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    [热点] 小论文投稿 必上岸168 2025-12-12 刚刚
    [MS] 【已转】转网络讲座--MS,高分子材料专题 (4/378) saitou 2009-05-12 2009-05-12 18:59:06 by imation
    [求助]有人用MS模拟过红外吗? (5/573) cfj120 2008-10-09 2009-05-12 18:10:13 by qasd
    [MS] 【求助】CaF2 的√5x√5x2超晶胞如何画? (2/267) syf0608 2009-05-12 2009-05-12 16:42:12 by syf0608
    [其他] 【讨论】关于gaussian的问题non-equilibrium Green’s function (2/175) zhangzx-bamboo 2009-05-12 2009-05-12 15:16:01 by zhangzx-bamboo
    [Vasp&Me ] 【求助】声子计算中出现的问题 (2/279) lw2252 2009-05-12 2009-05-12 14:40:18 by zxzj05
    [MS] 【求助成功】怎么利用MS画晶体中单个原子中的PDOS (8/1864) tongligen 2009-05-08 2009-05-12 13:55:31 by blueiker
    【求助】请问这个能带图咋这样呢? (9/554) kugou521 2009-05-02 2009-05-12 13:53:59 by blueiker
    [其他] 【求助】水分子在零温下的标准焓 (0/63) wqg1806 2009-05-12 2009-05-12 13:38:38 by wqg1806
    [MS] 《求助》关于光学性质的分析 (3/579) 风筝9680 2009-01-02 2009-05-12 10:46:57 by jinhongyan2009
    [Vasp&Me ] 【求助】VASP脚本程序怎么运行?    ( 1 2 ) (17/2995) longchang 2009-05-09 2009-05-12 09:37:10 by tjpm
    [MS] 【已解决】为什么MS中cleave一个表面后无法计算? (4/420) juloong 2009-05-11 2009-05-12 09:13:39 by juloong
    [Vasp&Me ] 【求助】About "ERROR FEXCPl" (0/197) 学员Zi0BWe 2009-05-12 2009-05-12 08:33:41 by sjphit
    【求助】对化学分子的vasp计算 (8/456) 405963512 2009-05-10 2009-05-12 07:45:35 by veryman
    [MS] 【求助】关于每个轨道成分的问题! (1/202) deadbook 2009-05-11 2009-05-11 22:55:10 by deadbook
    [Vasp&Me ] 【求助】请问结构弛豫时什么时候选择力判据 (6/506) liumiao05 2009-05-07 2009-05-11 16:54:31 by liumiao05
    [Siesta& ] 2008.10版本的新功能展示 (7/725) Rosen-luo 2008-12-18 2009-05-11 16:12:24 by qqquser
    [MS] 【求助】【求助】dmol团簇计算问题 (1/181) 151749364 2009-05-11 2009-05-11 15:52:58 by 151749364
    [Wien2k& ] 【求助】计算自旋轨道耦合问题。 (7/1374) Wanghui6383 2009-05-09 2009-05-11 15:41:03 by Wanghui6383
    [MS] 【求助】MS里面设置的find patterns,绿色的网子怎么去掉? (2/113) yyx19840628 2008-12-20 2009-05-11 15:35:01 by shaopeng6539
    [MS] 【求助】晶格优化    ( 1 2 ) (12/739) wwj_0905 2009-05-08 2009-05-11 15:17:07 by wwj_0905
    [MS] 【求助】MS安装后process是灰色的无法选核 (5/532) N070420053 2009-05-08 2009-05-11 15:01:43 by fengya0785
    [MS] 【求助】[求助]MOFs建模以及使用DMOL做DFT计算的问题 (1/252) handsome8853 2009-05-10 2009-05-11 14:50:34 by handsome8853
    【求助】 机群硬盘空间的问题    ( 1 2 3 ) (22/890) ustbmars 2009-02-10 2009-05-11 14:48:22 by fengya0785
    【求助】mpich测试的问题 (9/710) 405963512 2009-05-06 2009-05-11 14:01:19 by yuwenxianglong
    [MS] 【求助】超晶胞问题 (4/423) dezhi603 2009-05-04 2009-05-11 13:52:00 by shenxianshifu
