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[热点] 氨基封端PDMS和HDI反应快速固化 猫捡球ZZ 2025-12-20 刚刚
[MS] [已完结]castep改变参数的问题 (0/287) 谜样渣化君 2012-05-15 2012-05-15 14:40:01 by 谜样渣化君
[Vasp&Me ] [已完结]如何用VASP计算晶体在不同温度下的晶格常数和结构参数(原子坐标) (2/1404) weihuai 2012-05-11 2012-05-15 13:06:38 by liu108
[MS] [已完结][关贴]急！！！castep固定体积的几何优化问题 (0/261) zhuzhudgyg 2012-05-15 2012-05-15 12:48:19 by zhuzhudgyg
[MS] [已完结]有没有对表面很懂行的？ 求助关于表面再构的问题 感谢！！！！！ (3/1608) xingkai2569 2012-05-13 2012-05-15 12:42:01 by liu108
[MS] [已完结]如何用MS模拟硫化铅 (3/690) gd19900305 2012-05-14 2012-05-15 12:32:29 by liu108
[MS] [已完结]如何查询Y2Mg3Zn3中各原子所处在的位置和点阵参数 (2/289) juyang1989 2012-05-14 2012-05-15 11:13:44 by juyang1989
[MS] [已完结]NaBiO3·2H2O（二水铋酸钠）如何建模 (1/710) ljjhb1 2012-05-15 2012-05-15 10:50:43 by liu108
[Vasp&Me ] [已完结]【重金求助】怎么获得轴向施压后的相？ (5/751) mazuju028 2012-05-04 2012-05-15 10:29:38 by mazuju028
[Vasp&Me ] [已完结]encut测试时，为什么得到的comment中没有对应的能量？    ( 1 2 ) (14/1361) didadida321 2012-05-04 2012-05-15 08:49:10 by liliangfang
[MS] [已完结]布局分析 键布局 系统分析    ( 1 2 ) (10/2648) hwceng0816 2012-04-16 2012-05-15 08:28:34 by hwceng0816
[热点前沿 ] [专家] [已完结]求教输运的大牛，能带交叠形成的半导体的有效质量该怎么算？ (0/524) dxcharlary 2012-05-14 2012-05-14 22:34:56 by dxcharlary
[热点前沿 ] [已完结]哪里有“learn on the fly”的现成软件? (4/1381) shiling1813 2011-08-19 2012-05-14 21:20:16 by shiling1813
[MS] [已完结]MS软件gateway failed to start，急求助！！！ (2/751) caihjk123 2012-03-28 2012-05-14 15:54:36 by 天气就是风景
[Vasp&Me ] [已完结]键电荷布居 (2/355) dfy50 2012-05-08 2012-05-14 10:42:42 by dfy50
[Vasp&Me ] [已完结]晶格常数的优化 (2/366) weihuai 2012-05-14 2012-05-14 10:29:47 by liliangfang
[Vasp&Me ] [已完结]态密度分析 (3/614) 胡同学 2011-05-29 2012-05-14 07:32:41 by wo_cow
[Abinit] [已完结]想计算高电子温度下，半导体的一些性质，请教设置问题 (0/254) fengshiquan 2012-05-13 2012-05-13 21:36:25 by fengshiquan
[Vasp&Me ] [已完结]SnO2的态密度 (3/586) dfy50 2012-04-05 2012-05-13 21:06:05 by 付氏变换
[MS] [已完结]求助 态密度的带隙怎么看？另外第一性原理的内幕是怎样的 (2/543) hwceng0816 2012-04-16 2012-05-13 21:01:31 by 付氏变换
[MS] [已完结]由氢键结合的分子的结合能 (2/1376) lorena 2011-12-28 2012-05-13 19:40:11 by superfcc
[Abinit] [已完结]声子带结构的绘制问题 (4/1043) fengshiquan 2012-05-13 2012-05-13 19:33:08 by fengshiquan
[MS] [已完结]MS中石墨烯储氢研究，求助!!!!! (1/418) musicr 2012-05-13 2012-05-13 15:55:13 by fffyyy123
[Vasp&Me ] [已完结]菜鸟求助 VASP5.2并行安装 出错 (7/1876) qlm2001 2012-05-08 2012-05-13 15:17:10 by 9789074
[其他] [已完结]为什么固体物理书中能带中：带1为4条线，带2为8条线，带3为9条线，带4为11条线 (4/833) rfzhy 2012-05-12 2012-05-13 15:08:28 by rfzhy
[MS] [已完结]几何优化中能量单调下降，是否可说此过程中无势垒？ (2/314) fffyyy123 2012-03-28 2012-05-13 13:49:42 by fffyyy123
