了 (5/1046) wangjing8330 2011-12-16 2012-09-20 11:44:32 by nwpuxu
[MS] [已完结][关贴]关于Gd元素的MS模拟几何优化的问题 (0/598) qqabmqqabm 2012-09-20 2012-09-20 11:39:17 by qqabmqqabm
[MS] [已完结][关贴]MS中gulp计算声子谱出错 (0/1058) hy218hy218 2012-09-20 2012-09-20 10:52:55 by hy218hy218
[其他] [已完结]Mn 的电子排布问题 (3/1690) emandrei 2012-09-19 2012-09-20 10:17:20 by mokangxin
[MS] [已完结]求助Materials-studio软件 (3/501) 飘梦飞 2012-09-19 2012-09-20 10:01:27 by 飘梦飞
[MS] [已完结]焙烧后的水滑石--XRD图分析 (3/1810) good---apple 2012-09-18 2012-09-20 09:59:23 by yangyuqi
[Vasp&Me ] [已完结]使用ifort+MKL编译VASP，出错信息却是gfortran    ( 1 2 ) (11/3142) gleerat 2012-07-24 2012-09-20 09:13:37 by onion2440
[其他] [已完结]什么软件能够在1x1原胞基础上扩大自动得到2x2或更大原胞的原子坐标？ (4/976) ffzx 2012-04-07 2012-09-20 08:10:32 by cast510
[Vasp&Me ] [已完结]焓计算的问题H=E-PV (2/1512) enola 2012-05-17 2012-09-20 05:52:22 by enola
[MS] [已完结]请问投中国化学，彩图是多少钱? (2/380) lifeycc 2012-08-08 2012-09-19 22:02:51 by lifeycc
[MS] [已完结]用实验验证扩散系数 (0/295) huangshuang1 2012-09-19 2012-09-19 20:21:01 by huangshuang1
[Wien2k& ] [专家] [已完结]ELK计算严重不收敛～    ( 1 2 ) (10/2616) souledge 2011-11-10 2012-09-19 20:01:14 by cast510
[Vasp&Me ] [已完结]求公式 (0/212) lizhiyi1017 2012-09-19 2012-09-19 17:14:24 by lizhiyi1017
[Vasp&Me ] [已完结]vasp计算中报错 collective abort of all ranks (1/563) Tea_Candy 2012-09-15 2012-09-19 16:39:59 by hakuna
[Siesta& ] [已完结][关贴]siesta纳米管吸附了后能量不收敛？ (0/278) zhy54zhy 2012-09-19 2012-09-19 12:09:00 by zhy54zhy
[Vasp&Me ] [已完结]berry phase 参考态    ( 1 2 3 4 ) (35/2392) tuhaidan 2012-05-23 2012-09-19 11:28:20 by iamikaruk
[Siesta& ] [已完结]自旋轨道耦合 (2/699) 木愚 2012-07-26 2012-09-19 10:52:12 by rain_yu
[Vasp&Me ] [已完结]VASP计算任务掉了，接着计算如何改INCAR (6/2458) yhailing 2012-09-16 2012-09-19 09:04:29 by wangziyan3
[MS] [已完结]怎么用第一性原理计算的结果计算欧姆接触的肖特基势垒 (5/2139) 晓阳轻轻 2012-09-18 2012-09-19 08:49:53 by 晓阳轻轻
[Vasp&Me ] [已完结]表面吸附，计算路径不同，对应不同的结果 (5/1188) Prettyswan 2012-09-17 2012-09-19 06:23:47 by hakuna
[Vasp&Me ] [已完结]各位帮忙看看评审人的这个问题是什么意思 (1/352) maliangcai 2012-09-18 2012-09-19 06:13:57 by hakuna
[Vasp&Me ] [已完结]VASP：电子步收敛问题 (3/1974) gougou531 2011-11-14 2012-09-19 06:00:27 by hchuanqi
[QE(Pwsc ] [已完结]介电常数张量的相关概念 (0/2588) tangosnow 2012-09-19 2012-09-19 03:20:19 by tangosnow
[MS] [已完结]ms采用网关提交任务 (0/413) zhouxing1002 2012-09-18 2012-09-18 10:00:11 by zhouxing1002
[其他] [已完结]图片不能上传 (0/258) huangshuang1 2012-09-18 2012-09-18 09:06:58 by huangshuang1
[Wien2k& ] [已完结]Wien2k编译错误 (1/680) jyj20090101 2012-09-18 2012-09-18 04:54:17 by jyj20090101
[MS] [已完结]求教：势场输出 (0/266) tyabc 2012-09-18 2012-09-18 04:20:22 by tyabc
[MS] [已完结]AC模拟盒中有水和聚合物，水用COMPASS力场，聚合物用PCFF力场,这样有问题么 (2/1059) huangshuang1 2012-09-13 2012-09-17 21:34:46 by huangshuang1
[其他] [已完结]关于 碘 的基组怎么写 用GS (6/1127) juty136 2012-09-13 2012-09-17 19:03:17 by juty136
[MS] [已完结]大家来帮忙看下这个态密度图 (4/1531) jiaopeng8253 2012-03-14 2012-09-17 18:24:03 by 贺仪
[MS] [已完结]求助 怎么回复审稿意见 (0/442) jiaopeng8253 2012-09-11 2012-09-17 18:23:52 by jiaopeng8253
