24小时热门版块排行榜    

管理团队 (金币库 94489.2 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] 售SCI一区T0P文章,我:8.O.55.1.O.54,科目齐全,可+急 ELBZ6WwEaRj6 2026-11-06 刚刚
[MS] [已完结]MS CASTEP几何优化后,模型显示发生变化,怎么调整,或是哪里出了问题 (6/1819) orwellyang 2016-01-14 2016-01-15 15:45:05 by orwellyang
[Wien2k& ] [已完结]如何使用TD-DFT计算分子激发态的几何结构? (1/1644) DFPT 2012-12-23 2016-01-15 12:47:06 by cuixueyan
[其他] [已完结][关贴]请教pwscf安装问题 (6/939) qdc19800214 2016-01-12 2016-01-15 10:12:11 by Ireson
[MS] [已完结]MS中内嵌分子之后如何还原空间群及对称性 (0/786) qq112 2016-01-15 2016-01-15 09:37:57 by qq112
[Vasp&Me ] [已完结]【哪位详细教在下一下,怎样建二维材料界面的模型?】 (5/1925) yebitai 2015-10-13 2016-01-15 07:19:19 by 方田半亩~
[Siesta& ] [已完结]求Atomistix ToolKit最新license (1/1188) 371131990 2016-01-14 2016-01-14 22:07:33 by guohuazhong
[Siesta& ] [已完结]ATK中的非共线磁矩计算 (0/578) gradius 2016-01-14 2016-01-14 21:35:06 by gradius
[MS] [已完结]第一性原理切表面UV的调节 (3/1645) 蓝色多瑙河丁 2016-01-10 2016-01-14 20:35:47 by 蓝色多瑙河丁
[MS] [已完结]各个方向添加长度 像晶胞那样 (2/535) 蓝色多瑙河丁 2016-01-13 2016-01-14 20:31:42 by 蓝色多瑙河丁
[Vasp&Me ] [已完结][关贴]用VASP计算含有O缺陷的Ga2O3结构优化的问题 (0/908) tcheng92 2016-01-14 2016-01-14 15:19:49 by tcheng92
[Siesta& ] [已完结]新人求助安装siesta (3/1092) yiwuzhuxiang 2016-01-11 2016-01-14 14:49:18 by yiwuzhuxiang
[QE(Pwsc ] PWSCF计算吸附分子在表面的吸附能时,需不需要做BSSE基组校正? (0/431) voleyes 2016-01-14 2016-01-14 12:08:03 by voleyes
[Vasp&Me ] [已完结]有关ZnO的能带问题,大神们帮帮忙哈 (6/2558) lan784846970 2013-10-29 2016-01-14 07:04:21 by dearashley
[MS] [已完结]如何确定自旋劈裂宽度    ( 1 2 ) (10/1838) Yolanda7 2012-04-27 2016-01-14 06:44:26 by pangyuyu
[其他] [已完结]谁知道Cluster Variation Method (CVM)软件 (6/1072) xh512 2012-04-28 2016-01-14 06:15:12 by zhutao9527
[MS] [已完结]新人求助各位前辈!!! (1/458) bzdbnm 2016-01-14 2016-01-14 01:21:19 by bzdbnm
[Vasp&Me ] [已完结]VASP做PARCHG计算时,PARCHG文件里面全是0,什么原因? (1/1807) 灰色的小白兔 2016-01-13 2016-01-13 22:10:22 by 灰色的小白兔
[其他] 请教Crystallography Open Database的使用方法 (6/6005) xxxxxxxfc 2014-07-14 2016-01-13 18:33:01 by dai087320
[Vasp&Me ] [已完结]vasp键级(Bond Order)计算相关知识求助 (2/3268) Jiansh 2016-01-12 2016-01-13 15:24:10 by 灰色的小白兔
[MS] 【求助】MS-CASTEP计算不能进行 (13/3655) zhaostar03 2011-03-09 2016-01-13 13:15:10 by ljyang320
[MS] [已完结]用MS构建晶胞问题,求帮助!! (6/1326) bujiesan 2015-12-25 2016-01-13 09:50:13 by 狐狸歪歪
[Vasp&Me ] [已完结]怎么在INCAR设置不同Ni原子的不同MAGMOM (2/1022) 平敦盛Chem 2016-01-10 2016-01-12 23:33:37 by chimegreen
[其他] [已完结]awk 编程 (8/938) 1787487804 2016-01-11 2016-01-12 20:36:25 by goodluck1982
