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    [热点] 有时候真觉得大城市人没有县城人甚至个体户幸福 苏东坡二世 2026-02-06 刚刚
    [Vasp&Me ] 【求助】想学学VASP (1/1189) forestwolf9291 2009-02-17 2009-06-13 22:04:31 by zxzj05
    [Vasp&Me ] 【求助】怎样优化双层graphene的结构 (2/548) sunyongcan 2009-02-17 2009-06-13 22:04:22 by sunyongcan
    [Vasp&Me ] 【求助】PDOS代表哪个轨道? 2 (2/332) 405963512 2009-06-13 2009-06-13 22:03:57 by 405963512
    [Vasp&Me ] [求助]用什么软件可画出这样的图形 (2/310) ustbmars 2009-02-18 2009-06-13 22:03:49 by ustbmars
    [Vasp&Me ] [求助]vasp中IBRION的选择 (2/1190) liumiao05 2009-02-18 2009-06-13 22:03:37 by liumiao05
    [Vasp&Me ] 求助:vasp编译出错 (6/867) liluyan 2009-02-18 2009-06-13 22:03:12 by liluyan
    [其他] 【求助】外加电场 (1/215) tansuo9852 2009-02-20 2009-06-13 22:02:38 by tfh00
    [Vasp&Me ] [求助]VASP编译出错:make: *** [vasp] 错误 1 (5/923) cos60 2008-11-11 2009-06-13 22:01:26 by liluyan
    [Vasp&Me ] 【求助 】vasp优化磁性材料的结构 (9/1871) liluyan 2009-01-05 2009-06-13 21:55:58 by superest
    【讨论】vasp中PSTRESS参数 (6/1546) cheerian 2009-03-07 2009-06-13 21:55:44 by cheerian
    [Vasp&Me ] [求助]请求高手帮助! (3/187) zhangdelin0000 2009-03-07 2009-06-13 21:55:34 by y1ding
    [Vasp&Me ] 【求助】vasp计算弹性常数问题 (评阅+2) (2/439) yunfan951 2008-12-30 2009-06-13 21:54:18 by yunfan951
    [Vasp&Me ] 【求助】关于KPOINTS (1/240) channe 2009-03-02 2009-06-13 21:53:58 by acridine
    【讨论】ENCUT过大出错? (2/399) nkleof 2009-03-06 2009-06-13 21:53:41 by nkleof
    [Vasp&Me ] 【求助】请教大家对关联函数的问题 (0/232) limaojlu 2009-03-03 2009-06-13 21:53:17 by limaojlu
    [Vasp&Me ] 求助: VASP设置问题 (1/224) 小小金书签 2009-03-03 2009-06-13 21:53:05 by huangyc
    [Vasp&Me ] 【求助】vasp dos 问题请教 (5/771) sw-2384 2009-03-01 2009-06-13 21:52:18 by sw-2384
    [Vasp&Me ] 求助:如何计算熵变 (0/229) gfei2008 2009-03-05 2009-06-13 21:52:04 by gfei2008
    [Vasp&Me ] (求助)VASP采用Berry phase计算ZnO压电效应 (0/406) symkeen 2009-03-06 2009-06-13 21:51:53 by symkeen
    【讨论】铁磁组态反转成亚铁磁? (1/159) superest 2009-03-10 2009-06-13 21:45:17 by zeoliters
    【求助】关于ISIF设置问题! (5/567) gaofenglili 2009-03-09 2009-06-13 21:44:35 by zeoliters
    【求助】谁在opensuse 10.1下编译过p4vasp 6 (7/478) shxincui518 2009-03-07 2009-06-13 21:43:35 by zeoliters
    [Vasp&Me ] 【求助】vasp编译:)老人,新问题 (3/458) cheerian 2009-03-09 2009-06-13 21:42:19 by zeoliters
    [其他] 【求助】请问哪里能找到有Fe,Pt,Rh的能带结构图,谢谢 (8/789) liumiao05 2009-03-10 2009-06-13 21:41:42 by zeoliters
