24小时热门版块排行榜    

Znn3bq.jpeg

管理团队 (金币库 94089.8 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

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] 博士申请 焦晓明 2026-05-28 刚刚
[MS] [已完结]不同版本的MS计算结果会有差异么? (4/577) yan_swjtu 2015-07-16 2015-07-18 11:48:17 by yan_swjtu
[版务] 关于增加板块达人榜活动的举办 (0/356) ljw4010 2015-07-18 2015-07-18 10:46:36 by ljw4010
[MS] [已完结]关于载流子最大漂移速度的问题 (1/1336) 兰影雪蝶 2015-04-12 2015-07-18 07:05:47 by zhou周
[MS] [已完结]castep计算声子谱尝试很多次还是错误,希望大家帮忙看下问题所在 (1/2270) duoduolingyu 2015-05-16 2015-07-17 20:44:28 by CCCL~卜卜星
[MS] CASTEP单机批处理 (20/1545) kervinzhao 2013-04-18 2015-07-17 15:58:17 by 殄骸
[MS] [已完结]MS6.0如何写.bat文件? (1/507) 安德 2012-12-02 2015-07-17 12:53:02 by 殄骸
[MS] [已完结]castep (3/453) shmilylxc 2012-01-06 2015-07-17 12:39:21 by 1135614776
[MS] MS关闭之后无法再次远程 (7/515) s226818355 2015-07-17 2015-07-17 12:14:42 by sz_kebaoyuan
[Vasp&Me ] 怎样用VASP软件算体系中的氢键键能? (0/521) 天罡寒星 2015-07-17 2015-07-17 09:55:41 by 天罡寒星
[Vasp&Me ] 【求助】VASP OUTCAR中关于磁矩的部分    ( 1 2 ) (14/4219) sunyang1988 2010-08-27 2015-07-17 09:55:26 by ncbbd
[MS] [已完结]forcite模块能算出什么? (0/516) 心随意动 2015-07-17 2015-07-17 09:47:49 by 心随意动
[QE(Pwsc ] 熱電材料 Zn4Sb3 (重大問題) (2/541) taipoboy 2015-07-15 2015-07-16 18:47:24 by rex881026
[MS] [已完结]MS中中优化晶体,如何固定一个角度 (1/1606) zhaobozhou 2015-07-07 2015-07-16 17:32:36 by 庄晟逸
[Vasp&Me ] 处理态密度的脚本:vasp_pdos.py (评阅+2) (1/2740) hakuna 2015-06-29 2015-07-16 17:27:04 by 512771485
[资源] 关于声子问题 (20/1472) liusj0228 2014-12-08 2015-07-16 17:04:21 by 1173149197
[QE(Pwsc ] [已完结]通过声子振动频率(LO与TO)来求static dielectric constant (0/862) wzjk 2015-07-16 2015-07-16 16:55:33 by wzjk
[资源] [已完结][关贴]求Chemcraft软件 (0/848) 人人余yan 2015-07-16 2015-07-16 15:33:44 by 人人余yan
[Vasp&Me ] 对考虑范德华力的NEB,其INCAR怎么设置? (3/1828) maoshanjun 2015-07-14 2015-07-16 13:04:21 by 阿克飞顿
[Abinit] [已完结]氧气分子的化学势 (9/3471) lidx123 2015-06-18 2015-07-16 11:24:24 by lidx123
[Vasp&Me ] [已完结]Vasp截断能测试的问题    ( 1 2 ) (10/3725) kwanqsh 2015-03-10 2015-07-16 06:09:06 by ncbbd
[Vasp&Me ] [已完结]关于NEB (1/683) suspend2014 2015-07-15 2015-07-16 02:30:53 by snow119c
[MS] [已完结]DFT能计算自旋极化的DOS吗? (0/533) westlife198207 2015-07-15 2015-07-15 22:36:26 by westlife198207
[QE(Pwsc ] [已完结]通过QE计算单层MoS2的DOS和PDOS输出结果的问题 (8/2254) C_X_L 2015-07-14 2015-07-15 21:30:35 by C_X_L
[Vasp&Me ] 【求助】vasp偶极较正参数设置 (14/3240) rongxue6808 2011-02-14 2015-07-15 19:10:26 by zuocuiping
[QE(Pwsc ] [已完结]有关服务器配置的问题    ( 1 2 ) (10/1518) 赵奇一 2015-06-01 2015-07-15 17:12:02 by 明天再看看
