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    [热点] AI论文写作工具:是科研加速器还是学术作弊器? 13721054213 2025-12-09 刚刚
    [MS] 【讨论】如何算碳原子的能量    ( 1 2 3 ) (25/1627) 小臭虫 2009-06-17 2009-06-27 00:00:08 by kuner
    [MS] 【求助】建模 (5/420) yanzi8551 2009-06-26 2009-06-26 22:42:35 by kuner
    [Vasp&Me ] 【转帖】用VASP计算磁性体系的ISPIN设置问题 (0/1178) zdhlover 2009-06-26 2009-06-26 20:36:56 by zdhlover
    [Vasp&Me ] 【转帖】VASP计算NiAl (0/779) zdhlover 2009-06-26 2009-06-26 20:32:05 by zdhlover
    [MS] 【求助】【求助】请问cartesian coordinate 和 frational coordinate 的区别是什么? (1/240) mazuju028 2009-06-26 2009-06-26 16:19:09 by lvjian8596
    [其他] 【分享】上海交大张翼的博士论文 (10/1386) gavinliu7390 2009-06-23 2009-06-26 16:08:23 by pollyan
    [其他] 【求助】急问:机房内计算机不明原因无故重启! (3/316) qzhaosdu 2009-06-25 2009-06-26 15:40:02 by tjpm
    [MS] 【原创】Demol Frequencies (评阅-2) (8/523) QQQ9589 2009-06-07 2009-06-26 15:30:30 by cosmicking
    [MS] 【求助】MS4.4安装后运行,都正常,就是CPU占用0 (9/1337) wwj1982770771 2009-06-22 2009-06-26 15:18:15 by realzhen5881
    [Wien2k& ] 【讨论】体积优化问题 (3/322) 小胖妹yz 2009-06-26 2009-06-26 14:35:28 by 小胖妹yz
    [MS] 【求助】DMOL3中如何知道原子对HOMO和LUMO的贡献比例是。 (8/1227) hours2089 2009-06-24 2009-06-26 11:35:02 by hours2089
    [MS] 【求助】期待高人回答掺杂建模时如何建立√2×√2×2的超胞?    ( 1 2 3 4 5 6 ) (59/6511) zdhlover 2008-11-08 2009-06-26 10:31:29 by liyong.gan
    [Siesta& ] 小木虫Siesta&ATK群号:第一性计算原理Siesta&ATK版面版群 (评阅+6) (7/240) zdhlover 2008-12-15 2009-06-26 10:14:53 by zdhlover
    [Siesta& ] 【求助】如何解决这样的报错Failed to diagonalize matrix! (2/143) freshgirl 2009-06-25 2009-06-26 09:23:53 by zdhlover
    [其他] 【求助】什么是多体效应 (5/5751) hongchen973 2009-06-25 2009-06-26 09:17:33 by hongchen973
    [MS] 【求助】急求一篇文献 (1/126) ct417 2009-06-25 2009-06-26 08:55:14 by medicine1031
    [Vasp&Me ] 【讨论】Kpoints (1/188) xiaojie7783 2009-06-26 2009-06-26 08:33:12 by hchfox
    [MS] 【求助】请教,一个关于加外场的问题 (评阅+1) (2/148) ljyang320 2009-06-22 2009-06-25 20:55:30 by ljyang320
    [Vasp&Me ] 【讨论】讨论一下用VASP计算应力-应变曲线的方法    ( 1 2 ) (14/3622) leigao 2009-06-15 2009-06-25 18:32:24 by wuchenwf
    [Vasp&Me ] 【求助】如何得到到异空间的高对称点坐标? 2 (4/745) 405963512 2009-06-16 2009-06-25 18:28:11 by wuchenwf
    [Vasp&Me ] 【求助】安装VASP时遇到的问题 (8/908) benben123 2009-06-25 2009-06-25 17:52:34 by veryman
    [MS] 【求助】在castep中能量不收敛,怎么解决 1 (8/1438) woshilaoer 2009-06-24 2009-06-25 16:05:27 by sss3012
    [Abinit] 【求助】有关赝势的一些问题 (9/516) xiaoxue7002 2009-04-11 2009-06-25 15:35:49 by xiaoxue7002
