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[热点] 救命帖 xiaoyu2022 2026-01-25 刚刚
[MS] [已完结]Elsevier 上面能检索到两个月了,但是还收到清样 (0/449) si_lian 2014-02-19 2014-02-19 11:04:48 by si_lian
[Siesta& ] [已完结]tbtrans stops (1/406) wanggx10 2014-01-11 2014-02-19 10:43:11 by guohuazhong
[Siesta& ] [已完结]打开VNL鼠标就不能动了,大家遇到过不 (1/280) 放开那位大娘 2014-01-20 2014-02-19 10:39:41 by guohuazhong
[Vasp&Me ] [已完结]vasp可以计算电子热导吗? (0/1208) 前田庆次 2014-02-19 2014-02-19 08:58:35 by 前田庆次
[MS] [已完结]石英多晶模型的搭建 (0/231) moirakaola 2014-02-18 2014-02-18 15:14:17 by moirakaola
[Vasp&Me ] [已完结]vasp间隙磁矩 (6/1026) yangbs2009 2014-02-17 2014-02-18 14:25:22 by yangbs2009
[其他] [已完结]关于Bi2O3 (0/1363) dongabcde 2014-02-18 2014-02-18 11:01:22 by dongabcde
[其他] [已完结]the incorporation and solution energies 到底怎么翻译? (0/223) 黄河honour 2014-02-18 2014-02-18 10:39:06 by 黄河honour
[Wien2k& ] [已完结]Wien2k 非磁性计算 加不上U怎么解决。 (2/994) whw19850730 2011-12-04 2014-02-18 09:37:08 by 宝5403
[Abinit] [已完结]真空能级如何确定 (0/3438) cqx16 2014-02-18 2014-02-18 08:52:56 by cqx16
[Vasp&Me ] [已完结]为什么优化结果得不到与文献一样的能带图呢? (1/235) zhlhhc 2014-02-17 2014-02-17 22:16:56 by zal7891
[Vasp&Me ] [已完结]请教一下SLAB厚度测试中SLAB层数的选取标准 (1/750) zjucy 2014-02-17 2014-02-17 18:14:37 by jpchou
[Wien2k& ] [已完结]顺磁超精场的计算 (1/415) min3683609 2014-01-07 2014-02-17 16:36:58 by min3683609
[MS] [已完结][关贴]Forcite 退火出错 (1/2860) zmrright 2014-02-17 2014-02-17 16:33:27 by zmrright
[其他] [已完结]新手请教,非晶态催化剂表面吸附的DFT研究! (3/1577) hffsophie 2012-08-31 2014-02-17 15:26:13 by jpchou
[Vasp&Me ] [已完结]掺杂或者吸附之后体系功函数变化说明了什么    ( 1 2 ) (11/2783) 707462558 2014-02-14 2014-02-17 14:54:59 by 707462558
[MS] [已完结]新人求教ms计算用的pc或者小型服务器配置 (1/405) hs7474974 2014-02-16 2014-02-17 09:50:16 by 明天再看看
[Vasp&Me ] [已完结]Ag单原子能量计算 (1/1890) rhinezju 2014-02-15 2014-02-16 21:17:33 by mengfc
[MS] [已完结]dpd模拟 (0/654) liyushu 2014-02-16 2014-02-16 18:19:15 by liyushu
[QE(Pwsc ] [已完结]关于QE的输入文件的默认calculation类型 (5/810) shenjune 2014-02-15 2014-02-16 14:10:24 by shenjune
[Vasp&Me ] [已完结]k-points=0的物理意义是什么? (1/739) tawfischer 2014-02-15 2014-02-16 13:35:02 by ultra1989
[Vasp&Me ] [已完结]石墨烯计算能量时ismeaer该取多少? (2/552) zsszbbhjja 2014-02-15 2014-02-15 18:51:32 by golddoushi
[Vasp&Me ] [已完结]在利用vasp结果下一步计算出错 (0/198) JJ20 2014-02-15 2014-02-15 11:03:58 by JJ20
[QE(Pwsc ] [已完结]在获取密集网络格点中kvecs_FS.in文件怎么写? (0/294) 灿烂的幸福 2014-02-15 2014-02-15 09:14:49 by 灿烂的幸福
[热点前沿 ] [已完结]翻译专业名词 (4/445) alicewin 2014-02-13 2014-02-14 13:32:31 by alicewin
