24小时热门版块排行榜    

管理团队 (金币库 94489.2 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] 各位基础老师们,看完中央《从严治党》的决定后,对学术界更加有信心了吧 iaeyuan 2026-11-02 刚刚
[MS] 【求助】castep 算能量随K点的变化关系 (8/1377) btvipvip 2010-08-15 2010-08-15 21:35:30 by btvipvip
[Vasp&Me ] 【问题解决】求VENUS软件下载 (1/963) qiqi2926 2010-08-09 2010-08-15 18:56:37 by 江山2010
[MS] 【求助】氧分子怎么构建和计算能量 (1/572) yuandi1979 2010-08-15 2010-08-15 15:02:55 by houfeifan
[MS] 【求助】Linux 安装 (2/760) ruibinjiang 2010-08-15 2010-08-15 12:51:24 by zzy870720z
[MS] 【求助】Castep中的波函数 (1/600) lzl8181 2010-08-15 2010-08-15 11:21:50 by condensed
[Vasp&Me ] 【求助】VASP结构驰豫过程中出现的问题 (1/991) sunyang1988 2010-08-15 2010-08-15 11:19:26 by condensed
[Vasp&Me ] 【求助成功】sigma优化,EENTRO的变化趋势对不对? (8/2558) gleerat 2010-08-10 2010-08-15 10:53:04 by gleerat
[Vasp&Me ] 【讨论】对并行计算参数设置的讨论 (2/1383) gleerat 2010-08-14 2010-08-15 10:30:47 by gleerat
[Siesta& ] 【求助】ATK计算时被中断可否接着算,谢谢! (2/582) luckyheizi 2010-08-14 2010-08-15 09:13:53 by hanyi89
[Siesta& ] 【求助】大家帮忙分析下错误原因,谢谢! (9/1226) luckyheizi 2010-08-13 2010-08-15 08:55:01 by zhangguangping
[MS] 【求助】表面模型优化失败 (2/677) houfeifan 2010-08-14 2010-08-15 08:22:54 by houfeifan
[其他] 【求助】美国海军工程实验室 tight binding code, fitting code (4/1320) meinvren 2010-07-01 2010-08-15 04:46:00 by meinvren
[Vasp&Me ] 【求助成功】单机编译并行VASP,出现语法错误 (6/3066) gleerat 2010-08-11 2010-08-14 23:46:36 by liuziran
[MS] 【求助】用CASTEP计算金属时如何确定自旋多重度 (2/614) greaticeland 2010-08-14 2010-08-14 21:59:55 by greaticeland
[MS] 【求助】赝势和化学势的区别 (2/849) currentyoungman 2010-08-14 2010-08-14 21:05:26 by xirainbow
[其他] 【求助】第一性原理? (2/419) bingyu0729 2010-08-14 2010-08-14 18:33:13 by tianlangxingaa
[其他] 【求助】两台电脑并行问题 (5/1932) sidney_lz 2010-07-12 2010-08-14 18:24:58 by enola
[MS] 【求助】计算时出现网络未连接所以不能算怎么回事? (1/310) luguangxia 2010-08-14 2010-08-14 12:11:10 by gongjijun
[QE(Pwsc ] 【求助】怎样改变搜索步长 (6/1087) zhuguomin1 2010-08-12 2010-08-14 11:30:18 by goldenfisher
[Siesta& ] 【求助】两种break-junction的区别【完结】 (7/1565) zhangguangping 2010-06-28 2010-08-14 09:51:16 by zhangguangping
[Vasp&Me ] 【求助】dos计算为导体,和实验不符合,问题出在哪 (8/1586) calos818 2010-08-12 2010-08-14 08:07:24 by valenhou001
[MS] 【求助】电荷密度图    ( 1 2 ) (11/2198) 霍萌 2010-05-12 2010-08-13 22:34:54 by guifan
[Siesta& ] 【求助】siesta运行需要.psf文件吗 (4/1323) xmc212 2010-08-08 2010-08-13 21:56:29 by 椰浆饭
