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[热点] 求教各位大神:2026教育部人文社科青年基金项目何时公示呀? 云宴山人 2026-09-14 刚刚
[Vasp&Me ] 关于态密度的问题 (6/658) fanarsenal 2013-03-06 2013-03-12 08:40:33 by fanarsenal
[MS] 【求助】MS哪个工具可以计算两个面之间的夹角度数? (5/2358) cg陈 2010-10-21 2013-03-11 08:42:43 by swzhd11
[MS] 【求助】Materials-studio怎样安装和使用? (8/3096) yingxiong8827 2010-03-31 2013-03-11 07:48:01 by zhywind200
[Vasp&Me ] 掺杂计算遇到的问题 (7/1805) 轻轻飘过之 2013-03-07 2013-03-10 15:46:55 by umklapp
[Vasp&Me ] 【其他】vasp neb 计算讨论    ( 1 2 3 ) (20/4677) zhangfan2192 2010-07-05 2013-03-10 15:00:52 by gbasp2003
[MS] castep计算Fe-Cr合金可以不加自旋么,有什么影响? (1ST强帖+1)(4/2758) lemontry 2011-05-21 2013-03-08 18:27:55 by tonglijia
[MS] 有人研究过氧化铝与氨基的吸附问题吗 (3/740) good---apple 2013-03-07 2013-03-08 18:08:45 by jianying8996
[MS] 利用ms重新建胞 (4/1011) znphoon_ok 2013-03-05 2013-03-08 11:44:39 by znphoon_ok
[其他] 求教xmgrace的使用 (8/3272) 魔鬼中的天使 2012-02-26 2013-03-07 18:38:10 by souledge
[Vasp&Me ] VASP计算“+U”方法 (35/5379) aibude163 2012-10-13 2013-03-07 15:46:56 by 707462558
[热点前沿 ] vasp 静态计算结束,没有产生CHGCAR? (2/818) zcxcml 2013-03-06 2013-03-07 11:02:54 by chanhei
[热点前沿 ] XAFS (6/1522) fjfuzhou 2012-05-24 2013-03-06 16:50:10 by Will-Lee
[MS] 【求助】能带及光学性质使用方法 (5/2415) 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 (7/1642) mengchouchou 2011-12-05 2013-03-06 11:37:29 by 磊俊陈
[MS] 原子位置。。。 (5/708) 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? (2/438) 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 (1/985) liuzhun168 2013-03-04 2013-03-05 15:57:16 by wekow
[MS] 【求助】分子的吸附    ( 1 2 3 ) (23/2825) 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...... (3/1123) 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 (3/482) 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? (9/4938) 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 (3/1828) 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 (20/1984) yangbs2009 2013-03-02 2013-03-04 15:46:21 by yangbs2009
[热点前沿 ] WanT 输运计算 (0/408) newton3915 2013-03-04 2013-03-04 09:33:40 by newton3915
[MS] 弹性常数的计算    ( 1 2 ) (12/3800) 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 (10/2024) 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? (19/2660) 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) (10/957) liliangfang 2013-02-09 2013-03-02 12:12:05 by liliangfang
[MS] 【求助】如何在晶体中掺杂 (4/1535) 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? (7/3081) 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 (6/1509) 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 ) (68/4958) 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? (9/3895) 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 (20/7256) 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) (5/2047) 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 ) (17/6129) 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? (7/1750) tonyliu0401 2010-11-23 2013-02-19 19:33:12 by xxjiang
[MS] 谁算过稀土材料啊 (8/910) 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? (29/9684) 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? (9/1747) fzx2008 2012-04-24 2013-02-17 09:41:43 by xyzzz986
[Abinit] 【求助】abinit计算RF时出错 (1/938) 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。 (4/1267) amynliou 2012-12-20 2013-02-08 03:35:35 by tangosnow
[MS] 光学性能频率范围设置 (0/378) 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? (10/2811) 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 (5/924) swordboy1980 2010-04-21 2013-02-06 14:42:11 by xiongxy
[Vasp&Me ] 【求助】GW-band structure calculation,Kpoints怎么写 (7/1753) 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) (0/582) 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) (18/1145) 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) (8/6759) wuli8 2013-02-02 2013-02-05 16:07:57 by wuli8
