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    [热点] 售SCI-T0P文章,我:8O.5.5.1.O.54,科目齐全,可+急 cBGhfJFuNMca 2026-08-02 刚刚
    [MS] 【求助】为什么模拟过渡金属掺杂TiO2总是出错 6 (9/732) turbo_tan 2009-05-19 2009-05-23 12:06:27 by shenxianshifu
    【求助】用什么算红外和拉曼 (8/859) shaopeng6539 2009-05-20 2009-05-23 11:33:38 by first7782
    【求助】表面电子 3 (2/205) jinhongyan2009 2009-05-22 2009-05-23 10:33:00 by jinhongyan2009
    [Vasp&Me ] 【求助】cif文件用ms打开的怪现象~ (3/740) 405963512 2009-05-22 2009-05-23 08:06:49 by gavinliu7390
    [MS] 【求助】LDA+ U,U的设置 (2/452) 2008210014 2009-05-22 2009-05-23 05:40:55 by fuzp
    [MS] 【分享】一点经验:ms不支持中文目录    ( 1 2 ) (评阅+1) (10/582) wring9005 2009-05-19 2009-05-22 21:58:57 by 化学小工
    [MS] 【求助】关于能带图 (7/661) dongdong3881 2009-05-21 2009-05-22 21:01:32 by dongdong3881
    【求助】体与面的光学性质 1 (4/332) jinhongyan2009 2009-05-20 2009-05-22 20:20:22 by jinhongyan2009
    [Siesta& ] 【求助】ATK计算不收敛怎么办? (6/1109) xiekf1985 2009-05-18 2009-05-22 19:01:45 by hora0212
    【求助】有关半导体能带的计算 (3/582) hongxinglee 2009-05-21 2009-05-22 17:49:49 by greeeed
    [Abinit] 【求助】abinit 安装出错 (6/673) xh512 2009-05-19 2009-05-22 17:46:26 by xh512
    [MS] 【讨论】ms的discover等模块不属于第一性原理,不要在这里讨论了 (9/763) donkeypku 2009-05-20 2009-05-22 17:26:59 by chenaihua
    [MS] 【求助】MS Adsorption Locator 计算断电后,如何接着算? (0/191) pollyan 2009-05-22 2009-05-22 15:44:34 by pollyan
    [MS] 精华IMaterials Studio 4.2 纳米盘重新上传    ( 1 2 ) (68/11031) linxi1454 2008-06-01 2009-05-22 15:39:39 by qcz2002
    [MS] 【求助】如何得到hessian (0/151) shaopeng6539 2009-05-22 2009-05-22 14:34:24 by shaopeng6539
    [MS] 【求助】Discovery和Discover 的区别 (2/260) 点点儿 2009-05-22 2009-05-22 13:29:17 by Jasminer
    [MS] [关贴]【原创】第一性原理磁特性计算的硕士论文一篇 (金币≥10)(1/20) Gerald2370 2009-05-22 2009-05-22 13:14:23 by Gerald2370
    【求助】【求助】Castep计算Mulliken charge是否准确? (5/1320) cuijieccjj 2009-05-21 2009-05-22 13:07:42 by Gerald2370
    【求助】Cerius2和materials studio有什么关系? (1/708) 点点儿 2009-05-22 2009-05-22 11:07:45 by cenwanglai
    查看linux系统状态 (17/3505) csfn 2008-12-19 2009-05-22 10:59:58 by zhaohscas1976
    [MS] 【求助成功】(求助)ms 中关于optimize cell    ( 1 2 ) 3 (10/2286) 黄随便 2009-05-18 2009-05-22 10:56:00 by blueiker
    【求助】MS4.4 Job explorer 调不出来 (6/515) cenwanglai 2009-05-12 2009-05-22 10:11:50 by cenwanglai
    [Vasp&Me ] 【求助成功】DOS相加的fortran代码? (3/507) huangyc 2009-05-20 2009-05-22 10:08:08 by huangyc
    [Vasp&Me ] 【求助成功】一个VASP安装文件有多大? (8/1470) hedge 2009-05-20 2009-05-22 09:36:16 by y1ding