[Vasp&Me ] [已完结]Si（100）表面能带计算K点怎么选 (0/260) lyylyy1 2012-05-13 2012-05-13 11:15:51 by lyylyy1
[MS] [已完结]MS中原子的大小怎么设置？？ (2/3774) lijuanshu 2012-05-07 2012-05-13 09:02:28 by sunboyccc
[MS] [已完结]Redhat/Centos 集群 MS安装 (4/1049) jq120 2012-05-11 2012-05-12 23:47:25 by 04nylxb
[Vasp&Me ] [已完结]求助：VASP poscar 中，原子坐标后面的 T F 是什么意思？ (2/4978) fangyongxinxi 2012-04-22 2012-05-12 20:49:16 by fangyongxinxi
[Abinit] [已完结]状态方程 (1/401) janet2012222 2012-05-12 2012-05-12 19:18:02 by souledge
[MS] [已完结]求问：castep模块运行出来的结果 (0/216) 谜样渣化君 2012-05-12 2012-05-12 14:20:35 by 谜样渣化君
[Vasp&Me ] [已完结]SOC与LMAXMIX的问题 (0/1957) ffzx 2012-05-12 2012-05-12 11:05:45 by ffzx
[Vasp&Me ] [已完结][关贴]关于VASP的PBS模板 (0/791) guodonglin 2012-05-12 2012-05-12 10:48:23 by guodonglin
[Vasp&Me ] [已完结]请教大家画能带图时 一般采取什么线型？ (1/340) stewart1922 2012-05-12 2012-05-12 09:59:54 by xueht987
[MS] [已完结]求MS的pbs脚本 (1/562) 04nylxb 2012-05-12 2012-05-12 08:52:07 by huangzc
[MS] [已完结]求蒙脱石的ISCD卡片，金币不是问题 (5/1074) hh19850402 2011-10-25 2012-05-12 06:59:40 by liujiansen28
[Vasp&Me ] [已完结]vasp可以固定单个原子的磁矩吗？ (5/3865) Prettyswan 2011-09-30 2012-05-12 05:52:48 by ffzx
[MS] [已完结]GaAs材料掺杂问题 求助！！！！！！    ( 1 2 3 ) (22/3088) yssyc 2012-05-08 2012-05-12 00:26:47 by condensed
[其他] [已完结]有没有哪位GG，JJ用过NAＳＡ的ＣＥＡ化学平衡计算 (0/438) hahadaxia 2012-05-11 2012-05-11 21:29:41 by hahadaxia
[MS] [已完结]MS 的用户管理 (2/395) suntao1982 2012-05-11 2012-05-11 21:15:00 by vasp001
[Vasp&Me ] [已完结]求助关于用vasp计算二维石墨烯纳米带所得到的能带结果与报道对不上 (7/2335) stewart1922 2012-04-07 2012-05-11 18:52:59 by mengfc
[MS] [已完结]Fe2O3 (1/324) 嗨，大家好 2012-05-10 2012-05-11 15:53:08 by shmilylxc
[Vasp&Me ] [已完结]咨询vasp Kpoint问题（syml产生） (0/690) konglm 2012-05-11 2012-05-11 15:52:18 by konglm
[MS] [已完结]石墨烯与铜111面建模问题    ( 1 2 ) (14/2387) May_lin 2012-04-26 2012-05-11 13:35:46 by flymice
[MS] [已完结]关于Au111表面吸附能大小的问题 (4/2123) piaocjj 2012-05-10 2012-05-11 11:15:00 by 流星雨
[Siesta& ] [已完结][关贴]siesta 光学性质计算量问题 (1/449) lemonare 2012-05-09 2012-05-11 10:38:50 by lemonare
[Vasp&Me ] [已完结]VASP杂化泛函计算能带出现ROT步骤不收敛？！ (1/1980) cos60 2012-05-10 2012-05-11 09:11:10 by WDD880227
[Siesta& ] [已完结]求siesta的mesh_cutoff和 kgrid测试脚本【需要继续讨论】 (2/443) love5264 2012-05-10 2012-05-11 07:47:17 by love5264
[MS] [已完结]如何用MS计算不同温度下构型中原子的电子数？ (1/350) nnwang 2012-05-10 2012-05-10 23:23:49 by nnwang
[Vasp&Me ] [已完结]用VASP算理想强度应该如何设置？请说详细点，我算的是FCC结构的。 (3/1279) rainywrn 2012-05-10 2012-05-10 21:49:18 by wmh202
[其他] [已完结]如何从CASTEP带结构图上得知半导体的价带和导带及费米能级 (1/1859) lhbchem 2012-05-10 2012-05-10 21:30:19 by xueht987