    【求助】MS计算问题求助 (5/420) juloong 2009-05-10 2009-05-11 13:39:13 by archhector
    [Vasp&Me ] 【求助】VASP求弹性模量的时候,单位如何换算 (4/687) leigao 2009-05-04 2009-05-11 12:11:47 by leigao
    【求助】关于晶体优化后的晶格常数的变化 (4/527) tongligen 2009-05-11 2009-05-11 11:52:24 by tongligen
    [MS] 【求助】键能计算、剪切压力相变 相关计算 (0/199) fangyongxinxi 2009-05-11 2009-05-11 10:46:09 by fangyongxinxi
    [Vasp&Me ] 【求助】Error, nr not found, try to increase RMAX (0/107) hahaxinxin 2009-05-11 2009-05-11 10:41:43 by hahaxinxin
    [Wien2k& ] 【求助】重金求助:castep(vasp)结构优化后再用wien2k计算的文章    ( 1 2 ) (12/965) zhangyunli 2009-04-11 2009-05-11 10:15:06 by cbFeng200881
    [Vasp&Me ] 【求助】vasp 优化的先后顺序 (评阅+2) (2/270) emily6526 2009-05-09 2009-05-11 08:24:32 by emily6526
    【求助】【求助】如何处理Poisson Ratios (2/153) hdh912 2009-04-18 2009-05-10 22:55:16 by hdh912
    [MS] 【讨论】表面和bulk的DOS,band不同怎么解释 (评阅+2) (2/211) xiekf1985 2009-05-09 2009-05-10 18:33:27 by fegg7502
    【求助】如何让空穴带上电子呀?    ( 1 2 ) (11/706) xiangqing 2009-04-23 2009-05-10 18:32:58 by fegg7502
    [Wien2k& ] 【求助】求助:WIEN2K计算中case.outputs文件中有WANING会不会影响计算呢 (1/147) simple3508 2009-05-04 2009-05-10 17:51:26 by shenhuxi
    [Wien2k& ] 【求助】LDA+U (2/273) 子虚乌有5388 2009-05-10 2009-05-10 15:53:37 by 子虚乌有5388
    [MS] 【讨论】VAMP算出的UV-Vis怎么修正 (4/229) xiekf1985 2009-05-09 2009-05-10 15:35:24 by xiekf1985
    【求助】abinit 带隙宽度理论值与实验值有很大出入? (8/689) idoldog 2008-06-11 2009-05-10 15:31:08 by juloong
    [MS] 【求助】如何看能垒? (2/231) zuozhijun5134 2009-05-09 2009-05-10 15:17:32 by ilyx8050
    [Abinit] 【讨论】abinit加paw+U    ( 1 2 ) (评阅+2) (13/1027) zxzj05 2008-11-26 2009-05-10 12:00:43 by whyyzf5725
    [Vasp&Me ] 【求助】VASP能计算拉曼和红外光谱吗? (2/619) pingguo802929 2009-05-07 2009-05-10 09:02:02 by dirtor
    【求助】用Discover模块中Dynamics问题 (3/268) zch203755 2009-05-08 2009-05-09 23:50:19 by zch203755
    【分享】一个好的电脑学习网站 (评阅+3) (1/173) yjphjyp3278 2009-04-09 2009-05-09 22:09:10 by yusi
    [Abinit] 【求助】ABINIT对电脑的配置有什么要求?    ( 1 2 ) (14/981) juloong 2009-04-11 2009-05-09 21:54:51 by greeeed
    [MS] 【求助】dmlo优化时的结构变形 (4/592) cmyy1988 2009-05-05 2009-05-09 21:48:33 by jiawdd
    [MS] 【交流】声子频率 (评阅+1) (3/510) yzcluster 2009-02-21 2009-05-09 20:33:31 by zhulihong
    [Vasp&Me ] 【求助】INCAR中的NPPSTR=7 与KPOINTS文件中 k-mesh 7×7×7 二者有什么关系?? (3/429) xwyan 2009-04-15 2009-05-09 20:24:06 by chgzhong
    [Vasp&Me ] 【讨论】paw势过于陈旧,会导致计算会出现错误么? (评阅+2) (3/430) superest 2009-04-23 2009-05-09 17:06:44 by hakuna
