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[热点] 【长期招聘】复旦大学 AI 制药实验室 博士后招聘 第三种态度 2026-11-02 刚刚
[MS] [关贴]【求助】非平整表面的势能计算 (0/422) w2056275 2010-10-04 2010-10-04 09:38:56 by w2056275
[MS] 【求助】请教:用MS构建表面吸附体系的坐标!吸附分子的坐标怎么调整?? (2/2085) good-luck 2010-09-30 2010-10-04 09:29:38 by aylayl08
[Vasp&Me ] 【求助】贡献50金币,求vasp,在论坛上找到的,用纳米盘总是下不了    ( 1 2 ) (16/1490) Janboma 2010-09-26 2010-10-03 23:30:28 by Janboma
[Wien2k& ] 【求助】问个问题,gnuplot的wxt输出模式如何安装? (1/862) wusongz 2010-09-25 2010-10-03 22:46:55 by bingmou
[Vasp&Me ] 【求助】vi修改文件后vasp运行后还是原来没修改的结果。为什么?    ( 1 2 ) (10/1831) VASP2010 2010-09-20 2010-10-03 22:45:29 by VASP2010
[Abinit] 【求助】abinit tutorial 运行错误 (3/940) pashanhu105 2010-08-19 2010-10-03 21:57:41 by frank_zhan
[MS] [关贴]【求助】MS 模拟CNTs的磁性 (3/367) Yolanda7 2010-04-22 2010-10-03 21:01:44 by Yolanda7
[MS] 【求助】在一个复杂体系中,怎么计算单个原子的态密度? (1/1293) stonezhoujun 2010-10-03 2010-10-03 19:25:08 by yindeqiang
[MS] 【求助】fermi 能级 (3/1158) zhouhua0227 2010-10-02 2010-10-03 14:01:49 by zhouhua0227
[MS] 【求助】MS里,元素颜色 (红,绿,蓝三个数值) 怎么查?    ( 1 2 ) (11/2133) 3245186 2010-09-29 2010-10-03 10:51:44 by jphuang_63
[MS] 【求助】去掉原子时,总是会伴随去掉其他位置原子?    ( 1 2 ) (19/2597) dudu7128 2010-09-26 2010-10-03 10:45:00 by jphuang_63
[MS] 【求助】态密度    ( 1 2 ) (14/2555) guyudan 2010-09-27 2010-10-03 10:41:24 by guyudan
[MS] 【求助】关于ms态密度作图问题,盼达人指教,谢谢! (9/2401) gongchangjie 2010-06-06 2010-10-03 09:44:54 by ese
[Abinit] 【求助】请教安装abinit对计算机硬件配置的要求怎样? (6/1037) frank_zhan 2010-10-01 2010-10-02 23:53:54 by zhouhua0227
[MS] 【求助】关于声子谱 (3/855) w76990480 2010-10-02 2010-10-02 23:53:29 by lfhuang
[MS] 【求助】带隙变小问题 (2/919) zhouhua0227 2010-10-02 2010-10-02 23:52:59 by zxzj05
[Siesta& ] 【求助】siesta的test里面的文件怎么运行 (1/690) vaspstudy 2010-10-01 2010-10-02 17:32:06 by zhangguangping
[MS] 【求助】请教大侠们:如何使计算更快? (3/638) jphuang_63 2010-10-01 2010-10-02 15:49:05 by gongjijun
[MS] 【求助】掺杂的质量百分比如何进行计算? (5/4320) guolianshun 2010-09-11 2010-10-02 14:55:01 by bmwbush
[MS] 【其他】求助:带隙变宽 (1/460) wpeiwei 2010-10-02 2010-10-02 11:24:48 by nkleof
[Abinit] 【求助】请教,Ecut收敛测试    ( 1 2 ) (10/1540) identation 2010-09-30 2010-10-01 16:28:40 by fzx2008
[MS] 【求助】Dynamic分子动力学问题 (1/596) siga5609 2010-09-09 2010-10-01 16:08:15 by xdr
[MS] 【求助】MS最小化和动力学以后 (评阅+2) (4/1023) zxm86 2010-09-07 2010-10-01 15:57:15 by xdr
[MS] 【已解决】请问Discover动力学的restart怎么弄? (1/408) ter20 2010-09-14 2010-10-01 15:53:49 by xdr