    [Abinit] 【求助】abinit能算热导率吗? (3/328) helh 2009-06-25 2009-06-25 15:11:40 by freshgirl
    [Abinit] 【讨论】响应计算的压力问题 (2/156) wenyun0876 2009-06-25 2009-06-25 14:08:20 by wenyun0876
    [MS] 【求助】Dmil3中怎么画配位键 (0/280) hours2089 2009-06-25 2009-06-25 13:26:31 by hours2089
    [Abinit] 【求助】帮忙查找一个贴子 (1/161) kingsix 2009-06-18 2009-06-25 11:34:47 by zxzj05
    [Abinit] 【求助】aninit计算linear and nonlinear optical response 2 (1/183) zyg3395 2009-06-18 2009-06-25 11:23:46 by zxzj05
    [MS] 【求助】Materials studio 能否用来计算已知反应的速率常数 2 (4/962) radarys 2009-06-23 2009-06-25 10:47:21 by zhenben
    [Siesta& ] 【求助】ATK出现warning怎么处理? (1/131) xiekf1985 2009-06-21 2009-06-25 09:43:00 by xiekf1985
    [MS] 【求助】如何分析某个晶面的差分电荷密度啊 (9/1632) apple11111 2009-06-23 2009-06-25 08:52:29 by medicine1031
    [MS] 【求助】CASTEP优化含铁橄榄石 (0/194) lerry1234 2009-06-25 2009-06-25 08:24:18 by lerry1234
    [MS] 【求助】用DISCOVER 如何分析elastic stastic (8/559) tttl060 2008-09-13 2009-06-25 08:22:00 by tttl060
    【求助】关于MS4.4的安装 (3/1028) 心宁 2009-03-12 2009-06-24 22:26:51 by kuner
    【求助】求助HP-mpi在windows下的版本 (0/82) TYHB 2009-06-24 2009-06-24 22:17:03 by TYHB
    [MS] 【求助】求助:谁有MS4.3linux版的hpmpi文件,给分享下? (0/121) upculm 2009-06-24 2009-06-24 21:26:44 by upculm
    [MS] 【求助】castep设置问题 (2/221) dengwei_19 2009-06-24 2009-06-24 16:56:03 by medicine1031
    [MS] 【讨论】【讨论】smearing对计算结果的影响!    ( 1 2 ) (13/1450) linglixia 2009-06-16 2009-06-24 15:54:41 by lxrui
    [MS] 【求助】MS是否可以算binding energy,比如C1s (5/553) tranquilseaside 2009-06-23 2009-06-24 10:59:14 by tranquilseaside
    [其他] 【求助】请问什么软件可以用来计算晶体的弹性模量? (4/251) ct417 2009-06-23 2009-06-24 10:14:02 by jghe
    [MS] 【求助】用Doml3还是用Castep?还是两者皆可? (6/1101) xiao2008zhu 2009-06-23 2009-06-24 08:59:22 by cenwanglai
    [Vasp&Me ] 【讨论】如何计算相变势垒 (2/611) dxp5380 2009-06-23 2009-06-24 08:34:54 by dxp5380
    [MS] 【求助】如何计算某一个表面的差分电子密度图 (评阅+1) (4/539) jieweiwei 2008-11-22 2009-06-24 02:05:59 by nicholasyp
    [其他] 【求助】上海交大张翼的博士论文 (2/206) dxp5380 2009-06-23 2009-06-23 22:35:49 by cbFeng200881
    [MS] 【求助】MS4.4运行出错,求正解 (1/247) hyliu0618 2009-06-23 2009-06-23 22:15:27 by yjr
    [其他] 【原创】请教 (评阅-2) (0/110) 李子园 2009-06-23 2009-06-23 21:49:21 by 李子园
    [其他] 【求助】大家看看 (评阅-2) (4/237) 李子园 2009-06-23 2009-06-23 21:45:50 by 李子园
    【求助】MS4.4 几何优化看不到中间优化的过程 (4/447) 79365672 2009-06-20 2009-06-23 16:50:17 by yongbinz
    [MS] 【求助】怎样在MS中将一个分子移到自建的晶胞中央?    ( 1 2 ) (17/2252) hjlyyc 2009-06-22 2009-06-23 16:32:55 by chen9110