    [Vasp&Me ] 【求助】运行vasp时KMP_STACKSIZE问题 (1/122) tiankongsky123 2009-05-09 2009-05-09 16:46:38 by huangyc
    [MS] 【求助】【求助】态密度图分析 (4/629) s638638 2009-05-08 2009-05-09 14:28:24 by s638638
    [MS] 【其他】ms不能操作问题 (0/88) shaopeng6539 2009-05-09 2009-05-09 14:15:09 by shaopeng6539
    【求助】过渡态虚频检测 (4/429) wqg1806 2009-05-07 2009-05-09 11:05:47 by huangyc
    [MS] 【讨论】关于怎样找和计算对应的实验数据 (评阅+2) (3/257) sunyukui 2009-05-06 2009-05-09 10:14:03 by yzcluster
    [Vasp&Me ] 【求助】请教non-collinear磁性计算的问题 (2/246) wmh19889 2009-05-01 2009-05-09 08:10:08 by wmh19889
    [MS] 【求助】Dmol3频率分析错误提示 (0/163) greer 2009-05-09 2009-05-09 07:41:17 by greer
    [MS] 【求助】怎样寻找空间群代号 (4/1665) malei123 2009-05-07 2009-05-09 06:58:37 by beefly
    [MS] 【求助】MS 中如何建立络合物分子的结构 (4/496) rainbot 2009-05-04 2009-05-08 22:52:54 by chimegreen
    [Siesta& ] 【求助】siesta中的SIC(self-interaction correction) (0/185) NKDMS 2009-05-08 2009-05-08 22:47:03 by NKDMS
    【求助成功】编译mpich出错! (6/589) 405963512 2009-05-06 2009-05-08 22:45:23 by tjpm
    [MS] 【求助】ms linux 打补丁问题! (1/170) yulifto 2009-05-08 2009-05-08 21:38:22 by zdhlover
    [MS] 【分享】经典巨著《Handbook of Materials Modeling》前言摘录和主要目录 (0/201) cenwanglai 2009-05-08 2009-05-08 21:38:07 by cenwanglai
    [Siesta& ] 【求助】知道kx ky kz energy 如何利用origin正确简便画能带图?    ( 1 2 ) (10/862) zdhlover 2009-04-09 2009-05-08 20:56:25 by zdhlover
    [MS] 【求助】关于转换为P1 (5/265) wwj_0905 2009-05-08 2009-05-08 20:23:20 by wuchenwf
    [MS] 【求助】dmol中 spin unrestricked中auto是什么意思? (6/368) fffyyy123 2009-05-08 2009-05-08 19:07:44 by xiaoboy185
    [MS] 【求助】dmol中偶极距是怎么求的? (1/1601) fffyyy123 2009-05-08 2009-05-08 17:49:39 by hongchen973
    [Vasp&Me ] 【求助】请问在哪里能 下载 VASP (1/351) peizidong 2009-05-08 2009-05-08 16:29:15 by dalongmao
    [MS] 【求助】输入原子坐标比例不对    ( 1 2 ) (10/738) socchu 2009-05-06 2009-05-08 15:15:16 by socchu
    [MS] 【求助】dmol算红外有没有校正系数 (1/161) yhpan 2009-05-08 2009-05-08 15:09:02 by yhpan
    [Wien2k& ] [求助]wein2k集群并行    ( 1 2 ) (15/1698) wuli8 2009-03-05 2009-05-08 14:59:48 by newness
    [MS] 【求助成功】MS在windows下双核为什么只能单核运算 (5/531) fengtulip 2009-05-05 2009-05-08 14:56:17 by fdtdpc
    [QE(Pwsc ] 【求助】怎样用PWscf拟合状态方程计算压力 (0/192) pingguo802929 2009-05-08 2009-05-08 14:31:21 by pingguo802929
    [MS] 求助linux下怎么安装MS (5/480) xbaobei 2009-03-26 2009-05-08 14:30:19 by xbaobei
    [MS] 【求助】material studio导入xrd的raw数据 (4/762) lijunjie 2009-04-01 2009-05-08 12:20:47 by lindlar0078
    [Wien2k& ] 【求助】Wien2k初始化中的问题? (4/332) Wanghui6383 2009-05-06 2009-05-08 12:14:04 by Wanghui6383