    [Vasp&Me ] [求助]VASP计算的反应焓值delta-H为正值的疑惑 (3/827) chemofish 2009-03-11 2009-06-13 21:41:06 by leigao
    [其他] [求助]力收敛 (5/304) huangyc 2009-03-09 2009-06-13 21:41:01 by zeoliters
    [Vasp&Me ] 【求助】关于态密度 (6/588) channe 2009-03-10 2009-06-13 21:40:22 by zeoliters
    [Vasp&Me ] 求助:如何计算spin-orbit effect (2/255) xiaoping725 2009-03-08 2009-06-13 21:39:48 by zeoliters
    [Vasp&Me ] 【求助】VASP 中怎样设置自旋轨道耦合 (5/1726) sutaichao 2009-03-06 2009-06-13 21:39:10 by zeoliters
    【求助】关于居里温度。 (4/732) gaofenglili 2009-03-10 2009-06-13 21:36:12 by zeoliters
    【求助】使用ms中的discover和forcite模块,如何使用势函数? (1/335) abinitio 2009-06-12 2009-06-13 21:34:26 by cenwanglai
    【讨论】ISMEAR和SIGMA的选择问题 (3/724) superest 2009-02-20 2009-06-13 21:34:25 by zeoliters
    [Vasp&MedeA] 【求助】DOS结果分析 (9/1160) 小艾丫丫 2009-03-12 2009-06-13 21:31:49 by zeoliters
    [Vasp&Me ] [求助]vasp中常用的命令有哪些? (3/469) phywyong 2009-03-11 2009-06-13 21:30:48 by zeoliters
    [Vasp&Me ] 【求助】关于POTCAR里的RWIGS~~~ (6/786) 小艾丫丫 2009-03-12 2009-06-13 21:30:04 by zeoliters
    【求助】倒空间怎么转换到实空间? 6 (1/136) chemofish 2009-06-13 2009-06-13 21:21:37 by cenwanglai
    【求助】Castep (1/287) 2008210014 2009-06-13 2009-06-13 20:26:21 by yulifto
    【求助】各位大侠,ICSD 给出的数据中red cell 表示原胞吗 (1/180) xiaoqiu007 2009-06-13 2009-06-13 18:20:15 by Minicheung
    [Vasp&Me ] 【求助】怎样才能得到vasp输入文件vasprun.xml呢 (2/186) oyljw 2009-06-13 2009-06-13 17:39:35 by huangyc
    【分享】CASTEP Workshops (17/995) hnnew 2008-12-01 2009-06-13 16:58:15 by fhz
    【讨论】MS如何在Windows环境下实现多机并行计算 (9/769) TYHB 2009-06-12 2009-06-13 16:50:11 by TYHB
    【分享】最新版的Accelrys_Materials_Studio_v4.4-NULL (2/410) userhung 2008-12-19 2009-06-13 16:36:52 by fegg7502
    【讨论】MS新手请教几个问题:反应焓,结构优化、以及能带结构 2 (评阅+2) (3/689) autorun 2009-02-19 2009-06-13 16:24:35 by autorun
    【讨论】关于HOMO-LUMO gap (评阅+3) (3/556) chimegreen 2009-06-12 2009-06-13 16:23:01 by aaq2800
    [MS] 精华I【分享】把最好MS 资料留给我们同行朋友——到目前为止,我见到最好学习castEP材料    ( 1 2 ) (71/7836) okhere8815 2008-09-10 2009-06-13 16:22:40 by Eileen7600
    【讨论】关于VASP的INCAR参数设置 (4/471) 小艾丫丫 2009-06-13 2009-06-13 16:19:37 by 小艾丫丫
    【分享】MS文章专辑 (10/1949) wyl04 2009-01-04 2009-06-13 16:09:38 by vbaov
    【分享】 Accelrys.Materials.Studio.V4.3.MERRY.XMAS (7/881) cationly 2009-01-01 2009-06-13 16:09:03 by awmc2008
    【求助】PDOS代表最价电子的各轨道吗? 2 (0/113) 405963512 2009-06-13 2009-06-13 15:43:24 by 405963512
    【求助】linux程序中的双客户信息传输程序 (0/75) tianzi4373 2009-06-13 2009-06-13 15:42:02 by tianzi4373
