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[热点] 售SCI一区T0P文章,我:8O.55.1.O.5.4,科目齐全,可+急 3n8v2C8RimXI 2026-09-15 刚刚
[其他] 有没有虫友用MedeA MaterialsDesign 做第一性原理计算的? (3/1041) developmmm 2016-02-26 2016-02-27 11:47:06 by zyj8119
[Vasp&Me ] [已完结]VASP计算中PBE赝势中Li-sv (0/1590) 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 (5/1522) 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 ) (20/2595) lc231001 2015-12-03 2016-02-27 07:32:55 by sungjen
[Vasp&Me ] [已完结]原子散射因子 (4/1438) 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? (0/378) 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? (0/590) 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 (4/1130) 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 (0/800) 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 ) (10/1988) darknesseye 2016-02-23 2016-02-26 13:21:55 by darknesseye
[Vasp&Me ] [已完结]计算化学势 (6/3099) 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 (1/1085) 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? (6/2083) 韩D小希 2012-12-19 2016-02-25 13:59:15 by wangyan6930
[Vasp&Me ] VASP with GPU support (5/1953) wuli8 2016-02-10 2016-02-24 23:46:09 by luzihen
[版务] ★★★★★2016年02月值日报道贴★★★★★ (评阅+10) (3/642) liliangfang 2016-02-01 2016-02-24 14:56:49 by liliangfang
[其他] 第一性原理 (1/594) 韩彬彬 2016-02-24 2016-02-24 12:44:02 by obaica
[热点前沿 ] 分享石墨烯方面的博士论文和基金结题报告。    ( 1 2 ) (16/2378) lfhuang 2016-02-19 2016-02-24 06:37:36 by lfhuang
[MS] MS中结构优化后castep文件无法下载的问题 (5/1384) 513014736 2014-07-26 2016-02-23 20:44:31 by 卡开发发
[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)(23/6322) 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 (5/1026) ltt19921025 2016-01-21 2016-02-22 19:45:45 by guopu
[Vasp&Me ] 如何构建晶体吸附小分子的模型 (1/878) 千里恒风 2016-02-21 2016-02-22 17:19:21 by OakesQ
[MS] [已完结]Pt的d带吸附前后形状改变的程度代表了什么? (2/445) 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? (0/311) 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 (3/1073) 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? (5/2075) 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 ) (10/1498) chenzhaohui 2015-04-28 2016-02-21 16:11:18 by 0515feng
[其他] [已完结]VASP-BoltzTraP (9/3998) 恰如此时 2015-03-23 2016-02-21 12:34:35 by Ireson
[热点前沿 ] “算”出新材料,再谈第一性原理到底有没有前途?(转)    ( 1 2 ) (13/3698) wuli8 2016-01-18 2016-02-21 08:11:39 by lisaflying
[其他] [已完结]Vesta 建立alpha-Fe2O3的(1,-2,-1) (1/652) minmin_0082003 2016-01-19 2016-02-20 17:45:06 by wuli8
[MS] [已完结]费米能级移动 (2/2579) 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。 (9/3796) 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? (2/810) 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 (3/1520) 小木虫于 2011-04-23 2016-02-20 12:26:00 by 韩D小希
[其他] 哪位大神帮帮忙啊,快急哭了 (0/324) zhangheng521 2016-02-20 2016-02-20 10:56:27 by zhangheng521
[MS] [已完结]MS的DPD模块温度设置问题 (4/1303) 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 (3/1939) 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 ) (10/5080) oscar5667 2014-08-18 2016-02-20 07:23:18 by afan0012
[Vasp&Me ] [已完结]vasp.5.2.12 说明书 (4/2871) stewart1922 2012-02-19 2016-02-20 07:18:57 by a75547020
[热点前沿 ] Qespresso中所用势能的含义 (2/456) lorna639 2016-02-19 2016-02-20 02:17:49 by MilchR
[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··············· (6/2228) 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 (4/3270) 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) (0/350) 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 (0/1272) developmmm 2016-02-18 2016-02-18 23:10:31 by developmmm
[资源] [已完结]UPS HOMO (4/1643) 小兔子是你 2014-01-04 2016-02-18 12:21:16 by 小小小菜鸟88
[Vasp&Me ] vasp计算中的费米能问题 (20/2741) 西山一 2012-12-29 2016-02-17 19:17:45 by 123dingyc
[Vasp&Me ] [已完结]Compile and Build FFTW3 wrapper routines on MKL (1/557) 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 (0/513) 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? (1/732) 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? (2/1403) 铁面书生 2016-01-15 2016-02-17 11:33:46 by franch
[其他] 准备购买一台服务器,做模拟以及第一性原理计算,几万块钱的,请推荐    ( 1 2 ) (16/3745) 存在感 2015-12-14 2016-02-16 17:02:25 by big00fish