[MS] 关于光学性能横坐标单位nm-eV的转换问题 (17/5081) Tonisam 2014-09-26 2016-01-12 19:07:35 by wangyan6930
[QE(Pwsc ] [已完结]变胞计算!结构优化!出错! (0/1852) newyiding 2016-01-12 2016-01-12 18:38:21 by newyiding
[其他] 怎么用高斯09算黄昆因子?    ( 1 2 ) (16/2270) 暖暖的晴空 2015-12-28 2016-01-12 17:36:03 by muxijiao
[热点前沿 ] 自旋波 (1/786) 嗨王and娜娜 2013-10-30 2016-01-12 17:15:15 by 羞答答的小猪
[热点前沿 ] [已完结]为什么经常研究Cu(111)表面的问题? (2/2141) aaron5235 2016-01-12 2016-01-12 16:57:48 by aaron5235
[其他] [已完结][关贴]torque作业提交 (0/320) taofumu 2016-01-12 2016-01-12 16:24:16 by taofumu
[MS] [已完结]温度对金属材料微观组织结构和性能影响 (1/707) cathy911 2016-01-04 2016-01-12 09:50:58 by cathy911
[Vasp&Me ] 德拜温度有什么用? (9/5098) ym23 2013-10-07 2016-01-12 08:36:38 by 微露晨曦yq
[Vasp&Me ] VASP MD 模拟Fe的相变 (6/2522) 凌云志123 2015-11-30 2016-01-11 20:07:24 by 凌云志123
[其他] [已完结]算拓扑绝缘体边缘态 SOC strength 问题 (1/1446) 人人余yan 2016-01-04 2016-01-11 18:14:08 by gaoheng1015
[其他] [已完结]【高斯计算】要计算过渡族原子团簇与CO小分子相互作用,怎么构建输入文件? (1/543) cflsun2012 2016-01-11 2016-01-11 16:42:47 by cflsun2012
[Vasp&Me ] [已完结]重金求大神告诉考虑SOC情况下的态密度算出来后如何提取数据作图?    ( 1 2 ) (17/2505) obaica 2016-01-05 2016-01-11 14:53:17 by busstop
[资源] [已完结]侯博士有一个教程有关算弹性常数的.求教程~ (1/992) hit_yu 2016-01-10 2016-01-11 11:57:15 by 漫天飘雪
[MS] [已完结]各位虫友,有朋友知道MS可以用castep计算电池Pt电极的极化曲线吗? (0/358) huaiyatou2 2016-01-11 2016-01-11 10:38:18 by huaiyatou2
[Vasp&Me ] [已完结]关于能带计算:单胞能带与原胞能带 (金币≥65535) (VIP≥65535)(0/79) 对马拉二胡 2016-01-11 2016-01-11 10:27:54 by 对马拉二胡
[MS] 建超晶包 (7/819) heminyou1111 2016-01-11 2016-01-11 10:24:57 by heminyou1111
[Wien2k& ] 【求助】形成能和结合能的物理意义 (6/6631) yuxc 2009-04-23 2016-01-11 09:53:07 by jeepmmr
[Vasp&Me ] [已完结]有谁能帮我分析下图问题?谢谢啊 (5/1484) darknesseye 2016-01-08 2016-01-10 22:36:09 by darknesseye
[Vasp&Me ] [已完结]vasp在集群上进行截断能测试时如何写输入文件 (3/1423) lirui1029 2012-04-09 2016-01-10 20:55:06 by gowoaini131
[Vasp&Me ] [已完结]单层氮化硼,愁的睡不着了,一直想文献文献    ( 1 2 ) (16/2127) 人人余yan 2014-04-17 2016-01-10 19:39:07 by 人人余yan
[其他] VASP计算的掺杂体系,能带图中如何准确的判定原来不掺杂体系的价带顶位置 (3/1744) mashuai222 2016-01-07 2016-01-10 18:27:19 by wujianxinfa
[其他] 新手学习密度泛函理论,求推荐入门书 (37/4318) 0610240 2015-11-10 2016-01-10 17:13:14 by guoyilv
[Vasp&Me ] [已完结][关贴]二维体系加电场的ISIF取2还是3??? (0/2250) bjwang 2016-01-10 2016-01-10 14:38:17 by bjwang
[MS] 请问各位大神有基于GPU做计算的MS7.0吗 (3/710) invisibility 2016-01-10 2016-01-10 09:49:30 by invisibility
[QE(Pwsc ] [已完结]关于输入文件中K-point的设置问题 (3/2295) 骑英奔腾 2013-01-03 2016-01-09 21:19:07 by gowoaini131
