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[热点] 国自科送审了吗 海生 2026-05-12 刚刚
[MS] 【求助】能带及光学性质使用方法 (5/2251) luobenhua 2010-09-12 2013-03-06 13:20:36 by k_now
[MS] 用第一性原理计算自旋态密度 (7/1494) mengchouchou 2011-12-05 2013-03-06 11:37:29 by 磊俊陈
[MS] 原子位置。。。 (5/630) npuouwen 2013-03-04 2013-03-05 21:56:17 by zal7891
[MS] BiOCl的那个面最稳定?能带最低? (2/408) baosa09 2013-03-04 2013-03-05 19:39:17 by baosa09
[热点前沿 ] GaN 极性表面形成能的计算 (1/943) liuzhun168 2013-03-04 2013-03-05 15:57:16 by wekow
[MS] 【求助】分子的吸附    ( 1 2 3 ) (23/2525) lishufei 2010-09-08 2013-03-05 13:44:03 by 陪你
[其他] 才知道师兄博士论文的主考官是Mike Payne, CASTEP的发明者...... (3/1043) xylxydtlsy 2013-03-05 2013-03-05 11:39:23 by Lathander
[Vasp&Me ] 提交作业遇到问题,请各位赐教 (3/458) anewtry 2013-03-02 2013-03-05 10:27:52 by likai0106
[MS] 【求助】如何使用MS进行掺杂操作? (9/4638) 薛金祥 2010-04-26 2013-03-05 09:37:22 by huangzhfen
[Vasp&Me ] 【求助】WARNING: grid for Broyden might be to small (3/1656) Me卓 2011-03-15 2013-03-05 07:54:25 by 171713294
[Vasp&Me ] 有关ZnO,GaN磁性计算的问题 (20/1819) yangbs2009 2013-03-02 2013-03-04 15:46:21 by yangbs2009
[热点前沿 ] WanT 输运计算 (0/384) newton3915 2013-03-04 2013-03-04 09:33:40 by newton3915
[MS] 弹性常数的计算    ( 1 2 ) (12/3497) npuouwen 2013-02-20 2013-03-03 10:54:00 by npuouwen
[热点前沿 ] 比较半径大小是用共价半径还是用离子半径 (10/1790) lijuanshu 2013-02-26 2013-03-02 16:54:25 by lijuanshu
[Vasp&Me ] 用第一性原理计算液体可行吗? (19/2463) byin 2013-02-18 2013-03-02 14:45:32 by Lathander
[版务] 2013年2月值日报道帖    ( 1 2 ) (评阅+10) (10/733) liliangfang 2013-02-09 2013-03-02 12:12:05 by liliangfang
[MS] 【求助】如何在晶体中掺杂 (4/1387) chdx0618 2011-02-04 2013-02-28 17:40:01 by yujingui
[Vasp&Me ] 【求助】表面能的计算:几层薄膜最稳定? (7/2700) liancsh 2011-03-21 2013-02-28 08:19:08 by chuanghua304
[MS] 【求助】求问一个STM profile不能显示的问题 (6/1416) flymice 2010-11-24 2013-02-27 05:45:21 by 水中波纹
[热点前沿 ] 单层纳米结构如石墨烯,C4结构等,无论实验上还是理论上发现,都有哪些?    ( 1 2 ) (68/4119) onion2440 2012-10-31 2013-02-27 05:19:14 by heechao
[Vasp&Me ] 吉布斯自由能 or 亥姆霍兹自由能? (9/3617) enrity 2013-01-10 2013-02-25 09:02:50 by todiness
[其他] 晶格振动和能带理论的联系和区别 (20/6830) 孤傲隐者 2012-03-22 2013-02-25 08:05:02 by 随便注册
[Vasp&Me ] 最新版本的VASP(VASP.5.3.3.18Dec2012)中dos.f有bug,请大家及时改正。 (评阅+5) (5/1878) 贺仪 2013-01-19 2013-02-23 11:35:07 by njdxllwl
[Siesta& ] 【求助】siesta中关于几何结构优化的问题【完结】    ( 1 2 ) (17/5562) zhangguangping 2010-05-04 2013-02-22 15:23:21 by 精神的飞行者