[MS] 【求助】区分能带 (1/330) zhouhua0227 2010-09-30 2010-10-01 12:59:36 by enola
[MS] 【原创】国庆感 (1/255) zxc1230 2010-10-01 2010-10-01 12:59:15 by enola
[MS] 【求助】电荷密度分布 怎么得到 (6/1144) zhanglx8632 2010-09-30 2010-10-01 11:49:42 by dxcharlary
[MS] 【求助】请教分子模拟有什么杂志好投? (6/1242) wzg33 2010-09-27 2010-10-01 10:03:53 by wzg33
[Abinit] 【已解决】关于收敛测试遇到的问题 (0/441) identation 2010-10-01 2010-10-01 09:46:42 by identation
[其他] 【求助】ZZ:JC投稿请教 (0/304) huangyc 2010-09-30 2010-09-30 22:46:10 by huangyc
[MS] 【求助】区分能带 (0/158) zhouhua0227 2010-09-30 2010-09-30 22:33:19 by zhouhua0227
[MS] 【求助】如何用Discover计算高分子的杨氏模量 (5/1885) yirui5912 2010-04-02 2010-09-30 22:10:43 by nancy-jj
[Abinit] 【求助】abinit-6.2.3安装错误 (4/1360) 费瑞翔 2010-09-29 2010-09-30 19:49:24 by valenhou001
[MS] 【求助】MS中CASTEP 软件求助 (2/723) zhanglx8632 2010-09-29 2010-09-30 18:41:42 by zhanglx8632
[Vasp&Me ] 【求助】直接从国外而不经过国内的代理商购买VASP的流程是怎样的? (1/1260) xiaowandouer 2010-09-30 2010-09-30 16:10:43 by bingmou
[Abinit] 【求助】Ab init 5.8.4 windows版本怎么安装,怎么运行? (1/588) frank_zhan 2010-09-30 2010-09-30 15:34:47 by fzx2008
[MS] 【求助】castep 计算机内存问题 (7/1915) ssyssyssy 2010-09-27 2010-09-30 14:11:31 by Janboma
[Vasp&Me ] 【求助】求六角表面的高对称点坐标 (2/1128) 雪狼1210 2010-09-27 2010-09-30 13:51:12 by 雪狼1210
[其他] [关贴]【其他】第一性原理版版主招聘    ( 1 2 ) (评阅+2) (19/2194) zdhlover 2010-01-24 2010-09-30 12:24:56 by youngjfly
[Siesta& ] 【求助】请教在ATK中怎样使用自己的或者Siesta的赝势 (4/1844) zhangguangping 2010-09-28 2010-09-30 10:04:07 by zhangguangping
[Abinit] 【求助】安装过程中make和make multi multi_nprocs=<n>的区别 (2/581) 信任开花 2010-09-16 2010-09-30 09:55:30 by miaozhang
[Siesta& ] 【求助】ATK中的Molecular Energy Spectrum参数设置问题,谢谢! (6/1699) luckyheizi 2010-09-20 2010-09-30 09:10:01 by kaypu
[Vasp&Me ] 【求助】结合能计算 (6/2356) xiaojie7783 2010-04-21 2010-09-29 22:44:41 by 4010808
[Vasp&Me ] 【求助】Fermi smearing function 是怎么设的? (5/1683) cuihang 2010-09-29 2010-09-29 21:48:48 by awmc2008
[MS] 【求助】求一个materials studio 在PBS 下的提交作业的脚本 (1/1851) vasp001 2010-07-22 2010-09-29 20:18:41 by xuanzhang
[其他] 【求助】用那个软件绘出ATK已计算好的结果 (1/318) wangrenni 2010-03-22 2010-09-29 20:18:03 by youngjfly
[Abinit] 【求助】请问能计算半导体能带带隙收外界条件的影响吗? (1/443) 清还 2010-09-29 2010-09-29 19:01:54 by 锐利的碎片
[Siesta& ] 【求助】atk中输出的数据的精度问题【完结】 (4/1061) zhangguangping 2010-08-01 2010-09-29 17:27:30 by zhangguangping
[Siesta& ] 【求助】优化散射区和中间区域的原子 (9/1683) zhangying09 2010-06-01 2010-09-29 16:26:19 by youngjfly
[Siesta& ] 【求助】运行transiesta出现的问题    ( 1 2 ) (11/1252) yashumimi 2010-09-27 2010-09-29 15:33:52 by vv_china
