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[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 2026-11-03 刚刚
[MS] [关贴]【求助】求助!关于西安交大分子模拟论坛. (0/330) leisy 2010-05-07 2010-05-07 09:28:06 by leisy
[Vasp&Me ] [关贴]【求助】想学习vasp,求vasp 4.6安装文件 (0/294) 信任开花 2010-05-07 2010-05-07 09:25:00 by 信任开花
[其他] 【求助】合金表面建立 (2/383) 278036903 2010-05-06 2010-05-07 09:19:49 by 278036903
[MS] 【求助】光学计算时换Norm-conserving pseudopotentials出错 (1/787) xmc8362 2010-05-06 2010-05-07 09:17:27 by xmc8362
[QE(Pwsc ] 【求助】pwscf计算中出现的问题 (2/853) zhl2967 2010-05-06 2010-05-07 08:40:31 by goldenfisher
[MS] 【求助】linux下安装MS软件不成功 (9/3395) canbill 2009-06-04 2010-05-06 21:08:49 by wzh上善若水
[QE(Pwsc ] 【求助】单斜结构的对称性 (0/1146) zhl2967 2010-05-06 2010-05-06 20:52:35 by zhl2967
[Vasp&Me ] 【求助】GW计算出错的问题 (1/408) lxbyf 2010-05-04 2010-05-06 19:43:52 by valenhou001
[Vasp&Me ] 【求助】vasp磁性计算问题 (8/3068) hechun_2227865 2010-04-30 2010-05-06 19:39:05 by valenhou001
[Siesta& ] 【求助】effective potential 和electrostatic difference potential分别算什么的啊? (1/1176) panjinbo87 2010-04-14 2010-05-06 19:20:07 by valenhou001
[QE(Pwsc ] 【求助】请教nelup和neldw怎么设定呢? (1/330) identation 2010-03-31 2010-05-06 19:13:07 by valenhou001
[QE(Pwsc ] 【求助】布里渊区形状及特殊k点 (5/1632) zhl2967 2010-03-12 2010-05-06 19:00:57 by valenhou001
[QE(Pwsc ] 【分享】The Name of ESPRESSO (2/1162) xirainbow 2010-05-05 2010-05-06 18:58:25 by valenhou001
[MS] 【求助】没考虑自旋时半金属的能带怎么分析啊 (1/651) azxure 2010-05-06 2010-05-06 18:50:45 by valenhou001
[Abinit] 【求助】关于吸附某中体系后电子转移了多少 (3/1235) 李艳慧 2010-04-27 2010-05-06 18:47:09 by valenhou001
[Vasp&Me ] 【求助】问题探讨硼是否能跟碲化合形成化合物 (2/366) 2008911 2010-05-05 2010-05-06 18:43:45 by valenhou001
[MS] 【求助】优化一个包含100个金属原子的团簇用什么软件比较好 (3/1107) tiantian2921 2010-05-06 2010-05-06 16:31:11 by ustc
[Siesta& ] 【求助】用siesta算ZnO的问题 (4/766) huangshp 2010-05-06 2010-05-06 13:10:36 by huangshp
[其他] 【求助】准备配一个台式服务器,大家能给个建议啊    ( 1 2 3 ) (22/2217) yzcluster 2010-05-01 2010-05-06 12:34:29 by y.q.liu
[MS] 【求助】高分子链结构模拟及能量最小化问题 (2/776) lifenliu 2010-05-06 2010-05-06 12:00:46 by 542467785
[MS] 【求助】在MS里面建立结构 (0/413) rdw00 2010-05-06 2010-05-06 11:06:27 by rdw00
[MS] 【求助】CASTEP DMOL3能得到波函数么? (2/898) 布布狗 2010-05-04 2010-05-06 10:55:04 by 布布狗
[QE(Pwsc ] 【讨论】可否用超软赝势计算红外光谱    ( 1 2 ) (11/2292) identation 2010-05-01 2010-05-06 10:51:41 by xirainbow
[Vasp&Me ] 【求助成功】为什么我的CeO2晶格常数测试结果是5.35呢?    ( 1 2 ) (10/1935) cenwanglai 2010-05-04 2010-05-06 10:50:57 by zzy1123
[MS] 【求助】Ms中,苯的加氢问题 (7/2396) freeradish 2010-05-05 2010-05-06 10:45:01 by qzhaosdu
[MS] 【求助】sorption 能否计算空晶胞吸附h2 (0/199) tandz 2010-05-06 2010-05-06 09:46:06 by tandz
[Abinit] 【求助】ABINIT中是否可以用GW算结合能? (9/1589) zxling 2010-04-28 2010-05-06 09:23:58 by zxling
[MS] 【求助】紧急求助几何优化后变形 (7/2046) nica 2010-04-28 2010-05-06 00:09:07 by crystalgirl1
[MS] 【求助】摻杂问题    ( 1 2 ) (13/2235) crystalgirl1 2010-04-29 2010-05-06 00:03:15 by crystalgirl1
[MS] 【求助】DMOL3优化问题 (2/871) li19860206 2010-05-05 2010-05-05 21:46:29 by zhangfan2192
[MS] 【求助】Morphology 为什么运行选项是空白啊~ (1/295) 睡觉的猫 2010-05-03 2010-05-05 21:06:29 by 睡觉的猫
[Vasp&Me ] 【求助】计算能带的问题!    ( 1 2 ) (13/1539) gaofenglili 2010-03-08 2010-05-05 19:52:58 by luxia0210
[MS] 【求助】ms优化问题 (4/607) 06022065 2010-05-05 2010-05-05 16:12:31 by 06022065
[Vasp&Me ] 【求助】vasp 的安装    ( 1 2 ) (18/2526) 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? (5/1582) vaspnew 2010-05-03 2010-05-05 12:35:41 by vaspnew
[Vasp&Me ] 【求助】Berry相计算 (2/558) nownok 2010-05-04 2010-05-05 12:32:20 by luxia0210
[Vasp&Me ] 【求助】vasp编译问题 (5/2210) 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。 (0/510) 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 (3/1163) 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 (2/524) haina722 2010-05-04 2010-05-05 09:47:32 by haina722
[其他] 【求助】富勒烯结构问题 (2/405) kaypu 2010-05-04 2010-05-05 07:34:39 by kaypu
[MS] 【求助】有关真空层 求助    ( 1 2 ) (17/2524) lxrui 2009-09-14 2010-05-04 22:43:46 by luxia0210
[MS] 【求助】帮忙翻译几句话 (4/663) 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 (2/1363) chuchu6816 2010-05-04 2010-05-04 21:34:16 by goldenfisher