[QE(Pwsc ] [已完结]pwscf中的动力学矩阵的单位 (9/2258) dhc198611 2012-12-22 2016-01-09 18:21:08 by xin0408
[MS] [已完结]计算Cl-在Fe表面吸附问题时体系加电荷方法    ( 1 2 3 ) (27/5106) kattygirl 2011-12-08 2016-01-09 12:47:39 by Friday
[MS] 计算新手,想问问ms还有castep能算拉曼谱吗?怎么算 (1/742) szpeng 2016-01-09 2016-01-09 12:38:12 by 天地一痕
[MS] [已完结]布局分析 (4/865) youziyouzi 2013-04-24 2016-01-09 07:21:13 by cheng二江
[MS] [已完结]虚晶近似(VCA)法能不能说明一定问题, 能推荐几篇使用虚晶近似计算的文献吗,谢谢拉    ( 1 2 ) (13/2827) 狐狸歪歪 2016-01-02 2016-01-08 21:26:21 by 狐狸歪歪
[Vasp&Me ] [已完结]请问如何在大型机上提交vasp的测试脚本? (3/2271) jugengfans 2015-05-18 2016-01-08 21:10:51 by gowoaini131
[其他] [已完结]求助a-(OH)2的PDF卡片 (0/422) maoshanjun 2016-01-08 2016-01-08 19:14:21 by maoshanjun
[资源] Jan-29-2013-VESTA 3.1.3.for win。mac。linux·····    ( 1 2 ) (55/4034) Illusionist 2013-02-01 2016-01-08 14:22:39 by 15340668767
[MS] [已完结]计算所得DOS PDOS图使用高斯函数扩展,与XPS实验结果对比,请问怎样扩展 (3/984) 狐狸歪歪 2016-01-07 2016-01-08 14:20:45 by 狐狸歪歪
[MS] [已完结]求助!MS切面时提示 enter three numeric values ,求大神帮忙! (9/3332) Water_0423 2014-08-07 2016-01-08 13:46:32 by 蓝色多瑙河丁
[Vasp&Me ] [已完结]该怎么计算计算金属与半导体接触的肖特基势垒 (1/2154) qwnhm 2016-01-08 2016-01-08 11:02:54 by wwyww
[Vasp&Me ] [已完结]VASP优化一个有机分子的相关问题求教! (0/788) darknesseye 2016-01-08 2016-01-08 10:49:24 by darknesseye
[MS] [已完结]Bandstru.castep中的Hirshfeld Charge (e)是什么意思? (2/3074) liuy1235 2011-06-24 2016-01-08 06:58:25 by 风中的雲
[Vasp&Me ] VASP关于MIX的关键词是什么意思,有什么优点呢? (0/754) Schweser 2016-01-07 2016-01-07 23:44:58 by Schweser
[MS] [已完结]优化后体系能量的最小值    ( 1 2 ) (16/2797) cheng二江 2015-12-04 2016-01-07 22:32:12 by cheng二江
[Vasp&Me ] [已完结]k-mesh测试速度问题 (0/498) darknesseye 2016-01-07 2016-01-07 21:01:11 by darknesseye
[Vasp&Me ] [已完结]分子动力学中的动能单位K是什么意思 (7/2579) 凌云志123 2016-01-05 2016-01-07 19:13:53 by 凌云志123
[Vasp&Me ] [已完结]GW准粒子计算出错 (4/1086) MR.L.413 2016-01-07 2016-01-07 19:05:49 by y1ding
[热点前沿 ] [已完结]拓扑不变量Z2的普适计算 (5/2118) qinform 2013-09-12 2016-01-07 16:55:37 by qinform
[QE(Pwsc ] 利用ph.x计算的时候,出现以下错误,不知道各位大神遇到过没 (0/1049) Geniusnhao 2016-01-07 2016-01-07 16:37:18 by Geniusnhao
[Vasp&Me ] [已完结]自旋軌道耦合的能帶結構計算一定需要自洽的自旋軌道耦合CHGCAR嗎? (0/408) limurphy 2016-01-07 2016-01-07 07:13:39 by limurphy
[其他] 投票:  [已完结]fhi98PP安装问题 (4/1535) jfgood 2014-04-20 2016-01-06 22:13:33 by mywai520
[其他] [已完结]关于解离能厽问题 (0/344) 1207150929 2016-01-06 2016-01-06 19:24:22 by 1207150929
[其他] [已完结]哪位高手帮忙指点一下PHYSICAL REVIEW B75, 172108 2007里面,Ri是怎么得到的谢谢! (1/381) 夏释然 2016-01-06 2016-01-06 17:30:02 by dxcharlary
