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[热点] 为什么中国大学工科教授们水了那么多所谓的顶会顶刊,但还是做不出宇树机器人? 欢乐颂叶蓁 2026-02-25 刚刚
[QE(Pwsc ] QE 算能带时 K点怎么产生 (8/3507) damao4361556 2015-04-28 2015-05-05 14:15:27 by justinzhouke
[MS] [已完结]关于ms中能带计算的问题? (0/353) 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 (1/915) liam3935 2015-05-04 2015-05-04 21:41:19 by sysuce
[MS] 服务器还是工作站 (2/489) mpcctv 2015-04-30 2015-05-04 19:27:20 by Jiansh
[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~~ (1/1508) 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 (1/767) swzhd11 2015-05-04 2015-05-04 17:32:57 by vasp001
[Vasp&Me ] [已完结]晶界模型计算 (4/2140) fanzi91 2015-05-04 2015-05-04 17:32:03 by wangyan6930
[Vasp&Me ] 【求助】没有设置NPAR=1影响哪些结果 (5/1347) zhang668 2010-05-15 2015-05-04 16:13:47 by Jiansh
[资源] [已完结][关贴]求LaFeAsO的晶格常数及原子坐标!!!! (0/670) yuanjhwhut 2015-05-04 2015-05-04 15:45:50 by yuanjhwhut
[热点前沿 ] 如何在MS中建立二十面体的结构? (0/596) 金柱 2015-05-04 2015-05-04 10:47:20 by 金柱
[Vasp&Me ] [已完结][关贴]GdMn2O5自洽计算难以收敛 (1/840) 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 (1/2330) 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。 (3/691) 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 (5/2234) aylixmut 2012-07-18 2015-05-04 06:29:34 by yuzy92
[QE(Pwsc ] PWSCF 算完能带 和 dos 后的数据 如何转换成origin 能打开的 格式? (2/1333) damao4361556 2015-05-01 2015-05-04 06:13:03 by damao4361556
[MS] [已完结]如何在MS中构建反尖晶石Mg2SnO4 (0/1313) 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 (3/1252) 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? (8/2864) 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? (1/578) 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 ) (10/1542) junhuisun 2015-04-28 2015-05-02 22:23:38 by guaiguaizhxd
[Abinit] cut3d 错误    ( 1 2 3 ) (22/1603) 0751cj 2015-04-08 2015-05-02 20:41:32 by In210
[其他] [已完结]求推荐合适的多因素作用的优化算法 (0/1205) kingzhnelu 2015-05-02 2015-05-02 18:56:07 by kingzhnelu
[MS] 用MS计算设置的primitive cell和supercell对计算的影响 (9/3445) lillian0619 2011-12-12 2015-05-02 14:35:57 by 生如夏花1113
[Vasp&Me ] [已完结]ELF计算无故停止 (9/1795) 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 (3/2151) 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 ) (11/1653) zyqh 2014-12-19 2015-05-01 21:02:47 by zyqh
[MS] 带尾效应 (3/2056) applegod 2015-05-01 2015-05-01 16:32:41 by --八云--
[版务] 2015年04月值日报道贴    ( 1 2 ) (评阅+10) (11/935) liliangfang 2015-04-03 2015-05-01 08:56:46 by ljw4010
[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 ) (12/2106) 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? (8/1422) 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 (3/2333) 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 (0/2158) 学员piI9IU 2015-04-30 2015-04-30 14:55:11 by q965240010
[MS] 介电函数之谜 (9/1611) applegod 2015-04-29 2015-04-30 13:48:05 by applegod
[Vasp&Me ] [已完结]charged systems (electrostatic interaction修正) (6/1645) djh434325996 2015-04-29 2015-04-30 11:43:31 by djh434325996
[其他] 杂化泛函交流 (4/1435) 影暖阳 2015-04-28 2015-04-30 11:08:15 by jymm
[MS] 能带架构之谜! (8/1302) applegod 2015-04-24 2015-04-30 10:36:11 by applegod
[Vasp&Me ] Murnaghan和Birch–Murnaghan状态方程(EOS)的拟合结果 (28/5729) egogg 2013-11-14 2015-04-30 08:32:08 by 他邻家大爷
[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‘ (6/1799) 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 (3/928) 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 (4/2943) 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 ) (19/6931) 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 ) (12/2188) 甲斐之虎 2015-04-28 2015-04-29 23:04:14 by jpchou
[Vasp&Me ] 弱问 PBEsol (8/863) umklapp 2013-03-28 2015-04-29 21:09:33 by gaobin521
[MS] [已完结]关于Materials Studio7.0的安装使用问题(急) (2/939) 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 (1/443) swuhaizhilan 2015-04-29 2015-04-29 16:20:10 by vasp001
[其他] [已完结]Donghai Mei 的E-mail (1/315) 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? (3/1320) 小虫虫LG 2015-04-27 2015-04-29 10:48:38 by 小虫虫LG
[MS] 【求助】请教在Linux下提交Caspet任务的问题 (4/817) hdh912 2010-10-21 2015-04-29 09:53:27 by tsglss