[Vasp&Me ] [已完结]vasp优化后的晶格结构做静态计算的时候力非常大,不知道是哪出错了。    ( 1 2 ) (10/1727) wax54 2015-07-11 2015-07-15 17:00:15 by gaozhibin
[QE(Pwsc ] 求國內同胞幫幫港澳兄弟解決Quantum Espresso 的運行問題 (6/1725) taipoboy 2015-07-11 2015-07-15 16:35:10 by taipoboy
[MS] [已完结]计算材料学中的参数muffin-tin表示什么意思? (1/1942) 我爱二极管 2015-07-15 2015-07-15 11:57:56 by KalaShayminS
[MS] 【求助】CASTEP单机多核并行计算问题    ( 1 2 ) (19/2826) 材料小宝宝 2010-08-16 2015-07-15 11:35:49 by 小竹子AA
[MS] [已完结]硫化氢在(8,0)碳纳米管上的吸附能为什么是正值    ( 1 2 ) (12/1123) 故乡的一抹风 2015-06-19 2015-07-15 09:31:14 by 故乡的一抹风
[Vasp&Me ] [已完结]VASP中表面优化达到精度要求却为何不停止计算 (4/1437) sqtdmn 2015-07-13 2015-07-15 09:13:18 by aaronzjw
[QE(Pwsc ] [已完结]关于绘制DOS、PDOS图的问题 (7/3314) C_X_L 2015-07-13 2015-07-15 04:21:24 by awdawdawdd
[Vasp&Me ] [已完结]用vasp可以计算每个原子的应力张量吗 (0/1405) mtb03 2015-07-14 2015-07-14 17:57:22 by mtb03
[其他] [已完结]ORIGIN 作能带图关于k点间距的问题    ( 1 2 ) (11/3811) buct2010 2011-06-20 2015-07-14 17:07:28 by liuxiaosong
[MS] [已完结]如何通过1台pc机控制两台服务器? (0/254) 小韧1 2015-07-14 2015-07-14 15:50:20 by 小韧1
[Vasp&Me ] [已完结]关于BXSF格式的问题 (3/1376) 对马拉二胡 2015-07-13 2015-07-14 08:44:41 by magicmonk
[MS] [已完结]CASTEP搜索过渡态问题 (7/1530) yrx19861111 2011-05-04 2015-07-14 07:00:09 by linchangfeng
[热点前沿 ] PDOS的图分析 (0/1193) 乡下土博士 2015-07-13 2015-07-13 18:48:23 by 乡下土博士
[Vasp&Me ] [已完结]怎么把不可约布里渊区(IBZ)的K点通过对称性操作还原整个第一布里渊区(FBZ)的所有K点? (4/2844) 对马拉二胡 2015-07-11 2015-07-13 16:38:59 by 对马拉二胡
[Vasp&Me ] [已完结]NEB和CINEB的INCAR设置有什么区别? (9/4315) 艾小疯 2014-11-14 2015-07-13 15:58:53 by 阿克飞顿
[其他] [已完结]gaussian 几何优化    ( 1 2 ) (10/2144) ruanxz 2015-07-12 2015-07-13 15:38:38 by 阡陌蔓
[MS] 结合能为正怎么办 (0/1233) xiaoliao103 2015-07-13 2015-07-13 14:14:44 by xiaoliao103
[Vasp&Me ] [已完结]关于vesta 画电荷密度isosurface值的设置 (0/3954) sungjen 2015-07-13 2015-07-13 11:43:15 by sungjen
[MS] [已完结]为什么计算能量老是出错 (2/472) 化育天工 2015-07-12 2015-07-13 11:10:35 by 化育天工
[QE(Pwsc ] [已完结]QE计算应力应变关系的问题 (3/1169) wzjk 2015-07-07 2015-07-13 10:33:01 by KalaShayminS
[Siesta& ] One Cracker for 11.2.3 (13/1211) zhangguangping 2012-02-28 2015-07-13 08:14:18 by onion2440
[MS] [已完结]请各位前辈看看这是否是内存不足的原因导致出错 (6/2516) 浔荆 2014-04-06 2015-07-13 07:19:03 by 597034232
[资源] [已完结]文献求助 (1/367) 小屁孩2 2015-07-12 2015-07-13 02:06:04 by devinhu
[MS] [已完结]作业异常中断 (4/652) 四2678 2015-07-10 2015-07-12 17:44:18 by 四2678
[MS] [已完结]怎么画出来的不是3D的,而且也没有键 (3/634) 矿物学博士 2015-07-10 2015-07-12 17:26:00 by dongwenze54