[Vasp&Me ] [已完结]TiO2的掺杂体系,什么样的杂质就可以作为光生电子和空穴的有 效俘获陷阱 (4/1165) 707462558 2014-02-09 2014-02-14 11:18:29 by 707462558
[Vasp&Me ] [已完结]表面吸附体系的结构优化(弛豫)无法收敛 求分析求指导! (5/2146) 苦逼牛逼 2013-12-26 2014-02-14 10:50:42 by 宋佳佳
[Vasp&Me ] [已完结]求助大神,收敛过慢,离子步、电子步达到了设置的最大值 (6/2148) wangjl712 2013-10-26 2014-02-14 07:20:43 by 宋佳佳
[Vasp&Me ] [已完结]求助!急急急!!VASP里怎么设力场参数? (1/482) CiCi-gaga 2014-02-12 2014-02-13 19:18:46 by 甲斐之虎
[Vasp&Me ] [已完结]新手安装VASP4.6出错,求各位大神指点,非常感谢!    ( 1 2 ) (11/1881) 仲_______ 2014-01-17 2014-02-13 17:42:13 by 仲_______
[热点前沿 ] [已完结]求D65标准光源光谱图 (0/2071) hjsuzhou 2014-02-13 2014-02-13 14:13:55 by hjsuzhou
[其他] [已完结]ATK中前线轨道的计算中电子数的计算。 (0/294) majiejili 2014-02-12 2014-02-12 21:26:49 by majiejili
[Vasp&Me ] [已完结]求教:查看K-pv的PAW-PBE赝势文件,怎么有两个RWIGS?用哪个? (7/1875) 前田庆次 2013-10-24 2014-02-12 13:31:39 by wiseguy2008
[Vasp&Me ] [已完结]如何在OUTCAR中确定ion-ion, ion-electron,e-e interactions 各部分的contribution? (1/385) tider 2014-02-05 2014-02-11 23:49:14 by KalaShayminS
[Vasp&Me ] [已完结]计算能带的问题    ( 1 2 ) (11/1594) athcl 2014-01-16 2014-02-11 21:31:32 by athcl
[Vasp&Me ] [已完结]PDOS跟TDOS图    ( 1 2 ) (11/2604) 1025594520 2014-01-28 2014-02-11 20:56:46 by myelt
[Vasp&Me ] [已完结]vasp5.2 并行安装出错 (1/790) cumt蝈蝈 2014-02-10 2014-02-11 10:11:37 by cumt蝈蝈
[MS] [已完结]Interface decohesion energy (8/1262) otuvlh 2014-01-15 2014-02-10 14:42:30 by otuvlh
[其他] [已完结]虚频是什么意思 (8/4392) lingch1990 2012-11-09 2014-02-09 12:11:49 by Scalor
[QE(Pwsc ] [已完结]怎么由QWscf输出文件写出输入文件,求解答。 (4/1168) 灿烂的幸福 2014-01-16 2014-02-09 10:47:46 by 灿烂的幸福
[其他] [已完结]linux计算,cpu 利用率超低,如何处理? (0/528) yhzhou 2014-02-07 2014-02-07 09:15:55 by yhzhou
[Vasp&Me ] [已完结]vasp+fropho计算声子谱问题 (3/802) 随便注册 2013-03-07 2014-02-05 14:46:02 by tinkie0411
[MS] [已完结]求助MS的一个简单问题! (1/294) 小小鑫000 2014-02-01 2014-02-02 18:48:12 by meimeidyh
[Vasp&Me ] [已完结]有前辈用计算卡算vasp吗? (7/1366) 甲斐之虎 2014-01-26 2014-02-02 18:45:41 by 甲斐之虎
[Vasp&Me ] [已完结]vasp 静态计算出错    ( 1 2 3 ) (20/2194) 707462558 2014-01-22 2014-01-29 10:43:00 by 707462558
[Vasp&Me ] [已完结]请教两个关于功函数的问题    ( 1 2 ) (14/2186) 前田庆次 2013-11-07 2014-01-29 07:44:11 by 707462558
[Vasp&Me ] [已完结]Li3P晶体的离子性和共价性比例 (3/987) xuefangyu09 2014-01-27 2014-01-28 18:02:49 by KalaShayminS
[Vasp&Me ] [已完结]求助pdos的问题    ( 1 2 ) (10/1901) 小豆sumy 2011-11-21 2014-01-28 14:46:51 by 1025594520
[Vasp&Me ] [已完结]关于REDHATlinux系统SSH数据下载太慢的求助 (8/898) shawwww 2014-01-23 2014-01-27 22:09:57 by shawwww
[MS] [已完结]求 GeH 的原子位置 (2/290) amymym 2014-01-25 2014-01-26 18:10:10 by amymym