[热点前沿 ] [已完结]HSE06计算能带时,第一步preconverge with standard DFT的目的是什么? (2/983) gaoenlai110 2016-01-06 2016-01-06 16:04:33 by gaoenlai110
[资源] [已完结]求硼的同素异构体的晶体结构? (0/335) zhlhhc 2016-01-06 2016-01-06 14:40:20 by zhlhhc
[Siesta& ] [已完结]新人求助 (1/610) 子水水 2016-01-05 2016-01-06 13:32:26 by charleslian
[MS] [已完结]故障求助 (2/431) wizxj 2016-01-05 2016-01-06 13:22:55 by wizxj
[Vasp&Me ] 如何处理在体结构中掺杂小原子(如B,N,C等)并做结构弛豫? (39/7873) fzuvivi 2011-12-19 2016-01-06 13:07:54 by 新月妃
[Vasp&Me ] [已完结]vasp加电场的计算    ( 1 2 ) (14/6732) byin 2011-07-05 2016-01-06 12:40:24 by Li小喵
[MS] [已完结]dmol3算出来的能垒是负值?    ( 1 2 ) (12/2311) windowtt 2016-01-03 2016-01-06 09:31:01 by windowtt
[Abinit] [已完结]水团簇 经验势 (1/670) 孤傲隐者 2012-03-12 2016-01-06 06:51:39 by SZM南城无北
[MS] [已完结]最近做Castep优化时经常出问题,求解决 (6/2213) amition 2012-09-29 2016-01-06 06:40:34 by Natsume15142
[Vasp&Me ] [已完结]phonopy安装出现了问题,运行不了,求大家帮帮忙。 (2/942) xiewuhua 2016-01-05 2016-01-06 01:01:09 by binarec
[热点前沿 ] [已完结]求苯环(c6h6)和萘(c10h8)的能隙(band gap) (1/634) qqll369 2015-12-29 2016-01-05 22:40:29 by cquccc
[Vasp&Me ] [已完结]稳定表面终端的选择 (0/461) Am Melody 2016-01-05 2016-01-05 21:59:48 by Am Melody
[Siesta& ] [已完结][关贴]新人求助 (0/312) 子水水 2016-01-05 2016-01-05 17:19:29 by 子水水
[Siesta& ] [已完结][关贴]新人求助 (0/419) 大红帽 2016-01-05 2016-01-05 17:09:32 by 大红帽
[Vasp&Me ] [已完结]求四方中用VRH模型求解体模量和切变模量的关系式 (0/698) zhengbohan 2016-01-05 2016-01-05 17:00:00 by zhengbohan
[资源] [已完结]boltztrap从哪里下载求帮助 (4/2398) wyzqmc 2016-01-04 2016-01-05 16:44:43 by wyzqmc
[Vasp&Me ] [已完结]DFPT=phonopy计算错误band.conf not found (4/2077) calos818 2016-01-03 2016-01-05 14:07:07 by dxcharlary
[Vasp&Me ] 自旋軌道耦合的自洽計算需要幾步電子步才能收斂? (4/778) limurphy 2016-01-04 2016-01-05 11:15:46 by limurphy
[热点前沿 ] 第一性原理和相场哪个更实用?    ( 1 2 ) (13/1838) 逢书啃儒 2015-10-20 2016-01-05 08:59:26 by yqlong
[Vasp&Me ] 关于 ZnO(0001)面 (5/1777) initio 2016-01-02 2016-01-05 06:23:51 by wwyww
[Vasp&Me ] [已完结]谁能简单解释一下结构的不可约表示,例如比较常见的A2u,Eu (0/321) suomary 2016-01-04 2016-01-04 22:05:50 by suomary
[Vasp&Me ] [已完结]带电荷的有机基团dipole怎么表征 (0/467) 我想遇见你 2016-01-04 2016-01-04 18:03:21 by 我想遇见你
[MS] [已完结]过渡金属表面的气体吸附 (4/1658) zhouyanan91 2015-03-13 2016-01-04 13:49:52 by zhouyanan91
[热点前沿 ] 了解凝聚态物理拓扑的请进! (8/2132) fansy21 2015-05-30 2016-01-04 13:09:35 by Cristinao_DW
[QE(Pwsc ] [关贴]QE输入文件如何设置啊 (2/1840) lorna639 2015-12-31 2016-01-04 08:50:33 by damao4361556
[Vasp&Me ] [已完结]静态自洽过程不收敛 (9/4632) 2415092326 2016-01-02 2016-01-04 08:26:10 by 2415092326
相关版块跳转
查看