[Siesta& ] 【其他】ATK 用CLUSTER 计算如何提交作业啊 (金币≥1)(9/93) 思想家 2010-08-20 2010-09-29 14:47:25 by youngjfly
[Wien2k& ] 【求助】求助编译wine2k软件包 (4/1499) gyj2058034 2010-09-28 2010-09-29 14:45:03 by mingyan1998
[MS] 【求助】有关discover能否模拟合金体系?每次保存设置好要计算的文件时都会出错,不知 (0/329) yxl7016 2010-09-29 2010-09-29 11:48:01 by yxl7016
[MS] 【求助】文献中的结构图是怎么画出来的,, (4/2391) lishourui111 2010-05-02 2010-09-29 11:25:58 by guolianshun
[MS] 【求助】vamp中怎样查看轨道能级LUMO 、HOMO (0/421) hao12398 2010-09-29 2010-09-29 11:22:03 by hao12398
[MS] 【求助】坐标 (评阅+1) (1/326) zhouhua0227 2010-09-28 2010-09-29 09:05:55 by zzy870720z
[Abinit] 【求助】abinit5.8.4 windows 版学习教程(从安装到使用) (1/1008) frank_zhan 2010-09-28 2010-09-28 21:53:08 by qifu
[MS] 【求助】求一个MS5.0的license 急用(10金币) (1/367) stonezhoujun 2010-09-28 2010-09-28 20:18:20 by yunling4499
[Vasp&Me ] 【求助】令人头疼的relax,大家帮忙分析一下问题出在那里? (9/2024) vaspstudy 2010-09-27 2010-09-28 18:47:15 by hughluhan
[Wien2k& ] 【求助】请教spin-polarized 的问题 (5/1514) ylyan 2010-07-11 2010-09-28 18:34:33 by suzy8328
[MS] 【求助】CASTEP的相关问题 (金币≥3)(4/44) convenient 2010-09-28 2010-09-28 16:04:12 by hnhslwj
[MS] 【求助】求教一下如何绘制态密度图    ( 1 2 ) (12/2710) ese 2010-09-27 2010-09-28 15:55:33 by ese
[Vasp&Me ] 【求助成功】VASP POSCAR 关于模拟盒子大小 求助一下 (评阅+2) (2/1153) qphll 2010-09-28 2010-09-28 14:12:58 by fanchen021
[Vasp&Me ] 【其他】多核单机运行vasp,并行/串行那个效果更好 (2/1475) vaspstudy 2010-09-27 2010-09-28 10:47:33 by dxcharlary
[MS] 【求助】能带和能态密度 (2/566) zhouhua0227 2010-09-27 2010-09-28 10:41:23 by dxcharlary
[MS] 【分享】5.0版本有Bug (2/337) amynliou 2010-09-27 2010-09-28 10:38:28 by dxcharlary
[Vasp&Me ] 【求助】这样写POSCAR的晶格矢量对吗? (评阅+1) (3/2016) wang-lf09 2010-09-27 2010-09-28 09:02:47 by hn19870519
[MS] 【求助】如何建立非常规高分子重复单元? (5/603) lifenliu 2010-09-26 2010-09-28 08:54:23 by fu19871111
[Vasp&Me ] 【求助】带电团簇在vasp中ICHARGE的设置 (1/2249) Ilovenewyork 2010-09-27 2010-09-28 08:30:51 by cenwanglai
[Vasp&Me ] 【求助】优化孤立分子遇到问题,求助 (4/1146) wvsw 2010-08-30 2010-09-28 08:13:44 by cenwanglai
[Vasp&Me ] 【求助】POSCAR中第二行具体怎么取,代表什么意思呀? (2/1230) wang-lf09 2010-09-27 2010-09-27 22:48:13 by hughluhan
[MS] 【求助】计算光学性质empty bands选取原则是什么?    ( 1 2 ) (11/1740) carlaty 2010-07-29 2010-09-27 22:19:17 by awmc2008
[热点前沿 ] 【求助】pwscf中的GW计算能隙的问题 (5/1692) 风轻云淡7 2010-09-27 2010-09-27 19:55:55 by 风轻云淡7
[Vasp&Me ] 【求助】一维情况的k点设置 (6/1816) 小木虫于 2010-09-25 2010-09-27 17:23:05 by sunyang1988
[热点前沿 ] [关贴]【求助】如何通过理论计算得到分子各态能级以及势能曲线或曲面? (4/1722) jmlong 2010-08-17 2010-09-27 14:58:29 by 215215
