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[热点] 求助一下有机合成大神 eihua 2026-01-23 刚刚
[其他] [已完结]非晶建胞 (6/783) 刘瑞蕊 2015-04-17 2015-05-06 19:44:37 by xxxxxxxfc
[MS] [已完结]castep仿真纳米带带隙出现问题求助 (2/539) shuishui1988 2015-04-28 2015-05-06 19:35:47 by shuishui1988
[Vasp&Me ] [已完结][关贴]大家看我算的弹性模量结果正确吗? (0/735) huterx 2015-05-06 2015-05-06 17:03:27 by huterx
[MS] [已完结]material studio 7.0中filter灰色怎么回事 (1/1515) fangdian 2015-01-06 2015-05-06 13:49:13 by yzdelei
[其他] [已完结]计算出错 (0/579) w824194485 2015-05-06 2015-05-06 09:04:17 by w824194485
[MS] [已完结]有人碰到过计算的禁带宽度变化趋势和有效质量变化趋势不一致的吗? (1/1155) 胖九的九妹 2014-06-08 2015-05-06 06:00:40 by Sleepybird
[Vasp&Me ] [已完结]请问在并行编译VASP过程中,BLAS、LAPACK地址如何寻找? (2/953) wd12309812 2015-05-05 2015-05-05 22:40:31 by Jiansh
[MS] [已完结]计算弹性常数的时候总是出错误 (0/663) 叶子空 2015-05-05 2015-05-05 14:42:59 by 叶子空
[MS] [已完结]关于ms中能带计算的问题? (0/344) 兰影雪蝶 2015-05-05 2015-05-05 14:03:06 by 兰影雪蝶
[MS] [已完结]CASTEP计算过渡态没有能量曲线 (1/899) liam3935 2015-05-04 2015-05-04 21:41:19 by sysuce
[MS] [已完结][关贴]请问这个.ent文件是用什么软件打开呢?别人给我说是MS,可我的MS打不开~~ (1/1485) 苦行客 2015-05-04 2015-05-04 17:37:12 by vasp001
[MS] [已完结]审稿要求考虑考虑自旋轨道效应,但所用软件CASTEP却没有此功能 (1/759) swzhd11 2015-05-04 2015-05-04 17:32:57 by vasp001
[Vasp&Me ] [已完结]晶界模型计算 (4/2128) fanzi91 2015-05-04 2015-05-04 17:32:03 by wangyan6930
[资源] [已完结][关贴]求LaFeAsO的晶格常数及原子坐标!!!! (0/663) yuanjhwhut 2015-05-04 2015-05-04 15:45:50 by yuanjhwhut
[Vasp&Me ] [已完结][关贴]GdMn2O5自洽计算难以收敛 (1/835) liuliuhot 2015-04-21 2015-05-04 10:00:56 by liuliuhot
[MS] [已完结]怎么用MS构建钙钛矿晶体 (1/2311) hersmine 2015-04-27 2015-05-04 09:40:14 by chopin45
[MS] [已完结]结构优化过程中总是出错,求赐教。 (3/663) 张容之 2015-04-30 2015-05-04 08:56:47 by mailoliver
[Vasp&Me ] [已完结]vasp并行编译通过,运行却出现错误提示 (5/2187) aylixmut 2012-07-18 2015-05-04 06:29:34 by yuzy92
[MS] [已完结]如何在MS中构建反尖晶石Mg2SnO4 (0/1305) 四夕一 2015-05-03 2015-05-03 21:04:29 by 四夕一
[Abinit] [已完结]Abinit 并行编译问题 (3/1240) 伤心春草 2015-04-27 2015-05-03 19:27:33 by souledge
[Vasp&Me ] [已完结]怎么进行电荷分析?vasp能给出某个原子有几个电子嘛? (8/2835) 18号 2015-05-02 2015-05-03 15:15:08 by 18号
[MS] [已完结]请问一下谁有铁酸镧的真正的所有晶格参数么? (1/562) 淡淡芬芳 2015-05-03 2015-05-03 14:09:16 by 淡淡芬芳
[MS] [已完结]MS 模型显示的原子表面粗糙不光滑问题    ( 1 2 ) (10/1495) junhuisun 2015-04-28 2015-05-02 22:23:38 by guaiguaizhxd
[其他] [已完结]求推荐合适的多因素作用的优化算法 (0/1198) kingzhnelu 2015-05-02 2015-05-02 18:56:07 by kingzhnelu
[Vasp&Me ] [已完结]ELF计算无故停止 (9/1748) lgxyz 2013-09-23 2015-05-02 13:36:30 by sungjen
[Vasp&Me ] [已完结]费米能级处态密度峰与简并的关系 (3/2116) spnail 2015-04-25 2015-05-01 21:11:11 by ustbwgs