[MS] [已完结]castep 计算energy结果只有一个 (7/2161) 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 ) (11/2077) 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? (0/1073) 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)(13/5926) identation 2011-05-01 2016-02-16 08:42:33 by 黄花兽
[MS] [已完结]1 (2/409) happylbg001 2016-02-15 2016-02-15 16:28:50 by happylbg
[MS] [已完结]求助Cd2SnO4 和CdMoO4的cif (0/377) 天外飞鱼 2016-02-15 2016-02-15 08:29:13 by 天外飞鱼
[QE(Pwsc ] 为何找不到espresso中的example? (7/1255) lorna639 2016-01-22 2016-02-13 21:29:31 by 我是飞锅
[Vasp&Me ] [已完结]No initial positions read in    ( 1 2 3 ) (25/5135) 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 (3/1615) liam3935 2016-02-10 2016-02-12 21:23:53 by fdd096030079
[资源] 预测晶体结构的软件:XtalOpt (28/8717) valenhou001 2011-05-12 2016-02-12 19:50:12 by 胸毛100根
[其他] [已完结]求助审稿人这句话是什么意思,读不明白了 (6/1159) 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 (5/1995) JJ20 2015-09-15 2016-02-10 04:59:36 by JJ20
[热点前沿 ] 请问高对称点如何选取啊 (1/2273) lorna639 2016-02-06 2016-02-07 20:00:34 by calos818
[其他] 【转帖】史上最全半导体能带分布图(pdf格式)(未完) (4/1021) wuli8 2010-06-03 2016-02-07 14:19:09 by tsglss
[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 ) (10/2353) 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 (1/1332) tmacweiwei 2016-01-31 2016-02-07 02:04:58 by 卡开发发
[其他] 【活动】第一性原理版LOGO设计有奖征集【严禁灌水!】    ( 1 2 3 4 ) (评阅+10) (32/5996) youzhizhe 2011-05-19 2016-02-06 18:47:29 by onanosem
[其他] 会议通知:第9届计算纳米科学与新能源材料国际研讨会 (3/1158) cnnem2016 2016-02-04 2016-02-06 00:32:32 by UsualJenet
[其他] [已完结]文章审稿意见求助 (1/812) 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 ) (10/1532) 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 (8/1856) 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? (8/3337) 奔跑的爷们 2013-10-10 2016-02-03 20:53:48 by xx4751
[热点前沿 ] Li在W或者Mo表面吸附问题    ( 1 2 ) (13/1602) 616291347 2016-02-02 2016-02-03 16:44:23 by jymm
[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) (19/6323) xuelian172 2011-06-24 2016-02-03 16:24:39 by wuli8
[Vasp&Me ] [已完结]静电势计算 (0/692) 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? (5/1546) 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 (0/449) 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. (6/1051) 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 (2/1032) 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 (2/486) ustblijia 2016-01-29 2016-02-02 08:33:15 by ustblijia
[QE(Pwsc ] [已完结]Offset!结构优化报错! (0/1307) 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 (4/2358) sujie0105 2016-01-29 2016-01-31 14:46:16 by sujie0105
[Wien2k& ] [已完结]【wien2k】 case.list_band的生成 (3/1612) chinagoodnes 2016-01-30 2016-01-31 00:54:04 by ljw4010
[版务] ★★★★★2016年01月值日报道贴★★★★★ (评阅+10) (7/1089) liliangfang 2016-01-06 2016-01-30 21:19:04 by ljw4010
[其他] [已完结]编译makefile时一直出错,没生产.o文件 (0/1800) 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 (2/3115) prince1000 2016-01-29 2016-01-30 13:08:35 by prince1000
[Vasp&Me ] [已完结]求助band计算。 (1/1825) 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 (3/1886) prince1000 2016-01-28 2016-01-29 19:31:47 by 123dingyc
[Vasp&Me ] 交互关联泛函CA,PBE,LMKLL(DF2)计算分子吸附能比较 (12/1202) yangjun102 2016-01-27 2016-01-29 10:14:01 by yangjun102
[MS] [已完结]求Material Studio软件,4.0版本以上就行 (7/2248) haonan609 2013-03-20 2016-01-28 18:12:28 by shi大大
[其他] 熵致有序 (5/1876) wangchenchao 2016-01-26 2016-01-28 14:10:25 by wangchenchao
[Vasp&Me ] VASP 计算结果的合理性如何评判    ( 1 2 ) (17/1997) lvxinyuabc 2016-01-27 2016-01-28 13:44:38 by gander
[Vasp&Me ] [已完结]关于用VASP计算弹性常数的两个问题    ( 1 2 ) (12/6106) 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 ) (11/2027) obaica 2016-01-25 2016-01-27 19:12:18 by obaica
[QE(Pwsc ] QE安装问题 (7/2578) lorna639 2016-01-23 2016-01-27 18:17:36 by wobure
[MS] [已完结]materials studio向Linux提交任务刚算就失败 (9/3618) 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 (6/840) 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 (9/4406) 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? (3/2701) darknesseye 2016-01-23 2016-01-26 19:45:27 by darknesseye
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