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[热点] 小论文投稿 必上岸168 2025-12-14 刚刚
[Vasp&Me ] 【求助】计算能带的问题!    ( 1 2 ) (13/1214) gaofenglili 2010-03-08 2010-05-05 19:52:58 by luxia0210
[MS] 【求助】ms优化问题 (4/409) 06022065 2010-05-05 2010-05-05 16:12:31 by 06022065
[Vasp&Me ] 【求助】vasp 的安装    ( 1 2 ) (18/1821) qnsyhanjiu 2010-03-22 2010-05-05 14:06:25 by chensxxy
[Vasp&Me ] 【求助】vasp could not write to fd=5, errno = 32? (5/1099) vaspnew 2010-05-03 2010-05-05 12:35:41 by vaspnew
[Vasp&Me ] 【求助】Berry相计算 (2/455) nownok 2010-05-04 2010-05-05 12:32:20 by luxia0210
[Vasp&Me ] 【求助】vasp编译问题 (5/1674) wang-lf09 2010-05-02 2010-05-05 12:23:35 by luxia0210
[MS] 【求助】请问不能分析“Energy evolution”的原因。 (0/454) mafei028 2010-05-05 2010-05-05 10:45:39 by mafei028
[MS] 【求助】使用CASTEP做结构优化时一般能够收敛到多少步啊 (3/889) fly_zhanglei 2010-05-05 2010-05-05 09:52:21 by ym23
[MS] 【求助】氢氧化物晶体建模中遇到的问题 (2/407) haina722 2010-05-04 2010-05-05 09:47:32 by haina722
[其他] 【求助】富勒烯结构问题 (2/270) kaypu 2010-05-04 2010-05-05 07:34:39 by kaypu
[MS] 【求助】有关真空层 求助    ( 1 2 ) (17/2085) lxrui 2009-09-14 2010-05-04 22:43:46 by luxia0210
[MS] 【求助】帮忙翻译几句话 (4/431) liujie5631 2010-05-04 2010-05-04 22:37:16 by luxia0210
[Vasp&Me ] 【求助】差分电荷密度怎么分析 (2/1107) chuchu6816 2010-05-04 2010-05-04 21:34:16 by goldenfisher
[其他] 【求助】density (3/339) memgr 2010-05-04 2010-05-04 21:01:37 by memgr
[MS] 【求助】dmol3所需电脑配置    ( 1 2 ) (15/1337) sqheyu 2010-05-03 2010-05-04 18:54:01 by xiaohunhun
[MS] 【求助】关于弹性常数的计算! (1/1925) qifu 2010-05-03 2010-05-04 18:46:40 by yindeqiang
[Abinit] 【求助】请教断开的任务如何接着算 (7/884) casjxm 2010-05-02 2010-05-04 17:11:31 by fzx2008
[Abinit] [关贴]【求助】abinit 计算出现如此错误,不知其原因 (0/248) casjxm 2010-05-04 2010-05-04 16:52:08 by casjxm
[Vasp&Me ] 【求助】静态自洽计算电子收敛时力比较大 (3/1055) zhang668 2010-05-04 2010-05-04 14:34:56 by zhang668
[其他] 【讨论】第一性原理如何计算得到分子轨道的对称性?? (6/1248) ghfan 2009-09-24 2010-05-04 14:14:52 by guoguo3138
[Wien2k& ] 【求助】轨道问题 (1/527) defeat 2010-04-28 2010-05-04 14:09:47 by guoguo3138
[MS] 【求助】热导率 电导率 (1/526) newton3915 2010-05-04 2010-05-04 14:04:45 by xirainbow
[MS] 【求助】请教各位高手优化顺序问题!    ( 1 2 ) (10/1058) liang7035 2010-04-25 2010-05-04 13:49:58 by guoguo3138
[MS] 【求助】几何优化加束缚 (2/343) liangfh12 2010-05-04 2010-05-04 13:28:55 by guoguo3138
[其他] 【求助】问下第一原理类文章那个收稿最快阿 (7/675) beyondstar 2010-05-03 2010-05-04 10:46:26 by qnsyhanjiu