    [Vasp&Me ] 【求助】vasp怎么计算带电荷的掺杂体系 (8/2049) huangshp 2009-06-10 2009-06-23 15:16:04 by liluyan
    [Vasp&Me ] 【求助】vasp计算出错,望大家帮忙! (9/1353) miracle3130 2009-06-22 2009-06-23 15:15:21 by nkleof
    [MS] 【求助】CIF文件导入MS43中出错 (6/504) lindlar0078 2009-06-17 2009-06-23 14:55:46 by gkd_0000
    [MS] 【求助】castep出错 3 (0/104) monowolf 2009-06-23 2009-06-23 14:19:06 by monowolf
    [Wien2k& ] 【求助】WIEN2K如何加入高层价电子作用 (5/767) beyondstar 2009-06-18 2009-06-23 14:03:38 by beyondstar
    [MS] 【求助】Red flag linux能安装MS吗 (7/899) weiliu6762 2009-06-22 2009-06-23 13:39:15 by yehuimeiqq
    [Vasp&Me ] 【求助】vasp能计算键的stretching frequency吗? (3/279) liyong.gan 2009-02-05 2009-06-23 12:43:00 by Gerald2370
    [Siesta& ] 【求助】TwoProbe Calculation 的奇怪问题(5个金币求助) (4/344) zhuzhifeng 2009-06-21 2009-06-23 10:38:24 by zhuzhifeng
    [MS] 【求助】请问高手谁能给一个好用的MS4.4或者下载地址啊? (0/174) qgqgrm 2009-06-23 2009-06-23 10:35:16 by qgqgrm
    [MS] 【求助】磁性计算结果分析 1 (4/775) 2008210014 2009-06-21 2009-06-23 09:10:08 by 2008210014
    [MS] 【求助】求助:纳米氧化铁的带隙大约是多少 ?谁能给个参考数据 7 (1/164) wen_dao 2009-06-23 2009-06-23 08:57:12 by medicine1031
    [MS] 【求助】MS4.4 windows下并行计算问题 (2/663) qzhaosdu 2009-06-21 2009-06-22 23:20:17 by freshgirl
    [Vasp&Me ] 【求助】wigner-seitz 半径? (3/1431) lw8519 2009-06-21 2009-06-22 23:05:13 by benben123
    [其他] 【分享】求助成功子版新鲜上线 (5/318) wuli8 2009-06-20 2009-06-22 20:05:50 by fegg7502
    [QE(Pwsc ] 【求助】pwscf里的NEB必须并行吗? (4/372) hakuna 2009-05-27 2009-06-22 20:01:42 by hakuna
    [MS] 【求助】求有关ZNO纳米管的第一性原理文章 (2/226) xiaohunhun 2009-06-22 2009-06-22 16:16:48 by yjr
    [QE(Pwsc ] 【求助】k点如何设置和degauss如何设置 (2/227) 157806400 2009-06-22 2009-06-22 15:25:29 by pollyan
    [MS] 【求助】【求助】MS计算频率的问题 (2/202) lcl211 2009-06-19 2009-06-22 15:24:02 by kejecx
    [Vasp&Me ] 【求助】磁结构的计算 3 (6/835) nkleof 2009-06-20 2009-06-22 15:09:56 by y1ding
    [其他] [关贴]【转帖】2008年全部SCI期刊影响因子 (24/1768) wuli8 2009-06-20 2009-06-22 13:54:39 by sunray55
    【求助】第一性原理如何找过渡态?    ( 1 2 ) (评阅+2) (10/795) idoldog 2009-06-12 2009-06-22 11:07:13 by idoldog
    [MS] 【求助】castep里的Sets of atoms是干什么用的? (2/182) mengsk 2009-06-21 2009-06-22 11:02:19 by pollyan
    [MS] 【求助】MS如何计算苯环的离域能 (2/150) cel0303 2009-06-03 2009-06-22 10:40:23 by hongchen973
    [MS] 【求助成功】MS-conmunication failure (5/427) hongchen973 2009-06-22 2009-06-22 10:40:17 by dali2006
    [MS] 【求助】为什么TiO2中Ti不能typing? (0/140) yokee-jin 2009-06-22 2009-06-22 10:27:30 by yokee-jin
