24小时热门版块排行榜    

管理团队 (金币库 94060.3 充值 )

主管区长:
月只蓝小红豆
主管版主:
漫天飘雪蛋蛋小童鞋franch

杰出贡献者

回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 2025 - Directed C‐H Bond Functionalization asymmsyn 2026-01-20 刚刚
[MS] [已完结]计算氧气分子能量 (0/2679) chenxi1028 2016-03-02 2016-03-02 16:24:44 by chenxi1028
[MS] [已完结]运用Castep板块怎么计算晶体的形成能?是不是要用公式啊? (0/1004) 凡哥凡大爷 2016-03-02 2016-03-02 15:03:16 by 凡哥凡大爷
[Vasp&Me ] [已完结]范德华异质结形成能求助 (3/2916) guaiguaizhxd 2016-03-01 2016-03-01 21:51:53 by guaiguaizhxd
[其他] [已完结]origin曲线问题 (0/271) Integrity02 2016-03-01 2016-03-01 19:35:46 by Integrity02
[MS] [已完结]电子密度曲线 (0/323) sbingyi 2016-03-01 2016-03-01 16:21:06 by sbingyi
[其他] [已完结]请大家推荐一些容易发第一性原理的杂志    ( 1 2 ) (11/1776) 小虫虫LG 2016-02-26 2016-03-01 14:11:30 by Cry_S_tal
[热点前沿 ] [已完结]为什么石墨烯可以以二维形势存在,而Si烯和Ge烯却要以准二维形式存在呢?    ( 1 2 3 ) (20/2485) 奔跑的爷们 2015-03-18 2016-03-01 11:24:17 by 热望如鲸歌
[Vasp&Me ] [已完结]用vasp计算DOS时遇到问题,具体问题如下。 (3/927) JennySun2015 2016-02-26 2016-03-01 10:36:47 by obaica
[其他] [已完结]求助pbs任务管理批量挂起作业问题 (2/2373) 迷路的游侠 2016-02-29 2016-03-01 09:10:39 by 迷路的游侠
[MS] [已完结]MS建模NiO(带图) (3/767) shaorunjiao 2016-02-29 2016-03-01 08:26:29 by shaorunjiao
[Siesta& ] [已完结]siesta态密度分析 (5/1347) yangxuezhang 2012-12-18 2016-03-01 07:41:41 by Phony-Silvia
[MS] [已完结]MS中晶胞模型的图片放到论文中怎样才可以最清晰? (9/2522) hwceng0816 2012-08-26 2016-03-01 06:08:27 by sungjen
[其他] [已完结]请问催化剂的descriptor中文翻译成什么? (0/279) jijidede 2016-02-29 2016-02-29 22:00:20 by jijidede
[资源] [已完结]求助WO3.cif文件 对应PDF卡片 46-1096 (0/605) yu1018677227 2016-02-29 2016-02-29 20:58:59 by yu1018677227
[MS] [已完结]采用CASTEP模块计算半金属物质的光学性质,如何确定Smearing或者Scissors值? (5/1597) shaogf 2016-02-28 2016-02-29 17:50:22 by shaogf
[其他] [已完结]请问第一性原理计算出的总能量代表什么? (1/1245) zmyu0 2015-08-19 2016-02-29 06:39:24 by 周虫虫
[MS] [已完结]介电函数虚部问题    ( 1 2 ) (14/1422) yyj0510 2016-01-19 2016-02-28 18:54:46 by yyj0510
[MS] [已完结]储氢 (5/978) ccdxw33 2015-11-25 2016-02-28 15:49:22 by ccdxw33
[其他] [已完结]入门第一性原理计算需要哪些基础课    ( 1 2 ) (12/1642) dhw358299 2016-02-24 2016-02-27 20:41:50 by 不取俗名
[其他] [已完结]我用VESTE看一个晶胞,怎么操作可以repeat这个晶胞呢? (5/969) darknesseye 2016-02-25 2016-02-27 12:12:51 by darknesseye
[Vasp&Me ] [已完结]VASP计算中PBE赝势中Li-sv (0/1538) linjiezhao 2016-02-27 2016-02-27 11:11:12 by linjiezhao
[MS] [已完结][求助] 找不到氢氧化钯的晶体结构 (5/1341) 青-歌 2015-11-24 2016-02-27 11:10:33 by 化育天工
[MS] [已完结]求几个接受第一性原理文章的低因子SCI 或EI期刊    ( 1 2 3 ) (20/2230) lc231001 2015-12-03 2016-02-27 07:32:55 by sungjen
[Vasp&Me ] [已完结]原子散射因子 (4/1277) dingfengbo 2012-06-27 2016-02-27 07:04:28 by yzh2008