[MS] 【求助】剪切模量为负值? (3/2887) lchunmei001 2010-05-03 2010-05-04 10:07:58 by lchunmei001
[QE(Pwsc ] 【求助】pwscf LDAU and lspinorb (3/908) ads5ads5 2010-05-02 2010-05-04 10:04:53 by goldenfisher
[QE(Pwsc ] 【求助】请教projwfc输出文件的意义 (4/1175) identation 2010-05-01 2010-05-04 10:04:09 by goldenfisher
[MS] 【求助】关于Materials Studio软件如何配置电脑    ( 1 2 ) (19/6510) bzhshb 2009-08-24 2010-05-04 08:55:07 by liufengbao100
[Siesta& ] 【求助】格式转换 (1/371) fengshiquan 2010-04-29 2010-05-04 08:24:03 by xhsh
[MS] 【求助】集群,如何设置某个节点用多个CPU? (5/1197) viplaji006 2010-04-26 2010-05-04 00:18:15 by xiaohunhun
[Vasp&Me ] 【求助成功】charge-density read from file:unknown 是怎么回事呢? (3/4323) cenwanglai 2010-04-28 2010-05-04 00:00:16 by luxia0210
[MS] 【求助】用ms切表面时怎么设置表面垂直向量?默认值总也改不了 (1/982) ldp2004xy 2010-05-03 2010-05-03 23:58:43 by acridine
[Vasp&Me ] 【转帖】KPOINTS    ( 1 2 ) (11/1661) mingyan988 2010-05-01 2010-05-03 23:51:08 by luxia0210
[MS] 【求助】如何在MS中构建多层graphene?    ( 1 2 ) (13/1675) 子虚乌有5388 2009-09-04 2010-05-03 23:20:42 by Yolanda7
[MS] 【求助】MS晶体结构文件cif和cmf有什么区别啊 (0/412) lishourui111 2010-05-03 2010-05-03 20:12:36 by lishourui111
[MS] 【求助】Dmol3构型优化出现“problem due to bad condition of overlap maxtrix! stop (1/321) wang0912302 2010-05-03 2010-05-03 17:10:24 by wang0912302
[MS] 【求助】弹性常数 (3/907) lchunmei001 2010-05-01 2010-05-03 10:13:13 by ethu
[MS] 【求助】建立晶体模型的问题    ( 1 2 ) (13/1110) sd5623 2010-03-27 2010-05-03 09:30:35 by lishourui111
[MS] 【其他】MS5.0好脆弱啊,害我白忙了一天    ( 1 2 ) (19/1632) happyjwx 2010-03-22 2010-05-03 09:23:50 by happyjwx
[MS] 【求助】MS分子动力学加压力问题 (0/931) bbboymyh 2010-05-03 2010-05-03 09:22:52 by bbboymyh
[MS] 【求助】离子掺杂配位数问题 (0/877) 293596810 2010-05-02 2010-05-02 22:23:43 by 293596810
[其他] 【求助】赝势基组中的参数 (1/327) iacwj03 2010-04-21 2010-05-02 17:03:01 by iacwj03
[其他] 【其他】有没有关于第一原理的书? (4/581) chlfu 2010-05-01 2010-05-02 12:24:04 by chlfu
[MS] 【求助】castep与dmol3的选择问题 (8/2022) 宏hong 2010-04-30 2010-05-02 10:06:08 by 宏hong
[Vasp&Me ] 【求助】形成能的计算 (5/1007) ddang100 2010-04-17 2010-05-02 08:47:15 by cbFeng200881
[MS] 【其他】用LDA能计算空穴浓度吗? (评阅+1) (0/484) zhenfeili 2010-05-01 2010-05-01 23:22:51 by zhenfeili
[热点前沿 ] 【求助】声子谱的投影 (1/580) zdd2008 2010-05-01 2010-05-01 23:19:57 by citrine
[QE(Pwsc ] 【求助】单斜结构的对称性 (2/887) zhl2967 2010-04-30 2010-05-01 22:07:25 by enola
[MS] 【求助】各位大侠,谁那有有关铁的第一原理计算的资源 (1/257) 薛金祥 2010-04-30 2010-05-01 19:21:41 by wang0912302