[MS] 【求助】CASTEP MPI 运行错误 (6/2401) 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 (2/337) 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) (6/1071) huangzhfen 2013-01-29 2013-02-01 15:55:03 by huangzhfen
[MS] Cu2O讨论 (20/1223) 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 (3/2037) 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 (1/1958) 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 ) (12/3544) 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 (8/1990) 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? (8/1979) 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? (8/2067) 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? (9/1629) cenwanglai 2011-02-16 2013-01-26 13:07:07 by cenwanglai
[Vasp&Me ] 【其他】phonon 5.10 (5/943) 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? (1/578) 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 ) (12/2462) 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)(8/4626) 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 ) (16/3609) Hector8275 2009-12-05 2013-01-23 13:55:10 by 与狼共舞701
[Vasp&Me ] k点的测试 (7/2796) 轻轻飘过之 2013-01-22 2013-01-23 08:58:40 by k_now
[资源] 第一性原理 (6/1312) 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 (9/2052) 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? (17/2007) lijuanshu 2013-01-05 2013-01-21 12:02:25 by lijuanshu
[MS] 建摸时原子加不上去 (6/1121) 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 (1/909) 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 (6/1721) anewtry 2013-01-14 2013-01-19 13:46:53 by Lathander
[MS] 【求助】ms能带图 (11/2527) 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 (5/1876) 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 ) (15/2027) 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 (3/1533) 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)(21/5043) 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 (0/540) 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 ) (76/6136) iamikaruk 2012-05-21 2013-01-15 19:15:21 by 人生果
[MS] 【求助】DOS计算问题    ( 1 2 ) (12/3453) 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~~~ (3/524) love5264 2013-01-14 2013-01-15 13:30:09 by yangxuezhang
[MS] MS中如何画图? (8/1863) lijuanshu 2013-01-11 2013-01-15 10:16:36 by hanfengpx
[MS] 关于吸附建模 (2/628) qiudong1009 2012-03-16 2013-01-14 20:28:44 by 梦@君
[Siesta& ] siesta-trunk428手册 (评阅+2) (6/715) love5264 2013-01-12 2013-01-14 20:10:41 by love5264
[MS] 【求助】castep计算时出现的错误 (1/770) bqx1984 2010-05-20 2013-01-14 08:56:52 by feihu21
[MS] 【求助】关于ms5.5的问题 (16/2343) 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 (1/521) 钢金术师 2013-01-13 2013-01-13 16:40:05 by 钢金术师
[MS] cluster model,random model? (7/1387) seek269 2012-03-07 2013-01-12 15:22:01 by yangbs2009
[Vasp&Me ] FUKUI 函数和BADER电荷的联系? (3/1454) liufeila 2013-01-10 2013-01-12 08:51:54 by lihb734
[MS] Cr的电子结构 (10/923) gy850501 2013-01-04 2013-01-11 16:04:30 by gy850501
[Vasp&Me ] 【求助】LDA+U优化问题    ( 1 2 ) (10/3040) 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? (2/2445) keitapsp 2010-04-28 2013-01-10 20:59:19 by yuraining
[其他] 建模的图形问题 (4/668) lijuanshu 2013-01-10 2013-01-10 20:36:17 by lijuanshu
[Vasp&Me ] 自旋极化和自旋非极化 (2/1105) kobe6777 2013-01-09 2013-01-09 23:06:23 by kobe6777
[MS] 【求助】键角分布和键长分布 (8/1441) amynihao 2010-12-13 2013-01-09 08:07:24 by hyudlut
[资源] bravais lattice and its first brillouin zones (4/757) 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? (5/2572) 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? (2/874) 呜呜哗啦 2013-01-08 2013-01-08 15:55:58 by 呜呜哗啦
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