[Siesta& ] 【求助】ATK中的晶胞边界问题,非常感谢! (1/462) luckyheizi 2010-08-11 2010-08-13 21:45:28 by 椰浆饭
[MS] 【求助】ms 计算金属弹性性质结果与实验值相差太大 (2/507) fangyongxinxi 2010-08-13 2010-08-13 21:44:01 by zxzj05
[Vasp&Me ] 【求助】求所有晶系 原胞的基矢 (6/2198) calos818 2010-08-13 2010-08-13 21:34:42 by zxzj05
[MS] 【求助】MS里面按照何种规则进行晶胞和原胞转换的 (7/3406) calos818 2010-08-13 2010-08-13 21:10:55 by beyondstar
[MS] 【求助】为什么YAlO3查了好多资料只有一种结构,应该有很多种的啊? (3/856) yanbowang 2010-08-05 2010-08-13 20:37:38 by yanbowang
[Vasp&Me ] 【求助成功】使用脚本做sigma优化,输出为空文件 (3/1121) gleerat 2010-08-13 2010-08-13 18:21:56 by Prettyswan
[MS] 【求助】表面吸附模型优化问题 (3/1039) houfeifan 2010-08-12 2010-08-13 15:59:54 by houfeifan
[Vasp&Me ] 【求助】MedeA&VASP (3/633) wanghui381 2010-08-11 2010-08-13 14:00:09 by wanghui381
[MS] 【求助】询问DOML3算出的电子态密度图费米能级问题!    ( 1 2 3 ) (21/3382) kugou521 2010-08-02 2010-08-13 12:37:36 by kugou521
[MS] 【求助成功】晶体规模增大后对导带态密度的影响 (5/1186) astrolia 2010-08-11 2010-08-13 10:35:12 by astrolia
[Vasp&Me ] 【求助】vasp 问题 (3/514) jgq880125 2010-08-10 2010-08-12 19:11:27 by hadone
[MS] 【求助】CASTEP计算出的能带图如何直接导到word上 (7/1695) wzh上善若水 2010-08-11 2010-08-12 16:35:14 by wzh上善若水
[MS] 【求助】Castep几何优化后求弹性模量。 (0/376) 鲤鱼飞 2010-08-12 2010-08-12 15:57:35 by 鲤鱼飞
[MS] [关贴]【求助】吸附后原子位置的改变是否会影响最后结果! (2/1137) liang7035 2010-08-12 2010-08-12 14:38:19 by liang7035
[MS] 【求助】周期性与真空层 (2/754) zmj110 2010-08-12 2010-08-12 11:12:48 by zmj110
[Vasp&Me ] 【求助】POSCAR转化为CIF文件出错 (2/689) sunyang1988 2010-08-12 2010-08-12 10:37:50 by fuel
[MS] 【求助】MS 5.0 Dmol3如何处理服务器返回的dos,pdos (0/434) vasp001 2010-08-12 2010-08-12 01:56:51 by vasp001
[Vasp&Me ] 【求助】vasp新手 (2/620) 江山2010 2010-08-11 2010-08-11 20:44:29 by 江山2010
[MS] 【求助】弹性常数 (0/475) liangping3881 2010-08-11 2010-08-11 20:17:13 by liangping3881
[MS] 【求助】MS如何计算某一方向的透过率? (2/326) freshman8185 2010-08-11 2010-08-11 18:29:40 by freshman8185
[Vasp&Me ] 【求助】计算晶体缺陷的态密度的一般步骤 (1/955) chen_yang 2010-08-04 2010-08-11 17:29:36 by xiaomagh
[Vasp&Me ] 【求助成功】单机并行OR单机串行 (2/591) gleerat 2010-08-09 2010-08-11 17:28:03 by xiaomagh
[QE(Pwsc ] 【求助】计算结果出现情况!! (3/398) zhuguomin1 2010-08-10 2010-08-11 14:26:18 by zhuguomin1
[MS] 【求助】ms5.0,计算能带结构出现的问题 (2/714) fangyongxinxi 2010-08-05 2010-08-11 13:49:06 by zzy870720z
[Vasp&Me ] 【求助】优化晶格常数问题 (4/1170) 小康康 2010-08-10 2010-08-11 11:58:30 by xiaomagh
[MS] 【求助】优化到一半失败却没有结果下载下来 (2/513) astrolia 2010-08-10 2010-08-11 11:51:00 by astrolia