[Vasp&Me ] [已完结]怎样使用脚本程序getoptic.f90从已有的介电频率得到其他的光学性质!    ( 1 2 ) (11/1606) zyqh 2014-12-19 2015-05-01 21:02:47 by zyqh
[Vasp&Me ] [已完结]vasp为何每次遇见诸如wrap around error must be expected set NGX to 这类问题    ( 1 2 ) (12/2065) rongnide 2012-02-20 2015-05-01 06:11:58 by klwang
[Vasp&Me ] [已完结]用vaspkit处理的SPIN.UP.DAT导入VESTA怎么是这样? (8/1387) 1533508874 2015-04-29 2015-04-30 19:40:27 by 灯塔守望者
[Vasp&Me ] [已完结]vasp分割DOSCAR和PROCAR 救助 (3/2307) sulisha_agrh 2015-04-29 2015-04-30 19:21:56 by sulisha_agrh
[Vasp&Me ] [已完结]P4vasp如何在画能带图时将自旋分开 (0/2153) 学员piI9IU 2015-04-30 2015-04-30 14:55:11 by q965240010
[Vasp&Me ] [已完结]charged systems (electrostatic interaction修正) (6/1616) djh434325996 2015-04-29 2015-04-30 11:43:31 by djh434325996
[热点前沿 ] [已完结]如何获得_体弹模量B0(Bulk modulus)及其对压强P的一阶导数B0‘ (6/1779) hailan2005 2014-05-03 2015-04-30 08:28:27 by 他邻家大爷
[Vasp&Me ] [已完结]紧急求救:石墨烯体系的TDOS用DOS-split处理后,为何得到了7列数值???在线等 (3/916) 甲斐之虎 2013-12-07 2015-04-30 08:21:38 by wangyan6930
[QE(Pwsc ] [已完结]新手求助Quantum-Espresso 读取input文件失败 (4/2877) liuliuhot 2015-04-29 2015-04-30 08:12:38 by fzx2008
[MS] [已完结]关于MS切面,计算表面能的问题    ( 1 2 ) (19/6858) wangqunqun33 2013-05-11 2015-04-30 05:21:15 by 高山流水花
[Vasp&Me ] [已完结]关于晶格常数弛豫,一直有个疑问    ( 1 2 ) (12/2154) 甲斐之虎 2015-04-28 2015-04-29 23:04:14 by jpchou
[MS] [已完结]关于Materials Studio7.0的安装使用问题(急) (2/930) 梅reader 2015-04-14 2015-04-29 18:14:51 by xiewei娜
[Vasp&Me ] [已完结]纳米带长度选取 (1/435) swuhaizhilan 2015-04-29 2015-04-29 16:20:10 by vasp001
[其他] [已完结]Donghai Mei 的E-mail (1/300) tkdmxl 2015-04-27 2015-04-29 14:37:33 by tkdmxl
[Vasp&Me ] [已完结]求助,计算自由能随体积变化关系FV,用来拟合的状态方程是什么啊? (3/1313) 小虫虫LG 2015-04-27 2015-04-29 10:48:38 by 小虫虫LG
[MS] [已完结]CASTEP计算失败后结果下载不下来, (0/1121) 小虫_sang 2015-04-29 2015-04-29 09:47:33 by 小虫_sang
[MS] [已完结]如何测带隙 (1/2362) shixiuyang 2014-07-13 2015-04-29 09:33:57 by jinjin1234
[MS] [已完结]MS中怎样对模型的晶格常数进行优化? (6/3597) anlen0615 2012-11-26 2015-04-29 08:29:33 by 597034232
[Vasp&Me ] [已完结]vaspmo程序请教 (2/688) 1521641liu 2015-04-24 2015-04-29 06:30:59 by hakuna
[QE(Pwsc ] [已完结]5.0.2版PWSCF电声耦合常数的计算过程解读 (2/3700) xiaoqiu007 2013-09-18 2015-04-29 06:00:21 by nishihao
[Vasp&Me ] [已完结]vasp5.2计算光学性质    ( 1 2 3 ) (22/5151) bananawuzhu 2012-03-16 2015-04-28 23:31:25 by hihijing
[热点前沿 ] [已完结]空间群为C2的结构计算电偶极矩如何选择参考相? (0/514) gswylq 2015-04-28 2015-04-28 21:50:32 by gswylq
[MS] [已完结]能用bsub 提交DMol3或者castep作业吗? (0/401) xiaowandouer 2015-04-28 2015-04-28 17:46:43 by xiaowandouer
