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[热点] 面上有专家说实验设备不是我们单位的 zj_muchong 2026-09-13 刚刚
[MS] [已完结][关贴]一种物体的?园菸露仁嵌ㄖ德穑� (2/406) 学员MQJm92 2012-05-16 2012-05-16 17:15:12 by liu108
[MS] [已完结]现在正在用MS4.4 想换成5.0或者5.5 (8/1817) leachmond 2011-11-20 2012-05-16 16:12:47 by zhuzhudgyg
[MS] [已完结]DMol3优化参杂石墨烯后，构型不变，求解 (6/1868) ywb2254 2012-05-07 2012-05-16 15:27:11 by fffyyy123
[Siesta& ] [已完结]请问如何测试贋势 (0/272) xiongxiong5712 2012-05-16 2012-05-16 15:17:08 by xiongxiong5712
[Vasp&Me ] [已完结]VESTA画电荷密度图问题求助    ( 1 2 ) (13/4972) gaods101@163 2011-05-01 2012-05-16 08:16:17 by 贺仪
[Vasp&Me ] [已完结]怎么得到B2相的晶格参数 (2/787) wangla 2012-05-15 2012-05-16 06:39:37 by condensed
[Vasp&Me ] [已完结][关贴]berry phase！DIPOL?    ( 1 2 ) (10/2974) tuhaidan 2012-05-13 2012-05-15 22:14:55 by ApolloYang
[MS] [已完结]Dmol3 电场方向的问题 (2/925) monolayer 2012-05-13 2012-05-15 22:02:42 by monolayer
[Vasp&Me ] [已完结]murn拟合六角晶体，inp.m文件里的晶格参数应该如何设置，它有a和c呀 (0/389) mitong 2012-05-15 2012-05-15 21:42:21 by mitong
[热点前沿 ] [已完结]spin density distributions 含义是什么，影响因素有哪些？ (2/606) jasonxmc 2012-05-08 2012-05-15 20:48:15 by wenzhiqin
[MS] [已完结]求问用DMOL3优化石墨烯结构，K点如何设置？ (2/1676) flymice 2012-05-11 2012-05-15 19:39:07 by liu108
[QE(Pwsc ] [已完结]求助Ca,Sr,Mn,O四种元素的模守恒赝势 (6/1732) whw19850730 2012-05-03 2012-05-15 15:25:18 by huazhorg
[MS] [已完结]CASTEP建模计算求助：关于氮化铜计算 (5/2352) yizhimantou 2012-05-12 2012-05-15 15:24:32 by 神龍
[MS] [已完结]castep改变参数的问题 (0/349) 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) (2/1509) 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 (0/326) 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！！！！！ (3/1794) 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 (3/874) 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 (2/373) 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 (1/793) 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？ (5/997) 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 ) (14/1653) 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 ) (10/3093) 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？ (0/604) 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? (4/1766) 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！！！ (2/875) 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 (2/427) dfy50 2012-05-08 2012-05-14 10:42:42 by dfy50
[Vasp&Me ] [已完结]晶格常数的优化 (2/439) weihuai 2012-05-14 2012-05-14 10:29:47 by liliangfang
[Vasp&Me ] [已完结]态密度分析 (3/762) 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 (0/301) fengshiquan 2012-05-13 2012-05-13 21:36:25 by fengshiquan
[Vasp&Me ] [已完结]SnO2的态密度 (3/739) 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 (2/629) 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 (2/1468) 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 (4/1308) 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!!!!! (1/483) 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 (7/2287) 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 (4/1080) 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？ (2/381) 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 (0/314) 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？？ (2/3979) lijuanshu 2012-05-07 2012-05-13 09:02:28 by sunboyccc
[MS] [已完结]Redhat/Centos 集群 MS安装 (4/1301) 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？ (2/5217) fangyongxinxi 2012-04-22 2012-05-12 20:49:16 by fangyongxinxi
[Abinit] [已完结]状态方程 (1/479) 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 (0/267) 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 (0/2004) 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 (0/855) 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？ (1/418) stewart1922 2012-05-12 2012-05-12 09:59:54 by xueht987
[MS] [已完结]求MS的pbs脚本 (1/652) 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 (5/1311) 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？ (5/4370) 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 ) (22/3608) 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 (0/491) hahadaxia 2012-05-11 2012-05-11 21:29:41 by hahadaxia
[MS] [已完结]MS 的用户管理 (2/526) 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 (7/2821) stewart1922 2012-04-07 2012-05-11 18:52:59 by mengfc
[MS] [已完结]Fe2O3 (1/417) 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） (0/795) 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 ) (14/2734) 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 (4/2503) 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 (1/526) 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？！ (1/2093) 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】 (2/555) 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？ (1/409) 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。 (3/1523) 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 (1/2162) 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 ) (15/1560) 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？ (7/1100) 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 (3/970) 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 (1/557) lq6865387 2012-05-10 2012-05-10 19:51:32 by lq6865387
[MS] [已完结]提交作业    ( 1 2 ) (10/898) 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 (1/507) 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 (7/2911) 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 (3/918) 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 (2/553) qlm2008 2012-05-10 2012-05-10 12:57:18 by qlm2008
[Abinit] [已完结]设置问题 (0/362) 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？ (1/576) n370470948 2012-05-09 2012-05-09 23:59:52 by n370470948
[Abinit] [已完结]如何计算拉曼光谱 (0/924) 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？ (2/523) mhjiaway 2012-05-09 2012-05-09 17:42:16 by mhjiaway
[MS] [已完结]求助Fe-H的键长 (1/708) 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 (1/1174) 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 (0/270) 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？ (0/798) 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） (1/493) 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 ) (16/1804) bill686433 2012-04-27 2012-05-08 22:47:41 by bill686433
[MS] [已完结]建模问题求助 (2/395) 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 (2/1184) 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？ (2/500) 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 (4/1928) 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 (2/559) 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 (0/309) swoden 2012-05-08 2012-05-08 15:52:49 by swoden
[Vasp&Me ] [已完结][关贴]求vasp4.6.36 (2/301) 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 ) (16/2103) 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 ) (12/1162) 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 (9/4229) 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 (0/329) 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 (2/380) 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 (0/301) 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 (4/907) 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 (7/3293) flymice 2012-03-16 2012-05-07 15:12:29 by flymice
[MS] [已完结]径向分布函数 (7/2098) 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 (0/333) tuhaidan 2012-05-07 2012-05-07 09:21:14 by tuhaidan
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