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[热点] 面上项目没有好文章就没希望了吗？ 1234567wang 2026-06-10 刚刚
[其他] 【求助成功】啥时候设置smearing选项？ (2/499) lzl8181 2010-12-18 2011-04-10 09:49:36 by lzl8181
[MS] 【求助】Imma相的建模与收敛测试问题 (3/549) susie8642 2011-04-09 2011-04-10 08:37:33 by susie8642
[其他] 【求助】关于做PDOS时orbitals选择 (8/780) gmy1990 2011-04-07 2011-04-09 23:27:47 by phys
[Vasp&Me ] 【求助】计算Si，ZnO这类半导体时，ISMEAR=-5。为何无论SIGMA取什么值，entropy均为零 (4/1319) tider 2011-04-09 2011-04-09 22:34:02 by tider
[MS] 【求助】Licensing Error ! MS5.0 (6/1445) 贺仪 2011-03-08 2011-04-09 21:54:10 by ellsaking
[Vasp&Me ] [关贴]【求助】解释一下 E-fermi : 3.0197 XC(G=0): -11.1480 alpha+bet :-12.63 (2/8955) yq2240711 2011-04-09 2011-04-09 21:18:16 by bingmou
[Vasp&Me ] 【求助】对称性对结构优化的影响 (3/1078) byin 2011-04-09 2011-04-09 21:15:10 by bingmou
[Vasp&Me ] 【求助】VASP优化时怎么出现这样的错误提示 (9/2175) ustbwgs 2010-12-17 2011-04-09 21:03:04 by wujiandongde
[Vasp&Me ] [关贴]【求助】vasp错误记录 (评阅-2) (1/737) yangprc 2011-04-09 2011-04-09 19:32:46 by snail594
[其他] 【求助】用高斯算PL的方法也行啊 (0/222) seaman8373 2011-02-28 2011-04-09 19:24:11 by seaman8373
[MS] 【求助】感觉MS就是把各个软件包组装起来    ( 1 2 3 4 ) (30/1872) byin 2010-06-13 2011-04-09 18:35:03 by 风间的记忆
[MS] [关贴]【求助】原子间相互作用能！ (2/330) liang7035 2010-12-23 2011-04-09 16:56:05 by mittoefl
[MS] 【分享】Vacuum (真空)说明分享 (评阅+2) (3/608) guolianshun 2010-09-26 2011-04-09 16:24:09 by susie8642
[Vasp&Me ] 【求助】新手求助！运行完vasp之后poscar文件没有重写 (4/1333) lele0202 2009-05-25 2011-04-09 13:30:42 by youzhizhe
[MS] 【求助】如何在MS中将氢分子加在Mg表面上？ (5/1264) liancsh 2011-04-08 2011-04-09 11:26:32 by houfeifan
[Vasp&Me ] 【求助】VASP计算 (3/834) qnsyhanjiu 2010-05-20 2011-04-09 11:10:26 by tider
[Vasp&Me ] 【求助】VASP进行优化的时候的按什么顺序来优化？ (3/978) hzn1106 2010-05-07 2011-04-09 11:03:07 by tider
[MS] 【求助】为何两种结构计算出来的结果不一样？ (3/503) chzhmei 2011-04-08 2011-04-09 10:40:22 by chzhmei
[Vasp&Me ] 【求助】vasp 的iINCAR设置 (2/339) wangla 2011-04-08 2011-04-09 10:09:51 by tider
[Abinit] 【求助】请问abinit能否计算超导体费米面 (0/210) tanxingyi2 2011-04-09 2011-04-09 10:08:31 by tanxingyi2
[MS] 【求助】求第一性原理，密度泛函等相关学习资料 (3/696) luoluoasdf 2011-04-07 2011-04-08 21:47:04 by youzhizhe
[MS] 【求助】请问PBE和PW91有何区别 (7/4949) crystalgirl1 2011-04-01 2011-04-08 20:48:36 by souledge
[Vasp&Me ] 【求助】请教 在vasp中进行DFT计算时 分子诱导产生的偶极的作用范围是多少 (0/461) stewart1922 2011-04-08 2011-04-08 20:44:05 by stewart1922
[QE(Pwsc ] 【求助成功】这样的relax结果对么? (6/883) feierxide 2011-04-08 2011-04-08 20:36:29 by souledge