[Vasp&Me ] [已完结]文献中出现的stabilization energy 是怎么得来的? (0/329) darknesseye 2016-02-26 2016-02-26 16:48:46 by darknesseye
[QE(Pwsc ] [已完结]用pwscf计算吸附能,可以加入温度设定吗? (0/542) voleyes 2016-02-26 2016-02-26 16:46:50 by voleyes
[资源] [已完结]完整的英文版phonopy说明书 (4/951) 人人余yan 2016-02-25 2016-02-26 16:16:28 by 人人余yan
[QE(Pwsc ] [已完结]为什么我的x2-y2轨道占据跟3z2-r2轨道占据完全一样 (0/754) zqclyyq 2016-02-26 2016-02-26 15:52:45 by zqclyyq
[Vasp&Me ] [已完结]求教vasp结构优化收敛问题!    ( 1 2 ) (10/1799) darknesseye 2016-02-23 2016-02-26 13:21:55 by darknesseye
[Vasp&Me ] [已完结]计算化学势 (6/2819) 小花虫 2014-04-22 2016-02-25 14:11:46 by wangyan6930
[热点前沿 ] [已完结]求助金属铋的CIF文件 (1/977) 雾里的天堂 2016-02-25 2016-02-25 14:09:51 by obaica
[其他] [已完结]磷掺杂时,磷的化学势怎么取,最稳定的磷的结构是? (6/1708) 韩D小希 2012-12-19 2016-02-25 13:59:15 by wangyan6930
[Vasp&Me ] [已完结]VASP计算时的几个细节设置问题,希望有经验的人过来指点一下!    ( 1 2 3 ) (1ST强帖+2)(23/5075) buct2010 2011-05-08 2016-02-23 06:50:40 by 微露晨曦yq
[MS] [已完结]MS建模问题求助 (5/777) ltt19921025 2016-01-21 2016-02-22 19:45:45 by guopu
[MS] [已完结]Pt的d带吸附前后形状改变的程度代表了什么? (2/385) huaiyatou2 2016-02-21 2016-02-22 17:12:16 by OakesQ
[Vasp&Me ] [已完结]对真空中的分子进行结构优后,是否需要固定Z坐标对其能量的影响? (0/260) darknesseye 2016-02-22 2016-02-22 16:11:16 by darknesseye
[Vasp&Me ] [已完结]偏态密度的共享及提问 (3/814) 汤俊凯 2016-02-02 2016-02-21 22:14:18 by 汤俊凯
[Vasp&Me ] [已完结]VASP能带计算中,KPOINTS不用line-mode的格式该怎么写? (5/1823) Ireson 2016-02-20 2016-02-21 17:46:29 by Ireson
[MS] [已完结]晶体吸附如3×3超晶包表层能否只吸附1个NO分子    ( 1 2 ) (10/1080) chenzhaohui 2015-04-28 2016-02-21 16:11:18 by 0515feng
[其他] [已完结]VASP-BoltzTraP (9/3524) 恰如此时 2015-03-23 2016-02-21 12:34:35 by Ireson
[其他] [已完结]Vesta 建立alpha-Fe2O3的(1,-2,-1) (1/590) minmin_0082003 2016-01-19 2016-02-20 17:45:06 by wuli8
[MS] [已完结]费米能级移动 (2/2482) 白不懂黑 2016-01-21 2016-02-20 16:56:53 by cloverliang
[MS] [已完结]掺杂后为什么价带会穿过费米面?如下图所示。 (9/3443) bvtgka95 2016-01-06 2016-02-20 16:55:40 by cloverliang
[Siesta& ] [已完结]请教siesta是否可以进行HSE计算? (2/702) xiongxiong5712 2016-02-18 2016-02-20 13:59:56 by ifmc1234
[Vasp&Me ] [已完结]自旋极化系统的Band decomposed chargedensity 计算 (3/1304) 小木虫于 2011-04-23 2016-02-20 12:26:00 by 韩D小希
[MS] [已完结]MS的DPD模块温度设置问题 (4/1119) qyshang1989 2014-10-10 2016-02-20 10:54:22 by cooper小小
[Vasp&Me ] [已完结]考虑自旋(ISPIN=2)Band Decomposed Chargedensity生成的PARCHG.*.ALL文件 (3/1714) tonglijia 2015-05-22 2016-02-20 07:50:21 by 韩D小希
[热点前沿 ] [已完结]能带反转,有懂的大侠过来解惑解惑!    ( 1 2 ) (10/4405) oscar5667 2014-08-18 2016-02-20 07:23:18 by afan0012
[Vasp&Me ] [已完结]vasp.5.2.12 说明书 (4/2559) stewart1922 2012-02-19 2016-02-20 07:18:57 by a75547020
[MS] [已完结]计算的能带图,有价带超过了费米能级,是什么原因造成··············· (6/1996) 狐狸歪歪 2016-01-22 2016-02-19 23:42:47 by cloverliang