[MS] 【求助】Castep计算声子遇到的问题 (5/1715) qifu 2010-09-25 2010-09-27 14:27:59 by qifu
[QE(Pwsc ] 【求助】有些元素的赝势找不到 (5/1138) cuimingshan 2010-09-26 2010-09-27 13:31:50 by zxzj05
[MS] 【求助】求一集群版MS5.0的license (8/1096) newton3915 2010-09-25 2010-09-27 13:02:16 by xooper
[Abinit] 【求助】关于Abinit-GW方法 (5/1541) Newlife1982 2010-09-15 2010-09-27 10:05:02 by zxling
[MS] 【求助】有在fedora 13下跑materials studio的吗?    ( 1 2 ) (11/1564) shxincui518 2010-09-24 2010-09-27 09:02:09 by blueybz
[Siesta& ] 【求助】siesta求解 (2/542) maomao-666 2010-09-25 2010-09-27 08:49:38 by maomao-666
[Vasp&Me ] 【求助】单机四核并行效率怎么这么低?    ( 1 2 ) (11/2860) wang-lf09 2010-09-26 2010-09-27 07:50:36 by keda
[Siesta& ] 【求助】atk中布里渊区选点问题 (3/900) kaypu 2010-09-15 2010-09-27 07:43:06 by wring9005
[MS] 【求助】请问大家查晶体的数据从哪里查啊,还有如何设坐标 (7/1289) xiaoke_w 2010-09-26 2010-09-26 21:50:12 by guody
[Siesta& ] 【求助】atk中自定义电极 (3/549) kaypu 2010-09-25 2010-09-26 21:08:14 by kaypu
[MS] 【求助】castep计算稀磁半导体的磁性问题 (1/449) Janboma 2010-09-26 2010-09-26 20:51:34 by Janboma
[Siesta& ] 【求助】ATK中双电极模型电极与分子之间的距离设置。 (4/1691) luckyheizi 2010-09-01 2010-09-26 20:25:41 by wei.ji
[MS] 【求助】差分电荷密度图的问题 (4/2841) aylayl08 2009-10-30 2010-09-26 18:04:57 by cenwanglai
[MS] 【求助】如何通过坐标求与坐标轴所成角度! (2/404) liyiming9380 2010-09-26 2010-09-26 16:45:11 by fzx2008
[热点前沿 ] 【求助】请问C2H6S键长键角在哪里可以查到? (1/576) chiqiong 2010-09-26 2010-09-26 16:42:10 by fzx2008
[MS] 【分享】MS帮助文件翻译 (2/481) guolianshun 2010-09-26 2010-09-26 16:27:45 by xiaoke_w
[MS] 【求助】磁性与电性能的关系 (2/428) wholelife 2010-09-25 2010-09-26 16:22:37 by wholelife
[Wien2k& ] 【求助】Wien2k结构优化min_lapw报错,没有自动产生case.inM (0/483) wusongz 2010-09-26 2010-09-26 16:06:07 by wusongz
[QE(Pwsc ] 【求助】原子信息丢失 (0/706) sg18408926 2010-09-26 2010-09-26 15:58:12 by sg18408926
[MS] 【求助】CASTEP (2/911) liangping3881 2010-09-25 2010-09-26 15:23:47 by liangping3881
[Vasp&Me ] 【求助】现在的多核电脑与cluster有什么区别? (8/1067) vaspstudy 2010-09-23 2010-09-26 14:38:07 by wuli8
[MS] 【求助】计算mulliken电荷转移了0.38,但是应该是价态变化应该是+4变+3价。。。。 (4/1875) jdy19862002 2010-09-24 2010-09-26 13:28:45 by wuli8
[MS] 【求助】castep暂停后如何重启 (7/1660) shuo2008 2010-09-19 2010-09-26 13:27:32 by wuli8
[MS] 【求助】含有空位的晶胞优化后文件.car里的晶胞发生变化 (0/232) michael1883 2010-09-26 2010-09-26 12:07:51 by michael1883
[MS] 【分享】MS重要参数调控 (评阅+1) (2/1006) guolianshun 2010-09-26 2010-09-26 11:17:21 by ridge8888
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