    【分享】Linux集群的安装与并行计算 (9/1623) ilovexiaomucun 2009-01-14 2009-05-22 07:36:12 by 77585218358
    [MS] 【求助】【求助】Material Studio 4.4的下载地址 (3/798) 甜豆豆 2009-05-08 2009-05-22 00:48:50 by firefox815
    【求助成功】MS中JOB文件夹里为什么没有JobID (9/878) 百合绘梦 2009-05-19 2009-05-22 00:32:28 by fuzp
    [MS] 【求助】分子动力学时候出了问题,心急如焚,谢谢各位帮忙看下! (1/230) lhs366 2009-05-21 2009-05-22 00:09:53 by saitou
    【求助】建造layer的时候,为什么有的层自动旋转 (2/268) freshgirl 2009-05-20 2009-05-21 23:55:23 by saitou
    [Wien2k& ] 【求助】w2web建立晶体结构,急急急!!!    ( 1 2 ) (10/743) Wanghui6383 2009-05-20 2009-05-21 23:09:01 by Wanghui6383
    [Wien2k& ] 【求助】重金求助--建立晶体结构图,急急急!    ( 1 2 3 ) (27/1076) Wanghui6383 2009-05-18 2009-05-21 23:06:29 by Wanghui6383
    [Vasp&Me ] 【求助】计算中遇到的关于态密度 (7/749) yuer7133 2009-05-21 2009-05-21 22:32:35 by wuchenwf
    [Vasp&Me ] 【求助】哪位虫友有遗传算法的USPEX程序? (3/740) pingguo802929 2009-05-06 2009-05-21 20:19:40 by xinqing98
    [Wien2k& ] 【求助】Fermi能级的问题 (4/927) 子虚乌有5388 2009-04-22 2009-05-21 17:51:45 by bearpow
    [MS] 【求助】请问如何设置计算反铁磁(AFM) (5/651) yulifto 2009-05-20 2009-05-21 17:42:20 by Gerald2370
    [MS] 【讨论】表面建模 10 (8/729) monowolf 2009-05-15 2009-05-21 17:41:10 by positron
    [Vasp&Me ] 【求助】请教计算缺陷材料的磁性时空穴间的的Magnetic coupling问题? (4/653) gaofenglili 2009-02-16 2009-05-21 17:24:43 by leoaqu
    [MS] [求助] castep -Interpolation (2/246) ustc 2008-07-05 2009-05-21 15:01:35 by freer007
    【求助】剪刀算符 (5/1184) cqgzc 2009-05-20 2009-05-21 12:56:33 by cqgzc
    【求助】[求助] CASTEP下的系统总能 (1/274) 好好学习772 2009-05-21 2009-05-21 12:56:18 by njuswj
    [MS] 【求助】有关能带图和态密度图 (9/965) hzy900211 2009-05-07 2009-05-21 11:48:48 by blueiker
    [Siesta& ] 【讨论】VNL windows计算配置问题 (1/212) yjr 2009-05-20 2009-05-21 10:44:48 by hora0212
    [Siesta& ] 【求助】SiO2应该选择怎样的电极 (1/192) freshgirl 2009-05-20 2009-05-21 10:27:03 by hora0212
    [MS] 【求助】【求助】建cell时总是提示 gateway timeout 是怎么回事? 1 (4/617) 466902981 2009-05-20 2009-05-21 10:19:10 by qasd
    [MS] 【求助】【求助】哪里能找到有关金团簇的中文资料 (0/135) goodman959 2009-05-21 2009-05-21 10:14:49 by goodman959
    [MS] 【求助】为什么CASTEP中2.xsd结构无法计算? 4 (2/186) ilyx8050 2009-05-20 2009-05-21 08:29:20 by ilyx8050
    [MS] 【求助】castep想在服务器下运行,大侠指导下,谢谢 (3/573) 2008210014 2009-05-20 2009-05-21 08:22:40 by hjlyyc
    [其他] 【讨论】讨论 (评阅-2) (2/117) weixp2008 2009-05-21 2009-05-21 07:30:53 by yulifto
    [MS] 【求助】ms单机网关问题!! (4/621) laohaoren2802 2009-05-20 2009-05-20 21:29:40 by laohaoren2802