[MS] [已完结]四氧化三钴的晶胞参数 (4/3030) lxk123572 2016-02-17 2016-02-19 17:40:48 by lxk123572
[其他] [已完结]审稿人的问题怎样答(关于IMC) (0/279) lulutiantian 2016-02-19 2016-02-19 08:47:20 by lulutiantian
[资源] [已完结]求本书:Computational Materials Science: An Introduction by June Gunn Lee (0/1213) developmmm 2016-02-18 2016-02-18 23:10:31 by developmmm
[资源] [已完结]UPS HOMO (4/1485) 小兔子是你 2014-01-04 2016-02-18 12:21:16 by 小小小菜鸟88
[Vasp&Me ] [已完结]Compile and Build FFTW3 wrapper routines on MKL (1/477) Nick003 2016-02-17 2016-02-17 15:10:39 by wangwy13
[Vasp&Me ] [已完结]VASP是如何计算出费米能的 (0/434) clifflee 2016-02-17 2016-02-17 14:12:46 by clifflee
[MS] [已完结]在Mn掺杂GaN形成的P型半导体引入本征点缺陷会使带隙如何变化呢? (1/642) 阿娇rital 2016-01-15 2016-02-17 11:35:30 by franch
[MS] [已完结]CASTEP可以对非晶有机物分子进行计算吗? (2/1126) 铁面书生 2016-01-15 2016-02-17 11:33:46 by franch
[MS] [已完结]castep 计算energy结果只有一个 (7/1858) 天外飞鱼 2016-02-07 2016-02-16 17:01:03 by 长空独舞
[Vasp&Me ] [已完结]功函数    ( 1 2 ) (11/1779) scuedu2 2016-02-02 2016-02-16 15:06:50 by 卡开发发
[Vasp&Me ] [已完结]请教,vasp计算,如何使原子弛豫的最终位置在晶格位置上? (0/1019) houyanhui8 2016-02-16 2016-02-16 12:10:15 by houyanhui8
[热点前沿 ] [已完结]VESTA中怎么能调出等高线图的标尺呢,谢谢    ( 1 2 ) (1ST强帖+2)(13/5314) identation 2011-05-01 2016-02-16 08:42:33 by 黄花兽
[MS] [已完结]1 (2/330) happylbg001 2016-02-15 2016-02-15 16:28:50 by happylbg
[MS] [已完结]求助Cd2SnO4 和CdMoO4的cif (0/338) 天外飞鱼 2016-02-15 2016-02-15 08:29:13 by 天外飞鱼
[Vasp&Me ] [已完结]No initial positions read in    ( 1 2 3 ) (25/4471) gmy1990 2011-05-23 2016-02-13 17:55:00 by 用户名zxj
[QE(Pwsc ] [已完结]Error: Too few bands for required ndiag (3/1431) liam3935 2016-02-10 2016-02-12 21:23:53 by fdd096030079
[其他] [已完结]求助审稿人这句话是什么意思,读不明白了 (6/844) lc231001 2016-02-11 2016-02-11 18:54:23 by lc231001
[Vasp&Me ] [已完结]vasp加电场弛豫原子位置很怪异 (5/1720) JJ20 2015-09-15 2016-02-10 04:59:36 by JJ20
[热点前沿 ] [已完结]Silicane静态计算之后利用Bader分析发现两个Si的电荷数居然不等,还相差很大……    ( 1 2 ) (10/1918) 甲斐之虎 2016-01-26 2016-02-07 09:02:52 by lfhuang
[Vasp&Me ] [已完结]关于总能计算 (1/1170) tmacweiwei 2016-01-31 2016-02-07 02:04:58 by 卡开发发
[其他] [已完结]文章审稿意见求助 (1/730) awanker 2016-01-31 2016-02-05 00:25:25 by luzihen
[Vasp&Me ] [已完结]什么样的结构就必须考虑自选极化呢    ( 1 2 ) (10/1228) 707462558 2016-01-28 2016-02-04 10:22:12 by 707462558
[Vasp&Me ] [已完结]表面结构如何考虑磁性问题 (8/1501) xiewei娜 2015-09-13 2016-02-03 21:23:28 by xx4751
[Vasp&Me ] [已完结]对于考虑自旋极化的计算,都要设置哪些参数?弛豫就要开始设置吗? (8/2807) 奔跑的爷们 2013-10-10 2016-02-03 20:53:48 by xx4751
[MS] [已完结]怎么分别画出自旋向上和自旋向下的DOS图    ( 1 2 ) (评阅+1) (19/5725) xuelian172 2011-06-24 2016-02-03 16:24:39 by wuli8