    [Vasp&Me ] 【求助】磁矩是怎么计算的 (2/277) zhangdelin0000 2009-06-22 2009-06-22 09:58:05 by zhangdelin0000
    [MS] 【求助】DMOl计算DOS总不成功 (3/738) topten-gg 2009-06-21 2009-06-22 08:50:27 by topten-gg
    [QE(Pwsc ] 【求助】如何画总态密度图 (9/1062) zhl2967 2009-05-04 2009-06-22 00:42:45 by 157806400
    [QE(Pwsc ] 【求助】请问PWSCF算的费米能级怎么找到?    ( 1 2 ) (12/1150) tfh00 2009-02-11 2009-06-22 00:38:10 by 157806400
    [MS] 【讨论】【讨论】MS的运行速度    ( 1 2 ) (11/690) zjuer 2009-06-15 2009-06-21 21:19:10 by zjuer
    [MS] 【求助】MS导出坐标的问题 (4/546) yanzi8551 2009-06-21 2009-06-21 21:18:29 by yjr
    [其他] 【求助】求助code:crystal maker (4/355) Hellen210.46 2009-06-20 2009-06-21 19:26:57 by zeoliters
    [MS] 【求助】推荐软件 (8/486) beyondself 2009-06-19 2009-06-21 17:20:00 by hedaors
    [Wien2k& ] 【其他】wien2k教程 (1/864) mpzslyk 2009-06-21 2009-06-21 16:34:40 by wuli8
    [Vasp&Me ] 【原创】看Vasp输出结构的重要问题 (15/2100) pingguo802929 2009-03-31 2009-06-21 15:52:39 by wangzg9292
    【讨论】关于linux下并行计算的一个问题:盼回答 (4/316) yirake2007 2009-06-20 2009-06-21 14:11:15 by yirake2007
    [MS] 【求助】gateway timeout?? (3/794) 点点儿 2009-06-21 2009-06-21 11:30:51 by qasd
    [MS] 【求助】MS 能计算强关联问题吗? (3/331) shelay 2009-06-20 2009-06-21 10:34:38 by cathy-zhang7777
    [MS] 【求助】用MS计算非晶合金的磁性 (2/237) huyuping 2009-06-08 2009-06-21 08:14:03 by hchfox
    [MS] 【求助】BCC(3*3*3)CASTEP超晶包计算失败的原因!!! (6/369) 鲤鱼飞 2009-06-19 2009-06-21 00:16:23 by kuner
    [MS] 【求助】计算溶剂效应时的模型COSMO和CPCM是一个定义吗? (1/491) 4everqiang 2009-06-19 2009-06-20 23:09:26 by 4everqiang
    [MS] 【求助】CASTEP 轨道等值面图 (评阅+1) (3/409) mengsk 2009-06-20 2009-06-20 23:00:54 by mengsk
    [MS] 【求助】Discover无法用于蒙脱石计算 (3/248) pumf 2009-06-06 2009-06-20 22:39:31 by 200311310
    【求助】CASTEP 优化出错却没有出错信息? (5/388) 水月慧心 2009-06-19 2009-06-20 16:28:37 by 水月慧心
    【求助】用MS研究碳纳米管方面的问题 (4/423) xiao2008zhu 2009-06-19 2009-06-20 16:05:49 by xiao2008zhu
    [MS] 【求助】径向分布函数问题求助 (9/563) shaopeng6539 2009-06-06 2009-06-20 16:04:42 by shaopeng6539
    [MS] 【求助】几何优化看不到中间优化的过程 (0/143) 79365672 2009-06-20 2009-06-20 11:02:46 by 79365672
    [MS] 【求助】关于Redefine Lattice (重新定义晶格矢量) 1 (4/3748) condensed 2009-06-17 2009-06-20 10:24:00 by physboy
    [MS] 【求助】求助:用castep建模之后进行计算总是出现任务失败提示,怎么回事啊? 2 (1/183) wen_dao 2009-06-20 2009-06-20 09:43:43 by laohaoren2802
    【求助】Amorphous cell 出错 (3/347) pumf 2009-06-18 2009-06-20 09:29:55 by pumf
    [Vasp&Me ] 【讨论】计算时间 (评阅+1) (7/397) xiaojie7783 2009-06-19 2009-06-19 23:29:33 by liumiao05
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