[MS] 【求助】问个问题 (2/306) guolianshun 2010-08-11 2010-08-11 11:33:26 by baihui1986
[Vasp&Me ] 【求助】如何使用openmpi在多节点并行计算? (9/4604) Prettyswan 2010-07-07 2010-08-11 09:43:29 by 风间的记忆
[其他] 【求助完毕】超胞DOS计算与K-mesh及ISMEAR选取 (0/867) cenwanglai 2010-08-11 2010-08-11 09:31:31 by cenwanglai
[Vasp&Me ] 【求助】塔式服务器硬盘配置 (9/2118) 眉峰 2010-08-08 2010-08-11 09:12:30 by 风间的记忆
[MS] 【求助】ms作图问题 (0/421) ramble81 2010-08-10 2010-08-10 21:19:58 by ramble81
[MS] 【求助】Linux系统top命令下面几行意思 win7安装ms (8/1903) lishufei 2010-07-18 2010-08-10 20:35:12 by wuli8
[MS] 【求助】请教一个Linux安装MS5.0 ./Install: 24:出错问题 (5/1173) aylayl08 2010-07-20 2010-08-10 20:34:56 by wuli8
[其他] [关贴]【求助】请教一个数学问题:-1 的双阶乘 是多少? (1/5624) fangyongxinxi 2010-08-10 2010-08-10 20:26:50 by xxppyy
[Siesta& ] 【求助】如何避免在windows版ATK中内存溢出 (2/648) xuqing_qiang 2010-08-10 2010-08-10 14:20:09 by zhangguangping
[Abinit] 【求助】求助请问Abinit好学吗 (4/911) xx2008 2010-06-08 2010-08-10 06:09:57 by linym
[Abinit] 【求助】Abinit疑问 (2/670) 等待的心 2010-06-16 2010-08-10 06:06:53 by linym
[MS] 【求助】自旋极化计算设置的问题 (3/2674) houfeifan 2010-08-09 2010-08-10 00:00:31 by sunyang1988
[MS] 【其他】2G内存 奔腾E5300双核 装MS能跑多少个原子 (5/1147) calos818 2010-08-09 2010-08-09 22:58:28 by chensxxy
[Vasp&Me ] 【求助】VASP计算结合能 (1/2080) xiaojie7783 2010-08-09 2010-08-09 20:14:15 by sunyang1988
[MS] 【求助】MS排队计算 (4/529) 静峰 2010-08-08 2010-08-09 15:02:17 by 静峰
[Vasp&Me ] 【求助】请教一个关于GGA 的一些说法 (2/317) njuxyh 2010-08-05 2010-08-09 14:36:31 by njuxyh
[其他] 【分享】电子结构 (评阅+3) (4/727) 武明义郑大 2010-08-08 2010-08-09 09:41:48 by vinbert
[热点前沿 ] 【其他】关于GW(准粒子计算能带结构等)方法的工作 (6/2405) 子虚乌有5388 2010-08-02 2010-08-08 12:35:34 by xiaomagh
[Wien2k& ] 【求助】表面supercell的对称性只能是P吗? (4/1317) xiaotianzhou 2010-02-02 2010-08-08 12:13:18 by repent03
[Vasp&Me ] 【求助】算能带分第二步:1)为啥又把能量算一遍?2)第二次算的能量为啥比第一次高些 (5/1375) tfl03 2010-07-05 2010-08-08 12:12:10 by dxcharlary
[Vasp&Me ] 【求助】levoo 运行出错 (2/509) cqgzc 2010-08-07 2010-08-08 09:01:50 by cqgzc
[其他] [关贴]【求助】单晶空间群 (评阅-7) (3/697) jndx2008 2010-08-07 2010-08-08 00:45:51 by beefly
[Vasp&Me ] 【求助成功】CNEB后,还需要做结构优化? (5/1571) cenwanglai 2010-08-05 2010-08-07 18:30:52 by sunyang1988
[Vasp&Me ] 【求助】如何把CONTCAR中的坐标用MS转换成图    ( 1 2 ) (19/4508) ddang100 2009-09-27 2010-08-07 17:39:08 by wup123
[Vasp&Me ] 【求助】求将vasp的输出文件转化成xyz坐标的脚本    ( 1 2 ) (11/4053) lgxyz 2010-08-06 2010-08-07 14:43:12 by calos818