[Vasp&Me ] 【求助】如何画能带图 (0/2202) wangla 2011-04-08 2011-04-08 20:19:09 by wangla
[MS] 【求助】计算下PbSe的导带价带位置，用那个板块啊？ (8/763) guolianshun 2011-04-07 2011-04-08 20:00:06 by guolianshun
[MS] 【求助】这种优化结果收敛了吗？ (5/917) stonezhoujun 2011-03-08 2011-04-08 19:16:14 by dlthl
[MS] 【求助成功】这怎么就收敛了呢？    ( 1 2 ) (10/1573) lzl8181 2010-11-02 2011-04-08 19:14:37 by dlthl
[Vasp&Me ] 【求助】有人用VASP5.2计算过声子谱吗？ (8/1647) zhang668 2011-04-07 2011-04-08 17:13:32 by zhang668
[Vasp&Me ] 【求助】初始磁距的设置 (0/365) wangla 2011-04-08 2011-04-08 17:11:32 by wangla
[MS] 【求助】Dmol3结构优化后计算能量时出现的问答题 (3/846) chenkejuan 2011-04-08 2011-04-08 16:58:11 by Andyzd
[MS] 【求助】哪位仁兄有castep做磁性计算的资料 (1/379) btvipvip 2009-11-22 2011-04-08 16:57:59 by luobenhua
[其他] 【求助】磁性计算软件 (5/1066) 拓海1627 2011-03-27 2011-04-08 16:53:04 by luobenhua
[Vasp&Me ] 【求助】怎么画能带图 (0/422) wangla 2011-04-08 2011-04-08 16:52:04 by wangla
[其他] 【求助】yni2b2c 各个原子的参数谁知道呢 (4/375) wuyan070987 2011-04-08 2011-04-08 16:47:28 by wuyan070987
[MS] 【求助】如何用castep计算某一能量区间内的电荷密度 (评阅-1) (4/1083) hiyangyue 2011-04-07 2011-04-08 16:38:55 by hiyangyue
[MS] 【求助成功】关于mpi的问题 求助成功 (2/415) ahu1221 2011-04-07 2011-04-08 16:10:48 by ahu1221
[MS] 【求助】分子动力学 弛豫 某结构 (0/999) tc1788 2011-04-08 2011-04-08 16:10:28 by tc1788
[Vasp&Me ] 【求助】求教计算下PbSe的导带价带位置，用那个板块啊？谢谢指教啊？ (5/641) guolianshun 2011-04-07 2011-04-08 16:07:04 by guolianshun
[MS] 【求助】MS计算能带出错 (2/673) 小小中 2011-04-07 2011-04-08 15:23:53 by 火柴天堂7909
[Siesta& ] 【求助】ATOM 做势有问题， 请大家帮忙 (3/895) provels 2011-03-15 2011-04-08 15:10:59 by ifmc1234
[其他] 【求助成功】由ICSD直接导入MS的方法    ( 1 2 ) (14/1962) 蜀中山鹰 2011-03-16 2011-04-08 14:33:33 by xk6891
[Vasp&Me ] 【求助】电荷密度图分析 (金币≥10)(15/426) mingyan988 2010-11-26 2011-04-08 14:24:20 by enola
[MS] 【求助】castep中的Optical Permittivity和DC Permittivity (3/1191) spring5908 2010-05-17 2011-04-08 14:21:17 by spring5908
[Vasp&Me ] 【求助】pdos高斯展开作图 (4/1079) 江山2010 2011-04-08 2011-04-08 14:11:17 by gmy1990
[Vasp&Me ] 【求助】RWIGS和ISMEAR做态密度如何设 (7/1670) ustbwgs 2011-04-06 2011-04-08 13:46:00 by dwma
[其他] 发金币了 (28/1240) qnsyhanjiu 2010-11-04 2011-04-08 13:44:15 by sunyang1988
[Vasp&Me ] 【求助】有关相图 (1/398) wanglei200 2011-04-01 2011-04-08 11:27:45 by fengshiquan
[Vasp&Me ] [关贴]【其他】哦，这样啊 (0/126) Gina88 2011-04-08 2011-04-08 10:05:45 by Gina88
[其他] 【求助】分子静力学软件 (0/663) zxling 2011-04-08 2011-04-08 10:01:30 by zxling