[MS] [已完结]急求!CASTEP断电后,能量计算有.check文件,但不能续酸    ( 1 2 ) (15/1395) 逗逗o小爱 2015-06-07 2015-07-12 14:29:57 by pcczhouwei
[热点前沿 ] 材料计算PC集群配置讨论 (评阅+5) (1ST强帖+1)(9/3146) lbambool 2011-09-18 2015-07-12 14:04:23 by QingyangWang
[Vasp&Me ] 分享反应路径和过渡态计算JPCC论文一篇(附全套初稿及修改稿投稿文件) (25/4701) cenwanglai 2014-03-08 2015-07-12 06:42:39 by devinhu
[热点前沿 ] 采用分子模拟做方解石的第一性原理研究的方向    ( 1 2 ) (10/1429) 红尘不到 2015-05-10 2015-07-11 21:15:03 by 化学位移
[Vasp&Me ] [已完结]20金币 求ifort 10.1版本+授权文件 (3/524) 王宗涛 2015-07-11 2015-07-11 16:35:10 by Vaucanson
[MS] [已完结]晶体掺杂计算,一启动就报错,都没办法计算,有高手能指点下嘛? (0/652) xiao桂子 2015-07-11 2015-07-11 10:35:44 by xiao桂子
[Vasp&Me ] [已完结]计算虚频后超晶格结构坐标问题!!! (0/238) 幻恋小雨 2015-07-10 2015-07-10 23:32:31 by 幻恋小雨
[Vasp&Me ] [已完结]请教VASP输出文件的问题,谢谢! (5/813) sqtdmn 2015-07-07 2015-07-10 19:44:34 by sqtdmn
[热点前沿 ] [已完结]vasp计算,氧化物表面的氧空位形成能    ( 1 2 ) (18/4784) 邪美公子88 2014-09-01 2015-07-10 17:11:18 by imagehan
[QE(Pwsc ] [已完结]求助一份用QE计算声子色散的实例 (1/1245) s226818355 2015-07-10 2015-07-10 13:53:16 by y1ding
[MS] [已完结][关贴]CASTEP中过渡态的搜索问题----原子不匹配 (0/643) pcczhouwei 2015-07-10 2015-07-10 10:06:58 by pcczhouwei
[Vasp&Me ] [已完结]怎么区分形成能,形成焓,以及化学势的高低极限 (0/1442) lmwnbpes 2015-07-10 2015-07-10 08:38:16 by lmwnbpes
[MS] [已完结]态密度图(DOS)该如何分析? (2/11503) sxg861024 2015-04-27 2015-07-10 07:32:34 by zhou周
[MS] [已完结]MS中castep如何优化晶胞 (2/1809) lisi2007 2013-10-23 2015-07-10 07:15:38 by zhou周
[Siesta& ] [已完结]跪求Smeagol,肯请各位大神 (1/593) snoworange 2015-03-11 2015-07-10 06:43:28 by cwzhn
[QE(Pwsc ] [已完结][关贴]模仿他人求结构nscf时出错,求解答 (3/1149) 赵奇一 2015-07-09 2015-07-09 20:01:26 by KalaShayminS
[QE(Pwsc ] [已完结]QE新手编辑的输入文件在运行中报错,希望能给予解答,谢谢... (6/3231) 赵奇一 2015-07-09 2015-07-09 18:35:18 by 赵奇一
[Vasp&Me ] [已完结]如何加入Vasp TST Tools,vtstcode按照说明加入,但是vtstscripts怎么用起来?    ( 1 2 ) (11/5594) slz0811 2011-08-11 2015-07-09 18:20:39 by chenzhiguo91
[QE(Pwsc ] [已完结]求一份QE的中文说明书 (1/958) s226818355 2015-07-09 2015-07-09 17:44:49 by KalaShayminS
[MS] [已完结][关贴]求助一个模型计算失败的原因及解决方法 (2/1480) currynar 2015-07-01 2015-07-09 17:02:35 by currynar
[QE(Pwsc ] [已完结]有关QE输入文件关键词的几个问题请求解答 (4/1006) 赵奇一 2015-07-08 2015-07-09 13:06:08 by 赵奇一
[MS] [已完结]Castep计算优化问题 (1/587) wsm1973a 2015-07-08 2015-07-09 12:01:11 by zhangdy
[其他] [已完结]Angewandte Chemie International Edition (0/329) 沉默言慧 2015-07-09 2015-07-09 10:14:53 by 沉默言慧
[QE(Pwsc ] [已完结]异常退出原因 (1/352) 冷风中 2015-07-09 2015-07-09 09:35:36 by 冷风中
[MS] MS程序瘫痪了怎么办 (1/505) 向日葵微笑 2015-07-08 2015-07-09 09:22:26 by fxh0402