[MS] 【求助】MS计算能带后,禁带宽度只能用眼定性看么?在哪能看到数值到底是多少? (7/1505) tonyliu0401 2010-11-23 2013-02-19 19:33:12 by xxjiang
[MS] 谁算过稀土材料啊 (8/839) 芒果茶 2013-01-24 2013-02-18 21:19:41 by liuny
[MS] Mac系统能否安装Materials studio linux版本? (29/9487) hjlyyc 2013-02-14 2013-02-18 14:28:02 by xztxy
[热点前沿 ] PRL一篇:Is Hydrogen Storage Possible in Metal-Doped Graphite 2D Systems? (9/1603) fzx2008 2012-04-24 2013-02-17 09:41:43 by xyzzz986
[Abinit] 【求助】abinit计算RF时出错 (1/843) 学员UKbkc5 2010-10-13 2013-02-08 08:47:12 by huleii
[QE(Pwsc ] 相比较其他,QE冷清很多,有点不可思议。 (4/1229) amynliou 2012-12-20 2013-02-08 03:35:35 by tangosnow
[MS] 光学性能频率范围设置 (0/344) cast510 2013-02-07 2013-02-07 07:33:18 by cast510
[Abinit] 【求助】abinit 内存要2.73G,算不动咋办? (10/2163) oscar5667 2011-01-18 2013-02-07 00:25:44 by ljludwig
[MS] 【求助】MS作环糊精与小分子的作用,小分子不进环 (5/801) swordboy1980 2010-04-21 2013-02-06 14:42:11 by xiongxy
[Vasp&Me ] 【求助】GW-band structure calculation,Kpoints怎么写 (7/1587) seek269 2011-04-06 2013-02-06 13:21:14 by mika
[其他] 第一性原理分子动力学文章分享(2012 JACS,1998 Science各一篇) (0/556) cenwanglai 2013-02-05 2013-02-05 22:06:51 by cenwanglai
[版务] 2013年1月份值日报道帖    ( 1 2 ) (评阅+10) (18/946) liliangfang 2013-01-01 2013-02-05 18:32:08 by fzx2008
[Vasp&Me ] How to continue the calculation with IBRION=6(转) (评阅+5) (8/6473) wuli8 2013-02-02 2013-02-05 16:07:57 by wuli8
[MS] 【求助】CASTEP MPI 运行错误 (6/2186) saikun 2011-01-21 2013-02-03 23:10:35 by vasp001
[MS] 请高手帮忙:Castep 运行中途不再打点了 (2/296) ping888 2013-02-02 2013-02-02 19:43:35 by ping888
[MS] dol3模块进行结构优化计算时出现这种情况该怎么解决?(注意看图,谢谢) (6/1003) huangzhfen 2013-01-29 2013-02-01 15:55:03 by huangzhfen
[MS] Cu2O讨论 (20/1150) pingshj 2013-01-26 2013-01-30 12:07:37 by Lathander
[热点前沿 ] 氧化铈和二氧化硅的高温加热反应 (3/1878) 钓鱼大神 2012-11-29 2013-01-29 21:58:00 by lupglass
[Vasp&Me ] vasp 扫面静电势(electrostatic potential)线 (1/1890) gyldmy 2012-07-19 2013-01-29 12:53:33 by highpeter
[Vasp&Me ] 【求助】ZBRENT: fatal internal in brackting system-shutdown; contact gK immediat    ( 1 2 ) (12/3303) calos818 2010-06-25 2013-01-29 11:36:35 by xiaoluoj
[MS] 【求助】为团簇建晶格模型问题 (8/1745) lwei7336 2010-04-28 2013-01-28 09:49:14 by hn19870519
[MS] 晶体中内层电子的能级是否发生劈裂,变为连续能带? (8/1740) bandgap 2013-01-27 2013-01-28 04:33:32 by bandgap
[MS] 【求助】请问研究O2,CO等小分子在表面的吸附和化学反应,采用哪个模块更合适? (8/1792) tranquilseaside 2010-10-08 2013-01-27 18:48:09 by zuozhijun5134