    [其他] 【求助】如何计算自由能 (2/242) xwenlong 2009-05-20 2009-05-20 20:27:13 by sars518
    【求助】intel fortran 编译器linux下的安装问题标题【有效期至2009年05月23日】 (9/966) hbyi 2009-05-18 2009-05-20 20:17:54 by hbyi
    [MS] 【求助】Dmol3计算金属表面不收敛 (6/1090) xiaowandouer 2008-12-09 2009-05-20 17:16:42 by positron
    [Siesta& ] 【求助】新手求助:如何将已经优化好的 .xyz 导入到VNL (1/256) kuguawang 2009-05-20 2009-05-20 16:29:36 by sunray55
    [MS] 【求助】castep 结构优化不收敛 (4/1206) 2008210014 2009-05-19 2009-05-20 16:25:43 by yulifto
    [MS] 求助:材料光学性质分析 8 (3/448) knight-kill 2008-11-24 2009-05-20 15:58:07 by nassun
    [MS] 【求助】计算失败    ( 1 2 ) (13/1501) sunyukui 2009-05-17 2009-05-20 15:49:26 by yulifto
    [Vasp&Me ] 【求助】error running VASP parallel with mpich (1/187) jun.ren 2009-05-20 2009-05-20 15:49:17 by 木头龟
    [Siesta& ] [求助]哪位仁兄再给个linux下atk(带lic)的下载 (3/531) redhaier 2009-01-08 2009-05-20 13:54:19 by yjr
    [MS] 【讨论】请问谁对正版windows 2008系统激活过? (6/468) 466902981 2009-05-18 2009-05-20 13:33:31 by 466902981
    [Vasp&Me ] 【讨论】关于作图的重要性 (5/528) xinqing98 2009-05-19 2009-05-20 11:20:31 by cbFeng200881
    [Vasp&Me ] 【求助】VASP使用出错,问题请教    ( 1 2 ) (13/1949) marklau 2009-05-18 2009-05-20 09:52:32 by marklau
    [Siesta& ] 【求助】Si电极建好后,SiO2无法放入 (4/385) freshgirl 2009-05-19 2009-05-20 09:23:57 by freshgirl
    [Vasp&Me ] 【求助】增加收敛精度由bridge位变成hollow? (4/562) huangyc 2009-05-19 2009-05-20 09:14:11 by huangyc
    [MS] 【求助】【求助】表面分子解离吸附问题 (1/224) s638638 2009-05-14 2009-05-20 08:56:59 by s638638
    [MS] 【求助】坐标轴变换 (0/161) puchunying 2009-05-20 2009-05-20 08:50:26 by puchunying
    [MS] 【求助】ms4.1 (1/170) yueya9113 2009-05-19 2009-05-20 01:40:11 by saitou
    [MS] 【求助】界面之间为什么有真空层 (3/541) freshgirl 2009-05-19 2009-05-20 01:33:04 by saitou
    [Vasp&Me ] 【求助】请问表面能计算时slab如何建立的问题,急 (3/942) liumiao05 2009-05-13 2009-05-20 00:31:18 by liumiao05
    [Vasp&Me ] 【求助】VASP优化结构时未收敛结构不再变化 (3/345) sschobits 2009-05-15 2009-05-19 23:38:01 by wuchenwf
    [Vasp&Me ] 【求助】【求助】如何在VASP中求得力常数矩阵 (4/671) oytxtu 2009-05-08 2009-05-19 23:35:56 by wuchenwf
    [其他] 【求助】晶体结构对应的空间群--急!!! (9/1544) Wanghui6383 2009-05-16 2009-05-19 20:14:11 by Wanghui6383
    [MS] 【求助】固态氧分子的能量 (2/200) liuxiaocunde 2009-05-19 2009-05-19 19:01:15 by zxzj05
    [MS] 【求助】如何算固溶相得形成能 8 (8/1101) xwenlong 2009-05-18 2009-05-19 19:00:33 by zxzj05
    [MS] 【讨论】请问:做动力学平衡的标准是什么? 3 (2/181) 466902981 2009-05-19 2009-05-19 19:00:12 by qasd
    [MS] 【放弃求助】怎么能在VISTA系统下使用GULP Tools (2/250) wdxyjh 2008-11-15 2009-05-19 18:59:54 by zxzj05