    [Vasp&Me ] 【求助】单机串行编译出错 (1/107) 405963512 2009-05-08 2009-05-08 11:42:37 by veryman
    [MS] 【求助】linux安装4.2的问题 (0/91) yulifto 2009-05-08 2009-05-08 11:10:34 by yulifto
    [QE(Pwsc ] 【求助】PWscf怎样给体系做加压计算? (1/1253) pingguo802929 2009-05-08 2009-05-08 10:42:43 by lvjian8596
    [Vasp&Me ] 【求助】如何由vasp4.6升级到5.2版? (5/364) abinit432 2009-05-07 2009-05-08 09:20:46 by y1ding
    [MS] 【求助】缺陷能级 (2/278) maike01 2009-05-07 2009-05-08 08:48:52 by maike01
    [MS] 【求助】关于掺杂的问题 (5/512) s044154lyg 2009-05-06 2009-05-08 08:44:34 by veryman
    [MS] 【求助】[求助]在MS里面建立的晶胞,键长怎么编辑不了啊 (3/560) pashanhu105 2009-05-07 2009-05-08 08:08:18 by veryman
    [Vasp&Me ] 【求助】10金币 VASP中如何建立具有不同原子占有率的POSCAR (7/2012) longmei_cn 2009-05-07 2009-05-08 08:06:15 by veryman
    [MS] 【求助】态密度图分析 (6/910) sparkjx 2009-05-06 2009-05-08 00:18:36 by kuner
    [MS] 精华I【分享】能带图的绘制及能带结构和态密度的初步分析    ( 1 2 3 4 5 6 ) (258/16494) aylayl08 2008-05-09 2009-05-07 22:58:03 by wangzg9292
    [MS] 【求助】初学vasp请教关于在金属表面上小分子的反应 8 (1/125) tiankongsky123 2009-05-07 2009-05-07 22:39:53 by wuchenwf
    [MS] 【求助】求助DOML3服务器input错误 (3/378) woshilaoer 2009-05-07 2009-05-07 21:18:29 by he23981006
    [MS] 【求助】用MS做分子动力学模拟时怎样控制初位置和初速度 (0/178) jianchaoyv 2009-05-07 2009-05-07 20:38:10 by jianchaoyv
    [QE(Pwsc ] 【求助】PWscf能计算晶格体系的拉曼或红外光谱吗? (1/236) pingguo802929 2009-05-07 2009-05-07 20:36:02 by beyondstar
    [Vasp&Me ] 【求助】关于K点网格的划分 (3/1486) 小艾丫丫 2009-05-04 2009-05-07 20:29:14 by liumiao05
    【求助】铁磁性 (3/304) sss3012 2009-05-07 2009-05-07 16:51:19 by yzcluster
    [Vasp&Me ] 【求助】如何用VASP计算理想剪切强度 (评阅+2) (8/2580) dxp5380 2009-04-21 2009-05-07 16:03:29 by leigao
    [Abinit] 【讨论】【交流求助】计算中出现这样的情况 13 restart (5/246) wenyun0876 2009-04-17 2009-05-07 14:50:06 by wenyun0876
    [Vasp&Me ] 【求助】编译vasp出错,请高人指导!    ( 1 2 ) (13/870) 405963512 2009-05-06 2009-05-07 13:19:56 by tjpm
    [Vasp&Me ] 【求助】VASP计算分子在金属表面的吸附出现的问题 (3/517) longchang 2009-05-06 2009-05-07 09:37:30 by longchang
    [Vasp&Me ] 【求助】请教一个表面能计算的问题 (1/286) liumiao05 2009-05-07 2009-05-07 07:36:00 by veryman
    【求助】有关castep图的问题 (7/596) hzy900211 2009-04-17 2009-05-07 01:28:50 by fuzp
    [MS] 【求助】《求助》MS远程时的使用问题 (2/138) xiaoboy185 2009-05-06 2009-05-07 01:25:41 by fuzp
    [MS] 【转帖】有没有使用adsorption locator模块的啊 (0/184) zhoujun8930 2009-05-06 2009-05-06 21:55:27 by zhoujun8930
    【求助】掺杂位置的选择? (6/1028) zhaolong 2009-05-06 2009-05-06 18:47:49 by liuxiaocunde
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