[Siesta& ] [已完结]关于pao.basis (1/789) xiaoboy185 2011-10-20 2014-01-25 20:47:11 by qinshujiu
[Vasp&Me ] [已完结]请各位前辈推荐几本编程学习的经典教材    ( 1 2 ) (10/1796) 奔跑的爷们 2014-01-22 2014-01-25 19:29:41 by 锰化钾
[Vasp&Me ] [已完结]由磁矩如何确定孤对电子数? (1/1879) luolijin 2014-01-25 2014-01-25 19:27:12 by luolijin
[Vasp&Me ] [已完结]dftd3 求助 (1/1190) gnli 2014-01-24 2014-01-24 18:50:06 by gnli
[MS] [已完结]一些吸附结构进行结构优化 和 优化后再跑动力学差距会很大 (0/847) linbin1990 2014-01-24 2014-01-24 16:02:48 by linbin1990
[MS] MS 计算声子谱 有虚频 10 (0/1015) chengcai@ 2014-01-24 2014-01-24 10:00:00 by chengcai@
[Siesta& ] [已完结]SIESTA的Tutorials的内容都有什么 (0/396) 问天麦饼 2014-01-23 2014-01-23 18:14:41 by 问天麦饼
[QE(Pwsc ] [已完结]QE relax 报错 (9/1922) 阚敏 2014-01-22 2014-01-23 13:40:38 by 阚敏
[Vasp&Me ] [已完结]bader电荷必须加参数LAECHG处理吗,    ( 1 2 ) (11/2913) 707462558 2014-01-17 2014-01-23 12:17:39 by wekow
[Wien2k& ] [已完结][关贴]Wien2k运算过程lapw1总是出现错误 (7/2405) xiaofeiyu0 2014-01-17 2014-01-23 09:35:10 by xiaofeiyu0
[MS] [已完结]MS中用任意两个原子之间的连线怎么画 (2/2005) 那年的小艾 2014-01-21 2014-01-22 23:31:22 by chensxxy
[Vasp&Me ] [已完结]VASP计算是出现下面的错误,是怎么回事,求高手指教! (0/624) qkzh3091 2014-01-22 2014-01-22 21:35:42 by qkzh3091
[Vasp&Me ] [已完结]已知晶体原子式,如何确定稳定晶体结构 (1/552) rooster 2014-01-22 2014-01-22 21:30:14 by KalaShayminS
[Vasp&Me ] [已完结]在用vasp进行表面吸附时,遇到的问题,求高手解惑!    ( 1 2 ) (12/3031) 小小鑫000 2014-01-19 2014-01-22 14:18:33 by jpchou
[MS] [已完结]求Core-Level Spectroscopy in CASTEP (1/299) wangz00 2014-01-21 2014-01-22 09:34:58 by wangz00
[MS] [已完结]MS 结构优化的结果不能理解 求高人指点    ( 1 2 ) (10/3531) leachmond 2012-02-20 2014-01-21 15:30:01 by 飞行系
[Vasp&Me ] [已完结]VASP中DOSCAR内d轨道的数据排序是什么样的? (2/2145) luolijin 2014-01-21 2014-01-21 12:35:22 by luolijin
[Vasp&Me ] [已完结]shell脚本修改nodes    ( 1 2 ) (10/1701) 飞翔…… 2014-01-18 2014-01-21 00:05:23 by 飞翔……
[Vasp&Me ] [已完结]用Berry Phase 出的单胞z方向的电极化和沿z方向做的超胞的电极化是一样的吗? (0/262) syj919 2014-01-20 2014-01-20 10:45:15 by syj919
[MS] [已完结]求助,如何做PDOS?s px py pz那种? (0/1356) 奔跑的爷们 2014-01-20 2014-01-20 09:52:02 by 奔跑的爷们
[MS] [已完结]all directions 真空层的添加求助 (4/1016) 金柱 2014-01-18 2014-01-20 08:21:53 by 金柱
[MS] [已完结]精度设置的一般参考? (0/286) 金柱 2014-01-19 2014-01-19 23:24:53 by 金柱
[Vasp&Me ] [已完结]纳米管计算时候的问题 (8/1137) lzlgcdc 2014-01-17 2014-01-19 23:01:35 by lzlgcdc
[其他] [已完结][关贴]求助几片文献 (1/338) lucky3977 2014-01-19 2014-01-19 22:48:53 by xiejf
[MS] [已完结]CASTEP成功优化后,计算能带和态密度是,为什么.castep文件显示能量仍为未收敛啊? (0/1102) navolo 2014-01-19 2014-01-19 21:02:47 by navolo