    [MS] 【求助】10金币求 Co2B Fe2B AlP的晶体结构参数! (8/928) longmei_cn 2009-05-17 2009-05-19 18:59:33 by zxzj05
    [其他] 【求助】食品科学专业博士调剂求助? (3/435) lingwen 2009-05-17 2009-05-19 18:58:58 by zxzj05
    [MS] 【求助】关于discover-setup (1/114) shaopeng6539 2009-05-19 2009-05-19 18:51:21 by qasd
    [MS] 【求助】如何生成tbl文件问题 (3/463) shaopeng6539 2009-05-18 2009-05-19 18:46:22 by qasd
    [MS] 【求助】请教下面的哪个指的是体系的总能 (4/484) flyfly20069888 2009-05-17 2009-05-19 17:27:42 by s638638
    [Siesta& ] 【求助】tetr是用来干什么的 (0/123) Huanhuan5360 2009-05-19 2009-05-19 16:52:41 by Huanhuan5360
    [Wien2k& ] 【求助】博士或者硕士论文一篇,急急急! (8/795) Wanghui6383 2009-04-20 2009-05-19 15:52:35 by Wanghui6383
    [MS] 【求助】MS4.4 License 过期如何处理?    ( 1 2 ) 3 (11/1064) jiaozy 2009-05-14 2009-05-19 15:46:46 by hjlyyc
    【求助】知道点群,不知道原子位置,怎能建模 (6/537) dalongmao 2009-05-18 2009-05-19 14:35:35 by Gerald2370
    【求助】MS4.4安装问题请教(已经解决,非常感谢网上的朋友们) (7/1050) henry2651 2009-04-13 2009-05-19 14:29:29 by Gerald2370
    [Vasp&Me ] 【求助】vasp编译问题,急!    ( 1 2 ) (12/1431) 405963512 2009-05-15 2009-05-19 14:19:01 by 405963512
    [Siesta& ] 【求助】如何挑选电极材料 (3/354) freshgirl 2009-05-19 2009-05-19 13:25:31 by wring9005
    【求助】ms4.1 (3/310) yueya9113 2009-05-18 2009-05-19 12:46:33 by qasd
    [MS] 【求助】【求助】Discovery (5/591) jieweiwei 2009-05-17 2009-05-19 10:09:40 by freer007
    [MS] 【讨论】均方位移的计算 (评阅+2) (7/3388) jieweiwei 2009-05-16 2009-05-19 09:42:03 by jieweiwei
    [MS] 【求助】怎么用 bsub ./SubDmol3 提交计算 (0/185) lovemoon 2009-05-19 2009-05-19 09:41:54 by lovemoon
    [MS] 【求助】远程控制不能进行计算 (9/688) ccwhhs 2009-05-16 2009-05-19 09:41:25 by hdh912
    [MS] 【求助】forcite中的构型优化后的能量问题 (2/310) 小~可 2008-11-21 2009-05-19 07:52:14 by zw671588
    [Vasp&Me ] 【求助】编译通不过!    ( 1 2 ) (10/654) 405963512 2009-05-18 2009-05-19 07:43:01 by veryman
    [其他] 【求助】关于高斯 (1/147) weixp2008 2009-05-18 2009-05-18 23:59:51 by yzcluster
    【求助】用castep进行能带计算,布里渊区的高对称点应该怎么设?    ( 1 2 ) (15/2501) shiweimei 2008-08-27 2009-05-18 22:34:45 by wuli8
    [QE(Pwsc ] 【求助】pwscf计算中总不收敛·········    ( 1 2 ) (10/1325) baoer3808 2009-04-17 2009-05-18 22:07:24 by idoldog
    [QE(Pwsc ] [求助]请教各位关于pwscf安装问题 (7/548) cheapskate 2009-03-04 2009-05-18 22:06:04 by idoldog
    [QE(Pwsc ] 【求助】K点的权重 (7/2026) xwyan 2009-04-01 2009-05-18 22:01:01 by idoldog
    [QE(Pwsc ] 【求助】scf计算中的每一步iteration的内部过程怎样进行的? (2/257) xwyan 2009-05-14 2009-05-18 21:58:28 by idoldog
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