[MS] 【求助】使用castepexe_mpi.exe的问题 (0/205) 学员H1RkcJ 2010-08-07 2010-08-07 09:23:28 by zw_tju
[Vasp&Me ] 【其他】VASP购买 (5/1886) enola 2010-07-16 2010-08-06 22:35:18 by enola
[MS] 【求助】虚频 (5/941) newton3915 2010-08-03 2010-08-06 20:59:33 by cenwanglai
[MS] 【求助】求弹性常熟 (1/464) liangping3881 2010-08-06 2010-08-06 20:28:13 by condensed
[MS] 【求助】HOMO轨道的判定 (0/1132) chenzhao6239 2010-08-06 2010-08-06 17:41:18 by chenzhao6239
[其他] 【求助】新装的服务器频繁重启,麻烦高手指点 (6/1189) xiaowandouer 2010-08-06 2010-08-06 15:05:20 by xiaowandouer
[Vasp&Me ] 【求助】vasp 编译时候没有错误提示,但是运行时出现“段错误”    ( 1 2 ) (14/3145) wuli8 2010-06-21 2010-08-06 13:19:25 by quantumfang
[MS] 【求助】表面优化收敛问题 (4/1070) houfeifan 2010-08-05 2010-08-06 10:40:07 by lzl8181
[Vasp&Me ] 【求助】vasp 段错误 (6/1456) jgq880125 2010-08-05 2010-08-06 10:01:15 by jgq880125
[MS] 【求助】任务开始运行但是没有显示CASTEP文件 (2/950) houfeifan 2010-08-05 2010-08-06 08:54:40 by carlaty
[MS] 【求助】无法转化原胞 (2/1114) houfeifan 2010-08-05 2010-08-05 22:29:24 by lvjian8596
[其他] 【求助】关于第一性原理与高压相变 (5/1569) btvipvip 2010-08-01 2010-08-05 20:58:28 by btvipvip
[MS] 【求助】施加剪应变 (2/666) dongfangjian 2010-08-02 2010-08-05 17:48:11 by baihui1986
[MS] 【求助】类石墨烯结构BN单分子层结构求助 (2/675) zocyljj 2010-08-04 2010-08-05 17:39:09 by baihui1986
[Vasp&Me ] 【求助】vasp.5.2 manual 中关于NKRED item (0/741) njuxyh 2010-08-05 2010-08-05 16:54:40 by njuxyh
[MS] 【求助】请问在MS4.4中的reflex模块如何优化原子坐标 (5/685) fah 2009-10-30 2010-08-05 16:03:16 by fah
[Abinit] 【求助】不同晶胞参数的优化问题 (3/1237) wangla 2010-07-06 2010-08-05 15:26:08 by condensed
[Abinit] 【求助】关于Born effective charge tensors (4/1874) yy08 2010-06-08 2010-08-05 14:33:42 by linym
[热点前沿 ] 【原创】第一原理分子动力学进展 (3/1031) goldenfisher 2010-08-04 2010-08-04 22:18:28 by hooge
[Vasp&Me ] 【其他】vasp5.2购买 (7/1573) hlshi 2010-07-12 2010-08-04 21:19:24 by jmlv
[Vasp&Me ] 【求助】磁矩如何安排 (5/956) hechaoyu 2010-07-24 2010-08-04 20:27:37 by hechaoyu
[MS] 【求助】优化晶胞 (1/817) 水座 2010-08-03 2010-08-04 15:46:14 by aylayl08
[Abinit] 【求助】GW 能算总能不? (4/660) zxling 2010-07-28 2010-08-04 11:39:21 by wurui248369
[MS] 【求助】定义共聚物DPD粒子 (2/504) 466902981 2010-07-02 2010-08-04 10:49:45 by 466902981
[Vasp&Me ] 【求助】请问如何考虑CO2这种物理吸附情况? (5/1220) yuyaolun 2009-09-16 2010-08-04 10:37:47 by 谁玩穿越火线
[其他] 【求助】有了解FP-LMTO的么 (2/955) LRCL 2010-07-29 2010-08-04 10:35:11 by zk2004707
相关版块跳转
查看