[其他] 【求助】density (3/549) memgr 2010-05-04 2010-05-04 21:01:37 by memgr
[MS] 【求助】dmol3所需电脑配置    ( 1 2 ) (15/1774) sqheyu 2010-05-03 2010-05-04 18:54:01 by xiaohunhun
[MS] 【求助】关于弹性常数的计算! (1/2015) 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 (7/1209) 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 (0/308) 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 (3/1652) 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?? (6/1686) ghfan 2009-09-24 2010-05-04 14:14:52 by guoguo3138
[Wien2k& ] 【求助】轨道问题 (1/631) defeat 2010-04-28 2010-05-04 14:09:47 by guoguo3138
[MS] 【求助】热导率 电导率 (1/607) 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 ) (10/1709) liang7035 2010-04-25 2010-05-04 13:49:58 by guoguo3138
[MS] 【求助】几何优化加束缚 (2/478) 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 (7/1036) beyondstar 2010-05-03 2010-05-04 10:46:26 by qnsyhanjiu
[MS] 【求助】剪切模量为负值? (3/3490) lchunmei001 2010-05-03 2010-05-04 10:07:58 by lchunmei001
[QE(Pwsc ] 【求助】pwscf LDAU and lspinorb (3/1060) 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 (4/1468) 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 ) (19/7705) bzhshb 2009-08-24 2010-05-04 08:55:07 by liufengbao100
[Siesta& ] 【求助】格式转换 (1/498) 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? (5/1692) 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? (3/4915) 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 (1/1120) ldp2004xy 2010-05-03 2010-05-03 23:58:43 by acridine
[Vasp&Me ] 【转帖】KPOINTS    ( 1 2 ) (11/2396) 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 ) (13/2311) 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 (0/467) 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 (1/485) wang0912302 2010-05-03 2010-05-03 17:10:24 by wang0912302
[MS] 【求助】弹性常数 (3/1248) 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 ) (13/1518) 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 ) (19/2189) 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 (0/1060) bbboymyh 2010-05-03 2010-05-03 09:22:52 by bbboymyh
[MS] 【求助】离子掺杂配位数问题 (0/982) 293596810 2010-05-02 2010-05-02 22:23:43 by 293596810
[其他] 【求助】赝势基组中的参数 (1/395) 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? (4/775) chlfu 2010-05-01 2010-05-02 12:24:04 by chlfu
[MS] 【求助】castep与dmol3的选择问题 (8/2942) 宏hong 2010-04-30 2010-05-02 10:06:08 by 宏hong
[Vasp&Me ] 【求助】形成能的计算 (5/1367) 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) (0/529) zhenfeili 2010-05-01 2010-05-01 23:22:51 by zhenfeili
[热点前沿 ] 【求助】声子谱的投影 (1/687) zdd2008 2010-05-01 2010-05-01 23:19:57 by citrine
[QE(Pwsc ] 【求助】单斜结构的对称性 (2/1034) 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 (1/335) 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 ) (14/2881) qiwei505 2010-04-26 2010-05-01 14:49:47 by stractor
[MS] 【求助】关于掺杂 (1/693) 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 (2/391) 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??? (5/699) liang7035 2010-04-30 2010-05-01 08:41:07 by liufengbao100
[其他] 【分享】单位转化 (2/420) 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 (6/1498) 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 ) (11/3390) 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 (0/584) 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 (5/1453) 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? (0/1322) 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~~ (5/750) 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 (2/556) 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 (3/1421) 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 (3/1562) 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 (5/2941) 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? (1/572) mafei028 2010-04-30 2010-04-30 11:40:26 by qinyuan1598
[其他] 【求助】溶剂化输入 (0/264) 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? (3/3001) zhanping 2010-04-28 2010-04-30 09:42:29 by mafei028
[Vasp&Me ] 【求助】活化能计算 (4/2878) wsxrx 2010-04-01 2010-04-30 09:06:11 by wsxrx
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