[热点前沿 ] 【求助】现在有什么软件可以准确计算出晶体的能带能隙呢    ( 1 2 ) (14/2180) qiwei505 2010-04-26 2010-05-01 14:49:47 by stractor
[MS] 【求助】关于掺杂 (1/572) 293596810 2010-05-01 2010-05-01 11:37:20 by 293596810
[MS] 【求助】急求助!!卡片号为12的ICSD数据 (2/262) wholelife 2010-04-30 2010-05-01 11:23:34 by buaa_fc
[MS] 【求助】优化是成功还是失败了??? (5/465) liang7035 2010-04-30 2010-05-01 08:41:07 by liufengbao100
[其他] 【分享】单位转化 (2/277) citrine 2010-04-30 2010-05-01 07:50:41 by xirainbow
[Vasp&Me ] 【求助】差值电荷密度的物理意义 (6/1104) zxinxin 2010-04-29 2010-05-01 02:29:17 by wei.ji
[Vasp&Me ] 【求助】vasp编译时,报错:cannot find -lmkl_em64t    ( 1 2 ) (11/2545) xiaowandouer 2010-04-27 2010-04-30 23:04:29 by wangle_xq
[MS] 【求助】请教MS中有关Reflex的问题 (0/533) xingyun-- 2010-04-30 2010-04-30 20:43:48 by xingyun--
[Vasp&Me ] 【求助】VASP退出并出现以下错误提示 (5/1001) 含草 2010-04-29 2010-04-30 19:55:15 by 含草
[其他] 【求助】请问三氧化二铝的液体密度是多少呀? (0/1205) meimeinn 2010-04-30 2010-04-30 19:24:34 by meimeinn
[MS] 【求助】请教高手给我指点一下有关扩散问题~~ (5/522) zhongying111 2010-04-28 2010-04-30 16:58:38 by qasd
[其他] 【分享】有奖活动通知--请点击里面链接 (2/456) fegg7502 2010-04-02 2010-04-30 15:01:13 by fegg7502
[MS] 【求助】castep建立晶体结构时出现孤立的原子是怎么回事 (3/1068) xyzmuch 2010-04-30 2010-04-30 14:26:09 by ym23
[MS] 【求助】MS的一个很神奇但也很郁闷的小问题 (3/1101) 麒麟半仙 2010-04-30 2010-04-30 12:33:17 by zzy870720z
[MS] 【求助】MS弹性常数计算分析问题 (5/2315) QQQ9589 2010-04-27 2010-04-30 11:41:37 by QQQ9589
[其他] 【求助】请问用什么软件计算固体的发射光谱以及紫外可见吸收谱更准确? (1/469) mafei028 2010-04-30 2010-04-30 11:40:26 by qinyuan1598
[其他] 【求助】溶剂化输入 (0/210) nanjinger 2010-04-30 2010-04-30 09:59:37 by nanjinger
[MS] 【求助】castep中IR计算的极化率和介电常数关系? (3/2676) zhanping 2010-04-28 2010-04-30 09:42:29 by mafei028
[Vasp&Me ] 【求助】活化能计算 (4/2600) wsxrx 2010-04-01 2010-04-30 09:06:11 by wsxrx
[MS] 【求助】materials studio 递交作业大概10分钟后就出错,高人帮忙看看 (5/1221) qzhaosdu 2009-06-22 2010-04-30 08:42:35 by liufengbao100
【求助】Materials-studio 4.4 (Windows) (7/849) lijingnba 2009-06-17 2010-04-30 08:41:31 by liufengbao100
[MS] 【求助】Materials-Studio需要什么样的硬件支持才能运行 (9/2823) 肖海亭 2009-08-20 2010-04-30 08:39:27 by liufengbao100
[MS] 【求助】Materials studio自动关闭    ( 1 2 ) (11/2720) glory7328 2009-07-13 2010-04-30 08:37:33 by liufengbao100
[MS] 【原创】安装materials studio 4.4 for windows    ( 1 2 ) (评阅+1) (14/2811) minbad 2009-07-08 2010-04-30 08:27:02 by liufengbao100
[MS] 【其他】ms4.4 (5/689) kuner 2010-04-26 2010-04-30 00:22:13 by kuner