[MS] [已完结]CASTEP计算失败后结果下载不下来, (0/1129) 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 (1/2380) 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? (6/3658) anlen0615 2012-11-26 2015-04-29 08:29:33 by 597034232
[Vasp&Me ] [已完结]vaspmo程序请教 (2/700) 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 (2/3716) xiaoqiu007 2013-09-18 2015-04-29 06:00:21 by nishihao
[Vasp&Me ] VASP DOS 和 band 不一致 (1/1281) damao4361556 2015-04-28 2015-04-29 02:10:14 by wangyan6930
[Vasp&Me ] [已完结]vasp5.2计算光学性质    ( 1 2 3 ) (22/5241) 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? (0/521) 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? (0/408) 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 (7/1119) 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 (7/1600) 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 (8/1636) 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? (2/390) 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 (1/1725) yysskk 2015-04-27 2015-04-28 09:17:37 by PaperMonster
[Vasp&Me ] VASP计算任务中断,原因是reason = mpd disappeared,求解决办法。 (2/1707) 天罡寒星 2015-03-28 2015-04-28 09:16:09 by KalaShayminS
[MS] [已完结]关于高压研究的R-V曲线问题(total energy and volume)    ( 1 2 ) (10/1340) zhangchaozzk 2015-04-26 2015-04-28 09:09:06 by fengshiquan
[其他] ADF软件高级培训暨计算化学与计算材料学研讨会 (0/321) wukaka2009 2015-04-28 2015-04-28 08:52:08 by wukaka2009
[QE(Pwsc ] [已完结]请教QE高手:如何计算Fermi surface nesting? (6/2018) 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) (5/2617) 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 ) (16/3236) 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 (0/944) elaeaba 2015-04-27 2015-04-27 16:11:20 by elaeaba
[资源] [已完结]急求alpha-c3n4的模型 (0/645) 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 (2/753) 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) (1/1906) 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? (3/1433) happy小海 2014-08-31 2015-04-27 11:49:36 by 恰如此时
[Vasp&Me ] VASP计算能带的操作步骤 (2/785) zhangrunwu 2014-04-23 2015-04-27 11:44:19 by 恰如此时
[Vasp&Me ] [已完结]vasp计算能带,能量范围的选取问题 (5/2380) 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 (3/1024) 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 (0/783) 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 (3/1565) 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 (0/1372) jomoxia 2015-04-27 2015-04-27 08:57:34 by jomoxia
[热点前沿 ] 为什么meta-GGA一般不建议用来做结构优化?    ( 1 2 ) (11/3825) fyuewen 2012-07-08 2015-04-27 04:46:31 by 卡开发发
[MS] [已完结]MS计算输出问题紧急求助 (5/680) 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 (1/2323) 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 ) (24/4660) 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 (0/1739) 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 (0/312) tzl722 2015-04-25 2015-04-25 15:55:06 by tzl722
[MS] MS6.0计算中的异常 (3/743) 不在寂寞 2013-04-25 2015-04-25 13:05:40 by 不在寂寞
[其他] 【求助】第一性原理计算材料导电、导热、塞贝克系数问题    ( 1 2 ) (18/6551) zhmdream 2010-06-21 2015-04-25 12:53:51 by yifanxiaoyu
[其他] [已完结]Gaussian QM/MM 计算 (0/1715) 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? (9/1543) 溪水永恒 2015-04-24 2015-04-25 10:03:23 by 溪水永恒
[Wien2k& ] 【求助】安装mpich2时出现问题! (6/1395) nextnest 2010-12-08 2015-04-25 08:47:11 by nmgxulingchi
[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。 (0/334) 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 (1/323) 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 ) (10/5424) 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 (3/2391) 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 (3/1295) 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 (1/735) 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 ) (13/3640) 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 (4/1204) 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 ) (16/3053) 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? (2/658) 甲斐之虎 2015-04-23 2015-04-24 15:15:19 by 甲斐之虎
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