[MS] [已完结]安装后无法运行 (1/324) lxjpwz198856 2014-01-09 2014-01-19 16:07:20 by 不在寂寞
[Vasp&Me ] [已完结]有關project band structure的求助 (2/470) skydark 2014-01-18 2014-01-19 14:58:04 by skydark
[Abinit] [已完结]ZnO 声子谱的问题 (4/1430) oxox6085 2014-01-17 2014-01-18 14:11:57 by fengshiquan
[MS] [已完结]利用MS计算出的是二次差分电荷密度图还是差分电荷密度图? (5/1583) juyang1989 2014-01-02 2014-01-18 12:29:05 by juyang1989
[MS] [已完结]在Doml3的计算结果中Total Energy和 Total DFT-D energy有什么区别 (1/1601) 白发魔女 2013-11-01 2014-01-18 12:02:11 by 我灰常想毕业
[MS] [已完结]点缺陷建模 (2/465) 问天麦饼 2014-01-17 2014-01-18 11:43:55 by 问天麦饼
[MS] [已完结]dmol搜索过渡态 (0/392) Madlife 2014-01-17 2014-01-17 22:36:20 by Madlife
[Vasp&Me ] [已完结]vasp5.2串行编译出错-main.o: In function `MAIN__': (1/1956) guodonglee 2014-01-09 2014-01-17 21:52:47 by digghost
[热点前沿 ] [已完结]请问一下YAG(Y3Al5O12) 中的四面体,八面体空位缺陷的个数? (0/413) tottirocket 2014-01-17 2014-01-17 21:02:21 by tottirocket
[MS] [已完结]用materials-studio 计算出来的电荷密度怎么保存数据 (2/2013) lifenchang 2014-01-16 2014-01-17 19:12:08 by jiafeimao236
[MS] [已完结]什么是Gruneisen物态方程? (0/2120) wangqunqun33 2014-01-17 2014-01-17 17:36:53 by wangqunqun33
[Vasp&Me ] [已完结]./murn.x <inp.m >out.m 命令执行出错啦???? (1/484) 踏行者 2014-01-14 2014-01-17 15:45:29 by cumt蝈蝈
[MS] [已完结]MS的Dmol模块中的OBS选不选啊? (0/765) 白发魔女 2014-01-16 2014-01-17 13:55:29 by 白发魔女
[Vasp&Me ] [已完结]为什么vesta画出来的空间图会多出一些没有的原子?    ( 1 2 ) (15/4188) fengangelo 2011-05-18 2014-01-17 13:18:22 by hainu
[MS] [已完结]请问利用MS如何进行热膨胀的计算? (8/1991) aminibuck 2013-11-29 2014-01-17 13:05:10 by aminibuck
[Vasp&Me ] [已完结]VASP优化几何时,ISIF=3时,如何只改变晶格,而不改变位矢方向.    ( 1 2 ) (11/2673) 孙远慧 2014-01-09 2014-01-17 12:09:08 by 孙远慧
[QE(Pwsc ] [已完结]怎么将QWscf的nscf.out文件转换成BoltzTraP的输入文件 (2/423) 灿烂的幸福 2014-01-16 2014-01-17 08:50:04 by 灿烂的幸福
[热点前沿 ] [已完结]四方晶系热膨胀系数的理论计算 (5/2234) future_wl 2011-11-21 2014-01-16 19:14:54 by wangqunqun33
[其他] [已完结]【求助】VMD 石墨烯建模时 想要改变其默认键长 (1/1076) mcjack 2014-01-16 2014-01-16 17:06:07 by mcjack
[MS] [已完结]关于Material studio 6.0脚本的编写 (0/2667) 沉默是金8138 2014-01-16 2014-01-16 16:17:23 by 沉默是金8138
[MS] [已完结]请问,如何用materials替换单个原子,改变单个键长而不对其余的结构产生影响呢? (1/768) 问天麦饼 2014-01-16 2014-01-16 16:10:05 by pigrass
[Vasp&Me ] [已完结]关于B原子的计算 (0/300) lightgjx 2014-01-16 2014-01-16 10:46:54 by lightgjx
[Vasp&Me ] [已完结]求PBEsol的详细使用方法? (6/3234) 前田庆次 2013-12-01 2014-01-16 09:59:02 by 前田庆次
[MS] [已完结]求助 工作站or服务器 型号和建议? (1/411) 尘埃ERIC 2014-01-16 2014-01-16 09:34:18 by 明天再看看
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