[Siesta& ] 【求助完毕】表面反应过渡态constrained minimization scheme怎么理解? (9/1423) cenwanglai 2011-02-16 2013-01-26 13:07:07 by cenwanglai
[Vasp&Me ] 【其他】phonon 5.10 (5/871) hlshi 2010-09-10 2013-01-26 02:43:15 by ylli
[其他] 非晶和金属间化合物间的关系? (1/518) 呜呜哗啦 2013-01-25 2013-01-26 02:26:17 by hakuna
[Vasp&Me ] 声子谱中带都是两根并到一根了    ( 1 2 ) (12/2244) cailiaohq 2012-04-20 2013-01-24 22:00:26 by ylli
[Siesta& ] 关于SIESTA中如何计算功函数的一种做法探讨 (1ST强帖+1)(8/4174) zhangguangping 2011-05-07 2013-01-23 18:10:15 by xx4751
[MS] 【求助】castep向服务器提交作业    ( 1 2 ) (16/3221) Hector8275 2009-12-05 2013-01-23 13:55:10 by 与狼共舞701
[Vasp&Me ] k点的测试 (7/2605) 轻轻飘过之 2013-01-22 2013-01-23 08:58:40 by k_now
[资源] 第一性原理 (6/1200) lhm202065 2013-01-20 2013-01-23 08:35:08 by lkccrr
[MS] 求合作sci,金属富勒烯的模拟 (9/1767) libo4sci 2012-10-25 2013-01-23 05:38:26 by libo4sci
[Vasp&Me ] VASP优化结构时,E0发生突变? (17/1825) lijuanshu 2013-01-05 2013-01-21 12:02:25 by lijuanshu
[MS] 建摸时原子加不上去 (6/1007) ping888 2013-01-19 2013-01-21 09:42:03 by ping888
[热点前沿 ] DFT方法计算体系的铁磁性和反铁磁性的优势 (1/866) lxrui 2013-01-16 2013-01-19 13:59:41 by Lathander
[Vasp&Me ] 用VASP算磁性质,铁磁时,MAGMOM是自己设置好呢还是采用默认值 (6/1563) anewtry 2013-01-14 2013-01-19 13:46:53 by Lathander
[MS] 【求助】ms能带图 (11/2229) 442175020 2011-03-02 2013-01-18 18:01:21 by lzn_t
[QE(Pwsc ] 关于pwscf测试各参数收敛的交流 (5/1808) 死神冥舞 2013-01-18 2013-01-18 14:13:56 by 假大空
[MS] 求教:任意组分 纳米管等复杂结构的建模    ( 1 2 ) (15/1813) huangpu2009 2012-11-11 2013-01-16 18:48:56 by dal208
[MS] 【求助】怎样优化晶胞才能使晶胞密度稳定且接近真实物质密度 (3/1310) zhongying111 2010-10-28 2013-01-16 08:13:02 by 409702500
[其他] 第一性原理如何描述化学反应动力学?    ( 1 2 3 ) (1ST强帖+2)(21/4465) cenwanglai 2011-06-28 2013-01-16 07:32:55 by 星竹石
[热点前沿 ] 关于非线性光学相关计算问题的讨论 (0/505) chenxin1992 2013-01-15 2013-01-15 22:02:24 by chenxin1992
[其他] 有人对自己做PAW有兴趣吗?    ( 1 2 3 4 5 6 .. 8 ) (76/5606) iamikaruk 2012-05-21 2013-01-15 19:15:21 by 人生果
[MS] 【求助】DOS计算问题    ( 1 2 ) (12/3155) wzh上善若水 2010-08-07 2013-01-15 16:34:53 by hustzym
[Siesta& ] 这个版块太冷清了~~~ (3/494) love5264 2013-01-14 2013-01-15 13:30:09 by yangxuezhang
[MS] MS中如何画图? (8/1647) lijuanshu 2013-01-11 2013-01-15 10:16:36 by hanfengpx
[MS] 关于吸附建模 (2/610) qiudong1009 2012-03-16 2013-01-14 20:28:44 by 梦@君
[Siesta& ] siesta-trunk428手册 (评阅+2) (6/604) love5264 2013-01-12 2013-01-14 20:10:41 by love5264
[MS] 【求助】castep计算时出现的错误 (1/724) bqx1984 2010-05-20 2013-01-14 08:56:52 by feihu21
[MS] 【求助】关于ms5.5的问题 (16/2087) ll921 2011-01-21 2013-01-14 07:49:25 by nan1026feng