[Vasp&Me ] [已完结]BiCoO3 P4mm 电极化P的方向？    ( 1 2 ) (15/1158) tuhaidan 2012-05-08 2012-05-10 20:14:42 by tuhaidan
[热点前沿 ] [已完结]在双交换中，为什么电子delocalize会降低它的动能？ (7/836) jugengfans 2012-05-09 2012-05-10 19:59:39 by jugengfans
[MS] [已完结]请叫一个关于graphene非共价作用k点附近能带的问题 (3/695) jiewei 2012-05-04 2012-05-10 19:58:43 by jiewei
[MS] [已完结]我用CASTEP计算。请问Ca2Mg6Zn3的基本信息 (1/486) lq6865387 2012-05-10 2012-05-10 19:51:32 by lq6865387
[MS] [已完结]提交作业    ( 1 2 ) (10/717) shui449 2012-05-09 2012-05-10 19:21:00 by shui449
[MS] [已完结][关贴]求助给位大侠 CCDC剑桥数据库中各种形态MnO2的空间点群 a、b、c值和分数坐标 (1/447) wudiliuyisi 2012-05-09 2012-05-10 18:51:02 by wudiliuyisi
[MS] [已完结]MS能否计算温度超过1000K的热力学数据如焓、熵 (7/2478) wangyoucheng 2012-05-08 2012-05-10 13:55:26 by 王龙辉
[Vasp&Me ] [已完结]dos && band是否可以一块算 (3/790) xiaoluoj 2012-05-10 2012-05-10 13:01:58 by youzhizhe
[Vasp&Me ] [已完结]请问 #cp libfftw3xf_gnu.a ../../lib/em64t#中的 ../在路径中是什么意思啊 (2/455) qlm2008 2012-05-10 2012-05-10 12:57:18 by qlm2008
[Abinit] [已完结]设置问题 (0/310) fengshiquan 2012-05-10 2012-05-10 10:16:17 by fengshiquan
[MS] [已完结]如何具体用material studio进行热力学分析，计算如乙烷气体的标准焓，标准熵参数？ (1/502) n370470948 2012-05-09 2012-05-09 23:59:52 by n370470948
[Abinit] [已完结]如何计算拉曼光谱 (0/874) fengshiquan 2012-05-09 2012-05-09 18:51:12 by fengshiquan
[MS] [已完结]CASTEP输出文件显示不完整，该怎样解决？ (2/425) mhjiaway 2012-05-09 2012-05-09 17:42:16 by mhjiaway
[MS] [已完结]求助Fe-H的键长 (1/648) 步步高升步步 2012-05-08 2012-05-09 16:31:42 by shmilylxc
[其他] [已完结][关贴]关于FERWE FERDO设置求助 (1/1106) 韩D小希 2012-05-09 2012-05-09 15:30:44 by 韩D小希
[Vasp&Me ] [已完结]关于赝势的检验 (0/194) Illusionist 2012-05-09 2012-05-09 15:09:24 by Illusionist
[热点前沿 ] [已完结]jmol软件applet如何在网页上直接上传文件就能出图？ (0/739) mao_benben 2012-05-09 2012-05-09 10:37:25 by mao_benben
[Vasp&Me ] [已完结]The action of the local potential（这个图具体怎么意思） (1/419) Illusionist 2011-09-26 2012-05-09 09:31:50 by 太原Neo
[其他] [已完结]ifort出现问题！求教！    ( 1 2 ) (16/1382) bill686433 2012-04-27 2012-05-08 22:47:41 by bill686433
[MS] [已完结]建模问题求助 (2/304) janet2012222 2012-05-08 2012-05-08 21:37:54 by mhjiaway
[Vasp&Me ] [已完结]高对称点路径分开计算，如何连接能带图 (2/1059) cll030113 2012-05-08 2012-05-08 21:28:04 by cll030113
[其他] [已完结]求助 优化S的结构为何不收敛？ (2/377) 韩D小希 2012-05-07 2012-05-08 20:50:13 by gfei2008
[其他] [已完结]求能得到跃迁矩阵元的程序 (4/1756) just_play 2012-04-27 2012-05-08 19:41:24 by just_play
[其他] [已完结]NiTi基形状记忆合金的第一性模拟相关问题 (2/455) gll329748327 2012-05-08 2012-05-08 17:33:58 by gll329748327