[其他] [关贴]【求助】求一篇文献 谢谢 (0/462) juty136 2011-04-08 2011-04-08 09:47:35 by juty136
[MS] 【求助】建模 (0/252) 朱雪婷 2011-04-08 2011-04-08 08:45:42 by 朱雪婷
[MS] 【求助】dmol算计算结果，请大家看下讨论讨论。 (6/575) guolianshun 2011-04-02 2011-04-08 08:16:36 by guolianshun
[MS] 【求助】计算IR很长时间路径不动 (0/151) yaoyinhua 2011-04-08 2011-04-08 08:14:11 by yaoyinhua
[MS] 【求助】模型优化能量上升的问题 (3/543) ysdxkangjie 2011-04-07 2011-04-08 07:41:49 by ysdxkangjie
[其他] 【求助】请教一个关于交换-相关效应的问题 (2/548) zmrright 2011-03-23 2011-04-07 21:49:42 by zmrright
[其他] 【求助】二氧化钛的第一性原理 (1/555) zhangliya 2011-04-07 2011-04-07 21:13:04 by stractor
[MS] 【求助】弱弱的问下：能否用MS模拟金属和金属氧化物的置换反应呢？ (1/206) s102991 2011-03-29 2011-04-07 20:59:08 by s102991
[MS] 【求助】CASTEP几何优化 能量 (6/2043) dlthl 2011-03-06 2011-04-07 20:30:40 by hecking
[Vasp&Me ] 【求助】求 defvector.f 小程序 (0/660) wujuying 2011-04-07 2011-04-07 20:07:50 by wujuying
[Abinit] 【分享】6.6.2出来了，同时带windows版 (评阅+1) (2/452) huangye2001 2011-04-07 2011-04-07 14:31:42 by fzx2008
[MS] 【求助】castep如何计算某一能量范围内的电荷密度图 (0/223) hiyangyue 2011-04-07 2011-04-07 13:47:53 by hiyangyue
[MS] 【求助】TiO2的红外计算 (6/681) zzjzjnb 2010-04-28 2011-04-07 11:40:14 by yaoyinhua
[MS] 【求助】请教！！！各位高手希望能解决小弟的麻烦！！！！ (4/644) superfcc 2010-10-27 2011-04-07 11:18:32 by franch
[Vasp&Me ] 【求助】VASP 计算磁学性质时出现错误 (3/1497) 学员GfVvwa 2011-03-16 2011-04-07 09:36:32 by 贺仪
[MS] 【求助】建模问题 (6/747) 朱雪婷 2011-04-06 2011-04-07 08:31:04 by 朱雪婷
[Vasp&Me ] 【求助成功】DFT+U 大体系relax 问题 (4/715) leoaqu 2011-03-16 2011-04-07 01:21:32 by leoaqu
[MS] 【求助】IR spectrum分析 (9/2503) B.C.Wang 2009-09-17 2011-04-06 22:18:37 by yaoyinhua
[MS] 【求助】大家计算IR and Raman spectra 一般在什么样的设置下需要多久时间？ (1/439) Excaliburn 2011-03-07 2011-04-06 22:14:21 by yaoyinhua
[MS] 【求助】关于DMol3 收敛阈值 (4/2030) guohui_Hao 2011-03-09 2011-04-06 22:13:10 by yaoyinhua
[MS] 【求助】CASTEP计算IR问题 (0/317) yaoyinhua 2011-04-06 2011-04-06 21:23:40 by yaoyinhua
[Vasp&Me ] 【求助】新手求：力学性质或者弹性常数的计算实例 (0/365) dyc_2008 2011-04-06 2011-04-06 20:36:18 by dyc_2008
[Vasp&Me ] 【求助完毕】VASP5.2费米能级 (10/2983) Gina88 2011-04-03 2011-04-06 19:38:57 by 贺仪
[Vasp&Me ] 【求助】WARING:Sub-Space-Matrix is not hermitian (1/543) dyc_2008 2011-04-05 2011-04-06 18:43:25 by hakuna
[Siesta& ] 【求助】siesta 作结构优化，出现小问题。 (0/379) qiqi2926 2011-04-06 2011-04-06 16:22:32 by qiqi2926
[Vasp&Me ] 【求助】警告：您的能带数太少. (2/284) dyc_2008 2011-04-05 2011-04-06 16:07:07 by goldenfisher