[热点前沿 ] 分析采用第一原理计算立方金属的体模量的误差,讨论如何提高计算精度 (1/496) 钢金术师 2013-01-13 2013-01-13 16:40:05 by 钢金术师
[MS] cluster model,random model? (7/1252) seek269 2012-03-07 2013-01-12 15:22:01 by yangbs2009
[Vasp&Me ] FUKUI 函数和BADER电荷的联系? (3/1318) liufeila 2013-01-10 2013-01-12 08:51:54 by lihb734
[MS] Cr的电子结构 (10/815) gy850501 2013-01-04 2013-01-11 16:04:30 by gy850501
[Vasp&Me ] 【求助】LDA+U优化问题    ( 1 2 ) (10/2738) LR198612 2010-11-05 2013-01-11 08:04:42 by paopaotu326
[Vasp&Me ] 【求助】ZBRENT给出的是什么信息? (2/2400) keitapsp 2010-04-28 2013-01-10 20:59:19 by yuraining
[其他] 建模的图形问题 (4/578) lijuanshu 2013-01-10 2013-01-10 20:36:17 by lijuanshu
[Vasp&Me ] 自旋极化和自旋非极化 (2/1064) kobe6777 2013-01-09 2013-01-09 23:06:23 by kobe6777
[MS] 【求助】键角分布和键长分布 (8/1358) amynihao 2010-12-13 2013-01-09 08:07:24 by hyudlut
[资源] bravais lattice and its first brillouin zones (4/704) sywang 2013-01-07 2013-01-08 20:46:39 by chuzhaonan
[Vasp&Me ] 笛卡尔坐标如何转换为Direct坐标? (5/2474) 呜呜哗啦 2013-01-08 2013-01-08 15:57:27 by 呜呜哗啦
[Vasp&Me ] 笛卡尔坐标优化完之后变成了direct坐标,为什么? (2/722) 呜呜哗啦 2013-01-08 2013-01-08 15:55:58 by 呜呜哗啦
[Siesta& ] atk算石墨烯自旋 (0/457) jlee11dr 2013-01-08 2013-01-08 15:20:13 by jlee11dr
[MS] LDA+U和GGA的区别,各自优势。以及前者所用的模块 (4/1513) 历雨痕 2012-12-25 2013-01-08 11:30:01 by 历雨痕
[Vasp&Me ] VASP计算的石墨烯态密度,费米能设为0,发现费米能处的态密度值不为0 (5/2221) mitong 2013-01-07 2013-01-07 21:19:01 by mitong
[MS] 从ICSD中导出SiGe的cif文件,在material studio打开,怎么只有Si原子,没有Ge原子 (16/3863) 月下冰魂 2012-03-26 2013-01-07 19:48:16 by 月下冰魂
[MS] 【求助】求助:Bi2Te3的非晶态模型如何建立 (1/383) sogwesogwe 2010-05-28 2013-01-04 13:43:58 by yqq2008apple
[MS] 【求助】MS软件计算的粒子尺度是纳米级的吗? (1/436) Excaliburn 2011-01-09 2013-01-04 12:54:51 by yqq2008apple
[MS] 半导体氧化物的结合能怎么计算 (10/1850) lixiao85 2012-03-30 2013-01-03 16:57:33 by pengliusss
[热点前沿 ] 弱问,原胞弹性常数矩阵和惯用晶胞弹性常数矩阵是否一致 (2/686) njn0516 2012-12-13 2013-01-03 12:16:50 by njn0516
[其他] 元旦怎么没有10个金币 (5/808) janet2012222 2012-12-31 2013-01-02 09:36:28 by woshirenzjg
[其他] 半导体各种参数的查询    ( 1 2 ) (12/2859) 月下冰魂 2012-03-30 2013-01-02 08:23:41 by qingqiu
[MS] 从别的电脑上拷的MS的计算结果打不开,提示错误???    ( 1 2 ) (10/2423) huangpu2009 2012-12-29 2013-01-01 21:36:18 by huangpu2009
[MS] 用 MS 软件发表过的论文列表:2000-2012,共几千篇,与大家共享-part 1    ( 1 2 ) (评阅+2) (15/2691) qlm2008 2012-04-19 2012-12-31 14:04:22 by fbqrdzs
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