[MS] [已完结]有2个子系统的晶体结构怎么建模 (7/1104) ping888 2011-06-29 2015-04-28 17:29:25 by zhenzidan
[MS] [已完结]Dmol中计算hessian atom frequence 和就算全部原子频率的的区别 (7/1570) kobe6777 2015-04-27 2015-04-28 15:17:45 by KalaShayminS
[MS] [已完结]关于对晶体表面进行结构优化失败的问题 (8/1583) lxf小默 2015-04-24 2015-04-28 12:31:06 by lxf小默
[热点前沿 ] [已完结]Ni20F80结构是什么样子的,求相关文献? (2/378) ymyang008 2015-04-25 2015-04-28 09:42:15 by pigrass
[其他] [已完结]计算得到的活化能问题 (1/1715) yysskk 2015-04-27 2015-04-28 09:17:37 by PaperMonster
[MS] [已完结]关于高压研究的R-V曲线问题(total energy and volume)    ( 1 2 ) (10/1307) zhangchaozzk 2015-04-26 2015-04-28 09:09:06 by fengshiquan
[QE(Pwsc ] [已完结]请教QE高手:如何计算Fermi surface nesting? (6/1964) lsdwrk 2013-07-06 2015-04-28 07:33:17 by shaolin1120
[MS] [已完结]Au团簇模型的搭建(三维) (5/2583) xxch2010 2013-06-25 2015-04-28 07:02:59 by chengdaojian
[Vasp&Me ] [已完结]用VASP计算硅的电子能带结构的算例    ( 1 2 ) (16/3176) sungjen 2013-05-02 2015-04-27 17:00:51 by s226818355
[MS] [已完结]怎么算一个分子的断链键能 (0/940) elaeaba 2015-04-27 2015-04-27 16:11:20 by elaeaba
[资源] [已完结]急求alpha-c3n4的模型 (0/635) refors 2015-04-27 2015-04-27 15:03:48 by refors
[Vasp&Me ] [已完结]vasp 修改vasp.5.2 里的 maekfile.linux_ifc_p4文件出错 (2/746) zsggmdwza 2015-04-27 2015-04-27 15:02:02 by JJ20
[Vasp&Me ] [已完结]请问 VASP单机版和服务器,以及超算上运行的版本有什么区别?(我指安装过程) (1/1887) wd12309812 2015-04-27 2015-04-27 13:11:44 by KalaShayminS
[Vasp&Me ] [已完结]用phonopy算固体能带时高对称点路径怎么取? (3/1421) happy小海 2014-08-31 2015-04-27 11:49:36 by 恰如此时
[Vasp&Me ] [已完结]vasp计算能带,能量范围的选取问题 (5/2323) dx0620 2014-04-01 2015-04-27 11:42:54 by 恰如此时
[MS] [已完结]CAStep提交任务失败 (3/993) 小虫_sang 2015-04-07 2015-04-27 10:15:12 by 小虫_sang
[其他] [已完结]知道晶胞结构,如何计算原子与原子之间的结合能?请赐教 (0/774) ydf254812 2015-04-27 2015-04-27 10:07:27 by ydf254812
[Vasp&Me ] [已完结]vasp 5.2 makefile 编译出错,求帮助 (3/1530) maliangcai 2015-04-03 2015-04-27 08:58:44 by wmy8802217
[MS] [已完结]超晶格结构如何建立 (0/1368) jomoxia 2015-04-27 2015-04-27 08:57:34 by jomoxia
[MS] [已完结]MS计算输出问题紧急求助 (5/635) liuguoyu1 2015-04-23 2015-04-26 20:06:30 by liuguoyu1
[Vasp&Me ] [已完结]如何求极化电荷和波恩有效电荷 (1/2295) zyqh 2014-05-28 2015-04-26 07:46:45 by gaobin521
[MS] [已完结]计算一种氧化物,光吸收系数计算的光吸收边远大于能带带隙,求解释    ( 1 2 3 ) (24/4571) ljjhb1 2011-07-25 2015-04-26 07:13:32 by 小king6210
[MS] [已完结]castep计算中添加压力问题 (0/1734) 548446557 2015-04-25 2015-04-25 23:06:08 by 548446557
[Vasp&Me ] [已完结]VASP 优化的primitive cell 怎么和实验值对比 (0/297) tzl722 2015-04-25 2015-04-25 15:55:06 by tzl722
[其他] [已完结]Gaussian QM/MM 计算 (0/1708) aimeeli66 2015-04-25 2015-04-25 10:18:49 by aimeeli66