    【求助】关于超晶胞的问题    ( 1 2 ) (12/1015) yzhou44 2009-06-11 2009-06-13 09:50:03 by 2008210014
    [MS] 【求助】Ni2MnGa/GaAs 界面 supercell 模型的选取 5 (0/141) luolijin 2009-06-13 2009-06-13 01:52:40 by luolijin
    [Vasp&Me ] 【求助】请教做过用NEB方法做扩散势垒的高人 (4/982) 阿勇 2009-06-11 2009-06-12 21:32:19 by 阿勇
    [Vasp&Me ] 【求助】超胞的命名问题 (1/286) fanchen021 2009-06-12 2009-06-12 20:28:57 by liangab_234620
    [其他] 【其他】第一性原理方面最有价值的论文征集    ( 1 2 ) (评阅+10) (15/848) wuli8 2009-05-11 2009-06-12 19:50:53 by wuli8
    [Wien2k& ] 【求助】求助建立superlatice 的问题 (3/662) wysong 2009-06-10 2009-06-12 17:02:20 by newness
    【求助】【求助】在MS里面如何构造类石墨结构 10 (2/220) pashanhu105 2009-06-11 2009-06-12 12:56:28 by cbFeng200881
    [MS] 【求助】CASTEP stress... (1/150) QQQ9589 2009-06-11 2009-06-12 11:49:52 by QQQ9589
    【求助】demol frequencies ! (5/467) QQQ9589 2009-06-11 2009-06-12 11:48:28 by QQQ9589
    [Abinit] 【讨论】QMMM模拟。。。 (0/187) xiaosy567 2009-06-12 2009-06-12 11:38:23 by xiaosy567
    [MS] 【求助】【求助】CASTEP如何计算化学势 (3/847) s638638 2009-06-11 2009-06-12 10:50:53 by s638638
    【求助】算单原子的能量 要注意?    ( 1 2 ) (10/1024) 小臭虫 2009-06-06 2009-06-12 10:38:46 by 375713000
    [MS] 【求助】能用MS来模拟催化石墨化的过程吗? (3/485) 水月慧心 2009-06-10 2009-06-12 09:36:15 by 水月慧心
    [其他] 【求助】【】┈━═☆介绍 hartree -fock 方法的文章 7 (4/293) 成败斗者 2009-06-09 2009-06-12 08:34:37 by 成败斗者
    【求助】利用castep 计算合金几何和弹性模量的问题。 (1/230) 鲤鱼飞 2009-06-11 2009-06-12 07:52:38 by veryman
    [MS] 【讨论】这样的节点配置如何    ( 1 2 ) (评阅+2) (10/684) yxcai 2009-06-08 2009-06-12 00:31:38 by liangab_234620
    【求助】castep U (6/899) 2008210014 2009-06-05 2009-06-12 00:05:42 by yzcluster
    [其他] 【其他】通知贴--计算模拟区“专栏作家”活动启动,有奖意见调查-通知贴 (0/217) fegg7502 2009-06-11 2009-06-11 23:41:18 by fegg7502
    [MS] 【求助成功】Forcite 模块下如何分析RDF (9/995) pumf 2009-04-06 2009-06-11 19:30:07 by yyx19840628
    [MS] 【求助】vamp一些问题 3 (0/143) yyx19840628 2009-06-11 2009-06-11 19:03:44 by yyx19840628
    【求助】求体积公式。。    ( 1 2 ) (11/723) QQQ9589 2009-06-09 2009-06-11 17:44:51 by hchfox
    [MS] 求助castep 的问题 (3/362) scdxchenfang 2008-06-23 2009-06-11 17:19:16 by Julie9563
    【求助】Dmol里可以算PI电子云密度吗? 4 (1/129) hongchen973 2009-06-11 2009-06-11 16:29:46 by qscao
    [MS] 【求助】[求助]压力下变形后再进行动力学出错【已解决】 10 (0/103) 466902981 2009-06-11 2009-06-11 16:21:53 by 466902981
    [MS] 【请教】:如何在CASTEP中计算介电常数? (7/1494) ufoer 2009-03-08 2009-06-11 15:57:10 by aray1577