[MS] 【求助】请问CASTEP中IR是计算材料的红外光谱吗 (2/1841) yaoyinhua 2011-04-05 2011-04-06 15:28:37 by yaoyinhua
[MS] 【求助】MS5.5队列问题 (7/857) sikasun 2011-04-01 2011-04-06 15:17:50 by sikasun
[MS] 【求助】castep怎么计算完了，显示计算数据下载失败呀？我就在自己电脑上算的，谢谢 (1/718) huangye2001 2011-04-06 2011-04-06 13:34:00 by zzy870720z
[Abinit] 【求助】Abinit 网站上不去了 (1/379) haiw201 2011-04-06 2011-04-06 13:31:58 by zzy870720z
[Vasp&Me ] 【求助完毕】气相自由O2的振动波数文献值1600，我的只有1100。 (9/1483) cenwanglai 2011-03-30 2011-04-06 13:09:01 by cenwanglai
[MS] 【求助】在计算得到吸收图时为何横坐标是频率的单位，而不是波长的单位呢？比如多少纳 (2/369) liuy1235 2011-04-05 2011-04-06 11:23:19 by liuy1235
[Siesta& ] 【求助】有人用siesta做stm模拟吗？？ (4/775) smartly 2010-08-17 2011-04-06 11:09:55 by fengshiquan
[Siesta& ] 【求助】siesta的Vibra，计算的结果用xcrysden作图 (2/405) smartly 2010-08-30 2011-04-06 11:03:44 by fengshiquan
[Siesta& ] 【求助】不同版本的siesta优化结构，定性问题是一致的吗？ (2/483) smartly 2010-09-16 2011-04-06 10:55:46 by fengshiquan
[MS] 【求助】castep收敛性测试与geo-optimiz的区别 (0/503) susie8642 2011-04-06 2011-04-06 10:52:36 by susie8642
[MS] 【求助】这句话的意思 (2/312) wunianleng 2011-03-31 2011-04-06 10:33:21 by luobenhua
[Siesta& ] 【求助】请问用siesta算输运怎么建模啊 我是搞石墨烯 (7/1738) zhangzhaojin 2010-09-16 2011-04-06 10:28:12 by fengshiquan
[Siesta& ] 【求助】如何算adsorption energy ? (5/1688) smartly 2010-07-25 2011-04-06 10:20:35 by fengshiquan
[MS] 【求助】表面原子扩散 (4/1627) w2056275 2011-03-14 2011-04-06 09:36:04 by ellsaking
[MS] 【求助】internal error是什么原因 (2/272) chenkejuan 2011-03-30 2011-04-06 08:30:49 by zzy870720z
[Siesta& ] 【求助】关于用ATK计算透射光谱 (7/1364) qnsyhanjiu 2011-03-24 2011-04-06 08:27:44 by qnsyhanjiu
[MS] 【求助】Error: Parameter "^M" not found in current command tree path. (1/294) chenxiankai 2011-04-05 2011-04-06 00:17:59 by zzy870720z
[MS] 【求助】关于MS#2和#3的错误问题 (3/1109) ahu1221 2011-04-03 2011-04-06 00:09:35 by zzy870720z
[MS] 【求助】CASTEP突然歇停的奇怪现象 (5/1617) dkjiaoyang 2011-04-03 2011-04-05 23:40:46 by dkjiaoyang
[Vasp&Me ] 【求助】求助vasp5.2.11源码 (0/540) zhxd1028 2011-04-05 2011-04-05 23:17:26 by zhxd1028
[Siesta& ] 【求助】ATK自洽问题（急求） (3/640) qnsyhanjiu 2011-03-25 2011-04-05 21:46:40 by franch
[Siesta& ] 【求助】我在用ATK做自洽计算的时候，出现如下的错误： (3/1046) qnsyhanjiu 2011-03-21 2011-04-05 20:31:33 by franch
[MS] 【求助】非常简单的调不出单晶体晶胞问题 (1/427) iceaiai 2011-03-14 2011-04-05 20:04:58 by franch
[MS] 【求助】castep计算成功，但提示有warnings (3/692) xmc8362 2010-08-02 2011-04-05 19:00:09 by 尹珺加油
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