[MS] [已完结]Dmol3优化Fe团簇时,不勾选Frequency优化成功,勾选则不收敛,这是为啥啊? (9/1436) 溪水永恒 2015-04-24 2015-04-25 10:03:23 by 溪水永恒
[MS] [已完结]请问大家,我用MS建蒙脱石只是改变c值,怎么结构都变了?具体看图。 (0/328) 呀呀杨会苗 2015-04-25 2015-04-25 08:46:34 by 呀呀杨会苗
[资源] [已完结]文献求助 (1/303) z123h456 2015-04-24 2015-04-24 19:54:17 by 未岸亡灵
[MS] [已完结]自由体积分数(FFV)    ( 1 2 ) (10/5336) mirror27 2012-06-30 2015-04-24 19:50:47 by lihai048
[Vasp&Me ] [已完结]VASP+BoltzTrap计算Al的电输运性质问题 (3/2361) 刺尖花杀唄 2015-03-17 2015-04-24 19:47:53 by 恰如此时
[Wien2k& ] [已完结]Wien2k计算反铁磁的疑问 (3/1260) busstop 2015-04-23 2015-04-24 19:15:59 by KalaShayminS
[MS] [已完结][关贴]有关CASTEP中的扩散 (1/722) pcczhouwei 2015-04-24 2015-04-24 18:19:27 by pcczhouwei
[MS] [已完结]请教这两副PDOS图怎么分析,    ( 1 2 ) (13/3579) dgrlk 2015-04-18 2015-04-24 17:30:57 by dgrlk
[Vasp&Me ] [已完结]求助:vasp设置中ELM和IOM的英文全称 (4/1171) rosebush09 2015-04-23 2015-04-24 16:00:10 by rosebush09
[MS] [已完结]castep 计算界面能,几何优化后原子完全混乱排列什么原因?    ( 1 2 ) (16/2975) 自由使者sdu 2012-09-24 2015-04-24 15:47:58 by zhou_24
[Siesta& ] [已完结]Siesta小鸟求助老鸟,这几个参数都是干什么的? (2/651) 甲斐之虎 2015-04-23 2015-04-24 15:15:19 by 甲斐之虎
[Siesta& ] [已完结]咳咳,初学siesta,请教各位前辈几个问题? (4/1049) 奔跑的爷们 2015-04-23 2015-04-24 15:06:51 by 奔跑的爷们
[MS] [已完结]求助Au55模型 (0/1243) sheep916628 2015-04-24 2015-04-24 14:03:24 by sheep916628
[其他] [已完结]求助:请问有谁知道SiO2晶体的宏观静态介电常数??急急急。。。谢啦 20金币送上 (0/513) 小小静 2015-04-24 2015-04-24 12:00:36 by 小小静
[Vasp&Me ] [已完结]杂化计算小疑问,请教高手 (3/676) 韩D小希 2015-01-10 2015-04-24 11:23:36 by 天罡寒星
[MS] [已完结]关于castep的参数 (0/468) 我是砖头 2015-04-24 2015-04-24 10:29:35 by 我是砖头
[MS] [已完结]请问GAUSS VIEW中打开的.log文件如何转化为MS打开的.car文件或者.cif文件 (4/2138) ssyexing 2015-03-02 2015-04-24 10:24:41 by Lexie-grey
[Vasp&Me ] [已完结]NEB的计算中一般选取几个image? (5/1658) su2376053 2014-08-05 2015-04-24 08:54:25 by kjsun
[Vasp&Me ] [已完结]PDOS应该怎么理解? (5/2577) 18号 2015-04-23 2015-04-24 08:53:22 by KalaShayminS
[热点前沿 ] [已完结]频率计算的能量符号问题。 (0/905) keyares 2015-04-23 2015-04-23 20:57:42 by keyares
[Wien2k& ] [已完结]boltztrap中intrans输入文件的参数意义及设定 (1/1714) 恰如此时 2015-04-23 2015-04-23 17:16:34 by ljw4010
[MS] [已完结]怎么建立聚苯胺模型 (0/655) cxWINE 2015-04-23 2015-04-23 15:57:01 by cxWINE
[MS] [已完结]磁性材料态密度如何反映超交换强度? (2/722) kuramalee 2015-04-23 2015-04-23 15:12:13 by kuramalee
[MS] [已完结]请问一些关于连接服务器的问题 (3/595) lastzealot 2014-08-29 2015-04-23 14:55:48 by lastzealot
[Vasp&Me ] [已完结]关于缺陷浓度 (0/283) shaolin1120 2015-04-23 2015-04-23 10:17:51 by shaolin1120
[MS] [已完结]优化后晶格常数与实验值相差较大,结果是否可信?    ( 1 2 3 ) (25/4615) dujunhui 2014-10-23 2015-04-23 09:47:59 by zhou_24
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