[MS] 【求助】castep中建立平面的问题 (1/768) ramble81 2010-04-29 2010-04-29 23:50:44 by acridine
[Vasp&Me ] 【求助】vasp编译问题 BLAS    ( 1 2 ) (16/2055) bird007 2010-04-18 2010-04-29 23:12:02 by chensxxy
[MS] [关贴]【求助】张永刚,韩雅芳,陈国良,郭建亭,万晓景,冯涤 《金属间化合物结构材料 》 (0/814) lchunmei001 2010-04-29 2010-04-29 22:32:48 by lchunmei001
[MS] 【求助】化学势怎么计算啊? (8/2875) pashanhu105 2010-04-26 2010-04-29 21:04:05 by awmc2008
[MS] 【求助】Geteway timeout 问题?? (4/736) liang7035 2010-04-28 2010-04-29 20:59:36 by awmc2008
[QE(Pwsc ] 【求助】为什么计算出的PDOS自旋向上态存在负值? (9/1580) identation 2010-04-28 2010-04-29 18:16:40 by goldenfisher
[MS] 【求助】MS中如何把2*2的结构变成1*1的结构 (3/547) a1597916 2010-04-29 2010-04-29 17:49:16 by acridine
[Vasp&Me ] 【求助】生成ban.dat时,出现错误 (4/942) gleerat 2010-04-29 2010-04-29 16:29:10 by gleerat
[MS] 【求助】关于建立超晶胞的问题 (2/2006) 霍萌 2010-04-29 2010-04-29 15:04:02 by zengxiangm
[Siesta& ] 【求助】如何将原子的布居分析和透射谱的移动联系起来啊 (4/612) 秋猫 2009-09-18 2010-04-29 14:44:02 by 秋猫
[其他] [关贴]【求助】Phys.Chem.Chem.Phys (1/408) wangrenni 2010-04-29 2010-04-29 13:21:05 by qinyuan1598
[热点前沿 ] 【求助】如今什么软件可以进行ppm量级掺杂晶体能带的计算? (1/311) qiwei505 2010-04-29 2010-04-29 11:13:52 by wuli8
[MS] 【求助】使用castep计算是遇见的问题 (2/447) 薛金祥 2010-04-28 2010-04-29 08:56:18 by carlaty
[MS] 【求助】请高手介绍几本材料计算基础的书 (1/549) 蓝色_123 2010-04-28 2010-04-29 08:54:44 by carlaty
[Vasp&Me ] 【求助】DFT-D (1/376) chuchu6816 2010-04-27 2010-04-29 00:05:01 by dancai1985
[MS] 【求助】Graphite Castep 结构优化为何层间距越算越大 (4/810) zqbeckham7 2010-04-28 2010-04-28 22:44:37 by zqbeckham7
[Vasp&Me ] 【求助】开启自旋轨道耦合后的PDOS问题 (0/543) ads5ads5 2010-04-27 2010-04-28 22:40:55 by ads5ads5
[MS] 【求助】MS中Anneal 构象搜索结果问题 (0/232) googo66 2010-04-28 2010-04-28 22:40:11 by googo66
[Vasp&Me ] 【求助成功】关于LORBIT的几个问题 (0/972) gleerat 2010-04-28 2010-04-28 22:38:50 by gleerat
[MS] 【求助】原子对的混合热 (0/175) iamkz 2010-04-28 2010-04-28 22:38:40 by iamkz
[MS] 【求助】从MS得出的CaFe2as2的原子坐标有问题。(已解决) (0/173) Prettyswan 2010-04-28 2010-04-28 22:37:46 by Prettyswan
[Vasp&Me ] 【求助】OUTCAR中的total charge! (2/1181) gaofenglili 2009-04-29 2010-04-28 20:22:05 by westmonster
[MS] 【求助】金属性 (4/826) 06022065 2010-04-28 2010-04-28 20:16:29 by 锐利的碎片
[Vasp&Me ] 【求助】原子间交换系数和居里温度的计算 (1/1592) luolijin 2010-04-27 2010-04-28 20:02:28 by meimeinn
[MS] 【求助】团簇的偶极矩 (2/274) 徐亮8090 2010-04-28 2010-04-28 19:37:51 by meimeinn
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