[Vasp&Me ] [已完结]phonopy计算Ag2O声子谱出现错误 (0/490) yuyu8602 2012-09-17 2012-09-17 17:57:28 by yuyu8602
[MS] [已完结]γ-MnO2中Mn-O键平均键长 (0/474) 催化达人 2012-09-17 2012-09-17 17:20:07 by 催化达人
[Wien2k& ] [已完结]电子密度的时候点xlapw5出现DIR wrong (2/628) dianmao727 2012-07-17 2012-09-17 17:04:33 by shichangxi
[MS] [已完结]MS布里渊区 (3/1754) shmilylxc 2012-09-17 2012-09-17 16:56:56 by huangll99
[MS] [已完结]求分享用materials-studio做热力学性质计算的例子 (1/2023) kong我就是我 2012-09-15 2012-09-17 13:03:35 by xjliu
[MS] [已完结]建模成功若将其转化为初晶胞后出现的原子数比例不对的现象 (9/1145) xy8711488 2012-09-11 2012-09-17 10:48:05 by xy8711488
[MS] [已完结]请问怎么又CASTEP计算金属团簇模型 (1/749) wzffighting 2012-09-15 2012-09-17 10:18:30 by missu001
[MS] [已完结]求助 怎么回复审稿意见 (0/388) jiaopeng8253 2012-09-17 2012-09-17 09:47:23 by jiaopeng8253
[MS] [已完结]如何获得一系列小分子的拓扑参数，用于QSAR (3/801) Dream-weaver 2012-09-15 2012-09-17 09:45:52 by Dream-weaver
[MS] [已完结]如何去掉由MS搭建晶胞中的一个原子    ( 1 2 ) (12/4660) chengliping 2011-11-03 2012-09-17 07:54:45 by qqfd
[资源] [已完结][关贴]求文献 (0/219) limme 2012-09-16 2012-09-16 23:39:23 by limme
[Vasp&Me ] [已完结]知道x,y,怎么求z    ( 1 2 ) (11/1352) hy1987007 2012-09-16 2012-09-16 20:29:30 by hy1987007
[Vasp&Me ] [已完结]紧急求助，急，急 (4/597) guodonglin 2012-09-14 2012-09-16 19:20:26 by future_wl
[MS] [已完结]GIBBS程序可以做热力学计算吗？ (4/1132) hwceng0816 2012-08-11 2012-09-16 13:35:21 by kervinzhao
[MS] [已完结]各位大侠 求助 急啊 (0/331) alyssadong 2012-09-16 2012-09-16 09:50:34 by alyssadong
[其他] [已完结]选律问题 (0/288) 为学术科研提供� 2012-09-15 2012-09-15 22:08:56 by liailong
[Vasp&Me ] [已完结]MgLi2Al MgLiAl2结构 (6/929) lizhiyi1017 2012-09-10 2012-09-15 16:42:02 by blablablu
[热点前沿 ] [已完结]弹性常数误差很大和自旋有关系吗 (0/394) janet2012222 2012-09-15 2012-09-15 15:12:20 by janet2012222
[Siesta& ] [已完结]qsub提交并行siesta不成功，求助 (1/4203) sic029 2012-09-07 2012-09-15 14:24:17 by redsnowolf
[MS] [已完结]十金币求Te单质的原子坐标 (2/329) snowhitsnow 2012-09-14 2012-09-15 09:24:58 by anlen0615
[Vasp&Me ] [已完结]求结构 (0/202) lizhiyi1017 2012-09-15 2012-09-15 08:32:18 by lizhiyi1017
[MS] [已完结]求解discovery studio同源建模生成模型那步出错 (0/894) ljy1986 2012-09-14 2012-09-14 23:35:26 by ljy1986
[Vasp&Me ] [已完结]Fe单原子赝势测试？    ( 1 2 ) (10/1790) niuxiaoqi721 2012-08-09 2012-09-14 14:51:36 by niuxiaoqi721
[Vasp&Me ] [已完结]VESTA手册中有一句死活没看懂。 (0/471) dyc_2008 2012-09-14 2012-09-14 13:46:47 by dyc_2008
[Vasp&Me ] [已完结]能带计算 KPOINTS (0/848) fjfuzhou 2012-09-14 2012-09-14 11:29:28 by fjfuzhou
[MS] [已完结]CASTEP建模设置问题 (2/525) P201102016 2012-09-13 2012-09-14 10:48:57 by P201102016
[MS] [已完结]castep运行后几天都无反应 (5/999) liufeila 2012-09-11 2012-09-14 09:12:28 by awmc2008
[Vasp&Me ] [已完结]请问vasp里面的tutor/diamond 目录在哪？ (2/790) huangye2001 2012-09-12 2012-09-14 08:55:27 by huangye2001
[Vasp&Me ] [已完结]vasp 计算电荷密度问题，急！ (0/711) xiehui0608 2012-09-13 2012-09-13 22:03:51 by xiehui0608
[Vasp&Me ] [已完结]chgcar2grd 的问题 (0/727) lascqy 2012-09-13 2012-09-13 18:13:41 by lascqy
22607184/227首页上一页182183184185186187下一页
相关版块跳转
查看