[MS] [已完结][关贴]CASTEP中有关寻找过渡态问题 (0/417) pcczhouwei 2015-04-28 2015-07-09 07:52:41 by pcczhouwei
[Vasp&Me ] 【求助】vasp做表面计算时真空层的厚度    ( 1 2 ) (13/6116) cqgzc 2010-05-08 2015-07-09 02:40:21 by elementAt
[MS] 如何实现模拟一个反应 或者预测反映结果 (4/1244) 5487123 2012-10-19 2015-07-09 00:12:19 by qqppoqq
[MS] [已完结]如何用MS建2D TiO2的模型。。 (1/681) feike008 2015-07-08 2015-07-08 22:40:30 by feike008
[Vasp&Me ] [已完结]K点设置报错:VERY BAD NEWS! internal error in subroutine IBZKPT (4/6835) syding1531 2011-09-23 2015-07-08 19:12:49 by linda19918
[热点前沿 ] [已完结]DFT算19个环的石墨烯能隙都2.5eV了,键长和构型没有问题,为什么,急求?溶剂为水溶剂 (0/489) 非-凡 2015-07-08 2015-07-08 17:48:34 by 非-凡
[MS] 【求助】建模时对于分数占据的原子该怎么办呢 (6/1525) yufeicwnu 2010-11-30 2015-07-08 16:52:06 by huterx
[资源] [已完结]求一些有关第一性原理的综述性的文章! (4/1643) hit_yu 2015-07-07 2015-07-08 16:26:41 by KalaShayminS
[MS] [已完结]哪位虫友给解释下Cm空间群和CmCm空间群区别, (2/2863) clown9111014 2015-06-02 2015-07-08 11:24:11 by dengc09
[Vasp&Me ] [已完结]NEB计算结果如何分析 (5/2450) woaipengpeng 2015-07-06 2015-07-08 11:06:00 by fxh0402
[MS] [已完结]算空位缺陷生成能时要先结构优化下吗?还是删掉一个原子后直接算能量? (2/1069) babylon1234 2015-07-07 2015-07-08 10:35:14 by xxxxxxxfc
[MS] 关于DFTB+算电子输运性质的问题 (0/1216) 梦梦小呆 2015-07-08 2015-07-08 10:31:52 by 梦梦小呆
[MS] [已完结]求MS5.0安装教程 (2/950) yiranfengbai 2015-07-07 2015-07-08 09:47:13 by yiranfengbai
[Vasp&Me ] [已完结]VASP运行时出现UNKWN的状态,怎么回事? (0/1011) sqtdmn 2015-07-08 2015-07-08 09:03:48 by sqtdmn
[MS] 【求助】castep结构优化中max.force不收敛怎么办? (5/3181) zhanping 2010-12-06 2015-07-08 00:05:42 by thbiao
[MS] [已完结][关贴]请问如何计算比较两个氧化物形成非晶玻璃态难易的能力? (0/232) 玉面肥 2015-07-07 2015-07-07 21:42:29 by 玉面肥
[Vasp&Me ] 网上Cif 转 POSCAR (4/2274) babaleo 2013-01-09 2015-07-07 20:38:33 by vasp001
[热点前沿 ] International Symposium on Material Design & the 10th USPEX Workshop (2/851) ylli 2015-07-06 2015-07-07 16:26:52 by 827260864
[Vasp&Me ] [已完结]vasp中优化晶体,如何固定一个角度 (1ST强帖+1)(6/2887) fangyongxinxi 2011-10-01 2015-07-07 14:48:23 by zhaobozhou
[MS] [已完结]求BFGS算法详细介绍 (5/2749) chdx0618 2011-06-02 2015-07-07 13:44:27 by luoxuanhao
[Siesta& ] ATK 如何建立这几种分子模型啊 (10/2629) ghostsyd 2012-07-30 2015-07-07 10:22:59 by 531072740
[资源] [已完结]重金求 C6H12O6 D-(+)无水葡萄糖的多晶结构。 (0/241) vasp001 2015-07-06 2015-07-06 22:58:32 by vasp001
[MS] [已完结]求助关于半导体和能带图的关系问题 (1/1882) lc231001 2015-07-06 2015-07-06 22:09:29 by 淡淡芬芳
[MS] [已完结]dmol3可以算二次差分电荷吗?如果可以的话怎么算?求高手指点!!! (2/600) 15216108201 2015-07-01 2015-07-06 21:42:41 by 淡淡芬芳
[其他] 请问近期有第一性原理的培训或者讲座之类的么? (2/958) liuhongbo 2015-07-05 2015-07-06 21:16:14 by awmc2008
相关版块跳转
查看