    【求助】差分电荷密度图    ( 1 2 ) (10/1351) liuxiaocunde 2009-05-29 2009-06-11 15:54:05 by xtuhebl
    [MS] 【求助】CASTEP stress... (0/157) QQQ9589 2009-06-11 2009-06-11 15:46:20 by QQQ9589
    [MS] 【求助】急寻英文文献!X-ray photoelectron spectra of 3d transition metal pyrites (2/199) cheeka 2009-06-11 2009-06-11 15:33:10 by cheeka
    [MS] 【求助】分子晶体建模 (5/464) wwj_0905 2009-06-10 2009-06-11 14:53:12 by wwj_0905
    [MS] [求助]GULP计算YAG晶体表面能    ( 1 2 ) (评阅+1) (15/1442) michelle8812 2009-01-15 2009-06-11 13:18:01 by michelle8812
    [Vasp&Me ] 【求助】这个错误是怎么回事呢    ( 1 2 ) (10/977) shalier 2009-06-06 2009-06-11 13:06:57 by 大围巾
    [MS] 【转帖】表面模型准确性与G点声子谱问题 (系列七) (4/294) q68 2009-05-16 2009-06-11 12:00:33 by 2008210014
    [MS] [求助]请问:怎样做出表面投影带结构? (1/142) xiaofeiyu0 2008-09-22 2009-06-11 11:29:04 by Julie9563
    [Vasp&Me ] 【求助】killed by signal(解决) (5/1405) xiaojie7783 2009-05-26 2009-06-11 11:09:41 by liluyan
    [Vasp&Me ] 【求助】如何实现用几个节点并行计算? (2/224) longchang 2009-06-11 2009-06-11 11:02:13 by wuli8
    [MS] 【求助】剪刀差算符 (2/244) 2008210014 2009-06-10 2009-06-11 10:57:07 by 2008210014
    [MS] 【求助】表面能带结构怎么分析? 3 (2/524) jinhongyan2009 2009-06-10 2009-06-11 08:49:43 by cenwanglai
    [Vasp&Me ] 【求助】关于脚本文件 (7/523) 含草 2009-06-01 2009-06-11 00:58:29 by tjpm
    [MS] 【讨论】MS可视化问题 (2/142) CNTAPs 2009-06-10 2009-06-10 23:28:19 by xujc1983
    [Vasp&Me ] 【求助】vasp计算判别标准 (2/212) 405963512 2009-06-10 2009-06-10 21:05:29 by xujc1983
    [MS] 【讨论】dmol数据的后续处理 (4/304) zjuer 2009-06-09 2009-06-10 20:43:08 by zjuer
    [其他] 【求助】计算 (0/87) zxbo1985 2009-06-10 2009-06-10 20:18:23 by zxbo1985
    [Vasp&Me ] 【求助】第一原理代算vasp(原子很少) (3/396) simone389 2009-06-10 2009-06-10 19:46:06 by ghfan
    [MS] 【求助】在castep中怎么来求能带图中某点的电荷密度    ( 1 2 ) (16/935) xiaoboy185 2009-06-03 2009-06-10 19:07:52 by wuchenwf
    [MS] 【求助】画能带图 (7/696) 学员crl5s4 2009-06-09 2009-06-10 18:55:48 by zwj0322
    [Abinit] 【求助】五金币 急求关于第一原理计算问题 1 (4/315) tc1788 2009-06-09 2009-06-10 17:51:37 by 050610727
    [Vasp&Me ] 【求助】vasp 频率计算虚频    ( 1 2 ) (13/3493) dummy1 2009-06-08 2009-06-10 17:15:10 by dummy1
    [MS] 电荷密度图等高线的作法 (22/3309) monowolf 2008-09-25 2009-06-10 16:41:32 by laohaoren2802
    [MS] 【求助】clogp alogp 与logp的区别 (0/1645) genho8612 2009-06-10 2009-06-10 15:30:17 by genho8612
    [Vasp&Me ] 【求助】请问如何进行磁性的优化(RMMDIIS算法) (3/429) zyjsky01 2009-06-08 2009-06-10 12:39:26 by hchfox
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