[Vasp&Me ] [已完结]关于VASP计算后，要得到差分电子密度图时所用的HKL文件设置问题 (0/236) swoden 2012-05-08 2012-05-08 15:52:49 by swoden
[Vasp&Me ] [已完结][关贴]求vasp4.6.36 (2/216) kjsun 2012-04-08 2012-05-08 14:41:32 by kjsun
[MS] [已完结]做碳管吸附时K点的选择？    ( 1 2 ) (16/1573) flymice 2012-05-07 2012-05-08 14:18:56 by goldenfisher
[MS] [已完结][关贴]用Material studio剪切出晶体两个面的原子排列    ( 1 2 ) (12/822) jiaozhb 2012-05-07 2012-05-08 10:10:00 by jiaozhb
[Vasp&Me ] [已完结]NEB计算过渡态和反应路径 (9/3204) lsh1986914 2012-05-03 2012-05-08 09:22:59 by lsh1986914
[其他] [已完结]二氧化钛纳米管的形成 (0/269) 707462558 2012-05-08 2012-05-08 09:12:14 by 707462558
[MS] [已完结]求助ms建立晶体模型 (2/278) 步步高升步步 2012-05-07 2012-05-07 22:31:23 by 步步高升步步
[Vasp&Me ] [已完结]关于vasp计算前验证赝势的问题 (0/250) sevenfalls 2012-05-07 2012-05-07 20:49:14 by sevenfalls
[MS] [已完结]V2O5晶胞的建立——原子坐标位点 (4/678) fanhongxiang 2012-05-05 2012-05-07 20:02:25 by fanhongxiang
[MS] [已完结]求问我这样用DMOL3算吸附过程对不对 (7/2605) flymice 2012-03-16 2012-05-07 15:12:29 by flymice
[MS] [已完结]径向分布函数 (7/1808) nnwang 2012-04-24 2012-05-07 10:34:20 by nnwang
[Vasp&Me ] [已完结]BiCoO3 cubic R3m R3c 原子坐标 (0/271) tuhaidan 2012-05-07 2012-05-07 09:21:14 by tuhaidan
[MS] [已完结]对于三方晶系，castep输出杨氏模量是基于哪种公式啊 (2/467) kinter616 2012-05-06 2012-05-07 08:40:12 by 444239852
[MS] [已完结]在castep弹性常数结果文件里，这两行是什么意思啊 (1/460) kinter616 2012-05-05 2012-05-06 23:13:28 by babaleo
[MS] [已完结]初学者的提问：MS中用Reflex做的粉末衍射图如何导出到origin中作图？ (3/1608) kingway007 2012-05-06 2012-05-06 22:07:52 by shmilylxc
[Siesta& ] [已完结]请问下atk能不能做吸附模拟 (2/377) jerseywin 2012-05-03 2012-05-06 16:30:40 by jerseywin
[MS] [已完结]MS4.3用测量工具死机 (1/298) zsjan 2012-05-06 2012-05-06 14:34:23 by uuv2010
[Siesta& ] [已完结]求Ti原子的基组或者写基组的方法 (1/422) byin 2012-05-04 2012-05-05 22:51:20 by byin
[Siesta& ] [已完结]WARNING: effective split_norm is quite small. Orbitals will be very similar. (1/382) byin 2012-05-05 2012-05-05 22:51:08 by byin
[Siesta& ] [已完结]为什么siesta官网的Basis Set Database里面有那么多赝势？ (1/414) byin 2012-05-03 2012-05-05 22:50:57 by byin
[MS] [已完结]真心求职：MS中画ZnO的三维晶体结构 (1/292) yqkwww 2012-05-05 2012-05-05 21:50:11 by fzx2008
[Vasp&Me ] [已完结]缺陷在不带电和带电情形下总能的变化 (3/729) qinform 2012-05-05 2012-05-05 18:05:04 by huangll99
[Abinit] [已完结][关贴]求问abinit-5.8.4编译 (6/875) identation 2012-01-02 2012-05-05 16:05:55 by fengshiquan
[Vasp&Me ] [已完结]neb搜索过渡态 (1/345) jixiao0526 2012-05-05 2012-05-05 14:11:42 by bingmou
[Vasp&Me ] [已完结]如何计算/作图H/H_2^+/H_2/Si的基态/第一激发态/第二激发态的能量/电荷密度 (4/1546) dxf_dxf_dxf 2012-05-04 2012-05-05 14:02:09 by dxf_dxf_dxf
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