[Vasp&Me ] [已完结]静电势计算 (0/626) 707462558 2016-02-03 2016-02-03 15:15:07 by 707462558
[MS] [已完结]对晶体和有机物分子在晶体解离面的吸附进行计算,Dmol3和CASTEP哪个模块更合适? (5/1240) 铁面书生 2016-02-02 2016-02-03 14:40:38 by 铁面书生
[MS] [已完结]打开软件计算任务时跳出automation出错对话框,急需解决 (0/366) gaokaoheima 2016-02-03 2016-02-03 12:54:15 by gaokaoheima
[MS] [已完结]300金求Materials-Studio 6 for windows安装文件及真实有效的license. (6/855) gaofenglili 2016-01-26 2016-02-02 23:58:03 by gaofenglili
[热点前沿 ] [已完结]计算跃迁积分的第一性软件 (2/923) zhang668 2016-01-30 2016-02-02 10:55:08 by awmc2008
[MS] [已完结]Ge的能带在应力下的变化 (2/410) ustblijia 2016-01-29 2016-02-02 08:33:15 by ustblijia
[QE(Pwsc ] [已完结]Offset!结构优化报错! (0/1267) newyiding 2016-02-01 2016-02-01 22:04:20 by newyiding
[热点前沿 ] [已完结]如何得到异质结中部分原子的能带图 (4/2103) sujie0105 2016-01-29 2016-01-31 14:46:16 by sujie0105
[Wien2k& ] [已完结]【wien2k】 case.list_band的生成 (3/1295) chinagoodnes 2016-01-30 2016-01-31 00:54:04 by ljw4010
[其他] [已完结]编译makefile时一直出错,没生产.o文件 (0/1697) zhang668 2016-01-30 2016-01-30 20:59:28 by zhang668
[Vasp&Me ] [已完结]二维材料结构优化问题 (2/2926) prince1000 2016-01-29 2016-01-30 13:08:35 by prince1000
[Vasp&Me ] [已完结]求助band计算。 (1/1654) greatqi 2016-01-27 2016-01-29 20:56:30 by neweroica
[Vasp&Me ] [已完结]二维材料声子谱问题 (3/1663) prince1000 2016-01-28 2016-01-29 19:31:47 by 123dingyc
[MS] [已完结]求Material Studio软件,4.0版本以上就行 (7/1854) haonan609 2013-03-20 2016-01-28 18:12:28 by shi大大
[Vasp&Me ] [已完结]关于用VASP计算弹性常数的两个问题    ( 1 2 ) (12/5254) Vaucanson 2015-05-17 2016-01-27 19:19:55 by foru110
[Vasp&Me ] [已完结][关贴]paritial charge density 用VESTA作图问题    ( 1 2 ) (11/1722) obaica 2016-01-25 2016-01-27 19:12:18 by obaica
[MS] [已完结]materials studio向Linux提交任务刚算就失败 (9/3099) gexincumt 2012-11-25 2016-01-27 11:52:47 by ksnyxjsc
[MS] [已完结]chosen electronic configurations for generating Pseudopotential这都怎么看出来的 (6/684) 狐狸歪歪 2016-01-25 2016-01-27 10:53:27 by 狐狸歪歪
[Vasp&Me ] [已完结]VASP计算电荷密度出错 (9/4106) 刺尖花杀唄 2015-03-16 2016-01-27 07:49:59 by 不取俗名
[Vasp&Me ] [已完结]请问VASP的OUTCAR文件怎么看算了多少离子步? (3/2457) darknesseye 2016-01-23 2016-01-26 19:45:27 by darknesseye
[Vasp&Me ] [已完结]在的人还多吗,请问有谁知道怎样用VAS计算P键级 (7/1148) 恒静无言 2016-01-24 2016-01-26 09:19:11 by 恒静无言
[MS] [已完结]求教各位:我用MS构建了沸石模型,结果... (5/1386) 海洋kissy 2011-05-06 2016-01-25 22:10:33 by 不取俗名
[MS] [已完结]不同压力下的焓值计算 (8/4217) zzjjungle 2012-03-19 2016-01-25 19:57:14 by dxcharlary
[Vasp&Me ] [已完结]vasp脚本问题    ( 1 2 ) (19/1629) 小雨熊 2016-01-23 2016-01-25 19:37:39 by afan0012
[Vasp&Me ] [已完结]vasp 计算光学性质 (3/1181) yzh_zhu 2016-01-22 2016-01-25 18:45:14 by 707462558
相关版块跳转
查看