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[热点] 救命帖 xiaoyu2022 2026-01-23 刚刚
[其他] [已完结]diamond可以做解理表面吗? (0/240) 问天麦饼 2015-02-21 2015-02-21 09:43:12 by 问天麦饼
[Vasp&Me ] [已完结]诚心求教:一般的能量指的是【驰豫后】的还是【SCF自洽后】的?    ( 1 2 ) (11/1718) 一川烟草 2015-02-13 2015-02-20 15:06:40 by skydark
[已完结]第一性原理做相转变 (8/1293) chendongneu 2015-02-11 2015-02-19 16:50:17 by UCBcoming
[其他] [已完结]求助银与氨的络合物的pC-pH图 (1/1235) zhouweiweizi 2015-02-17 2015-02-19 10:05:58 by UCBcoming
[资源] [已完结]关于丙酸催化燃烧 (2/599) UCBcoming 2015-02-17 2015-02-18 18:11:46 by UCBcoming
[Vasp&Me ] [已完结]求助: VASP Relaxation & Band structure calculation of alpha-Al2O3 (6/1180) klwang 2015-02-02 2015-02-17 14:12:14 by klwang
[Vasp&Me ] [已完结]VASP5.2计算光学完整路径 (3/1084) young158 2015-02-16 2015-02-16 18:01:55 by young158
[Vasp&Me ] [已完结]vasp计算中NGX,NGY,NGZ对几何结构优化影响大吗? (2/5217) 378287892 2015-02-13 2015-02-16 17:02:39 by wuli8
[MS] [已完结]Castep计算电子密度问题 (1/870) diezhuzhu 2015-02-10 2015-02-15 13:24:28 by njuedu007
[Vasp&Me ] [已完结]自旋非极化与自旋极化的pdos问题 (2/1855) forestwolf9291 2015-02-13 2015-02-14 13:10:04 by KalaShayminS
[Vasp&Me ] [已完结]吸附以后,发生了化学反应,而且知道生成物,请问,如何用第一性原理从理论上证明? (3/763) houyanhui8 2015-02-11 2015-02-12 19:48:41 by 鹰羽龙
[Vasp&Me ] [已完结]如果要做dipole correction, super cell 只能是立方的吗? (1/764) stephenew 2015-02-11 2015-02-11 12:28:14 by KalaShayminS
[MS] [已完结]表面有机吸附在溶液中反应模型 (0/341) linchongzhi 2015-02-11 2015-02-11 10:38:34 by linchongzhi
[Vasp&Me ] [已完结]88个原子的单斜体系的声子计算,消负频 (2/590) yanrong_88 2015-01-25 2015-02-10 18:13:13 by yanrong_88
[MS] [已完结]用MS计算红外光谱 (0/997) yyj0510 2015-02-10 2015-02-10 16:24:52 by yyj0510
[Vasp&Me ] [已完结]利用VASP计算砷化镓空位团簇缺陷,如何计算缺陷的形成能? (3/1056) girl1202 2015-02-10 2015-02-10 15:34:38 by 鹰羽龙
[Vasp&Me ] [已完结]求助:vasp计算能带在origin作图时候如何找到高对称点在X轴的具体坐标位置? (2/3893) 从零开始000 2015-02-09 2015-02-10 10:39:11 by xhzha
[MS] [已完结]MS计算团簇能隙问题 (2/796) girl1202 2015-02-07 2015-02-10 08:44:59 by girl1202
[MS] [已完结]MS7.0 CASTEP下多线程计算就报错 (3/730) hs7474974 2014-04-22 2015-02-10 01:40:27 by 布布狗
[MS] [已完结]Castep计算后,数据不能直接从服务器下载 (0/719) cococat951 2015-02-09 2015-02-09 10:31:47 by cococat951
[Vasp&Me ] [已完结]VASP relax 稀土掺杂alpha-Al2O3,收敛随core的数目变化 (0/279) klwang 2015-02-09 2015-02-09 09:20:02 by klwang
[Vasp&Me ] [已完结]几何结构优化时出现以下问题,怎么回事?求助,谢谢! (3/1312) 378287892 2015-02-07 2015-02-09 07:38:23 by 378287892
[MS] [已完结]MS6.1撤销键Undo一直无法使用,求大神 (0/734) 其实会很在意 2015-02-08 2015-02-08 16:58:58 by 其实会很在意
[MS] [已完结]用Dmol3算HUMO、LUMO时出现问题,求大神帮忙! (0/873) magic0517 2015-02-08 2015-02-08 10:41:18 by magic0517
[Siesta& ] [已完结]Siesta 3.1编译出错,按照张老师的视频进行的,麻烦大家帮帮忙,谢谢。 (4/1380) huangpu2009 2013-04-02 2015-02-07 18:53:23 by ouyangyulou
[MS] [已完结]求助,用MS计算了频率,如何查看其振动模式 (0/713) 向日葵微笑 2015-02-07 2015-02-07 10:18:53 by 向日葵微笑
[Vasp&Me ] [已完结]请问考虑自旋时,parchg内容的含义是什么? (2/932) 嘻嘻哈哈yuan 2015-02-04 2015-02-07 03:56:49 by jpchou
[MS] [已完结]求MS6.0 for linux (2/634) cindylove 2015-02-06 2015-02-06 19:28:27 by ljw4010
[其他] [已完结]这个纤锌矿为什么只有6个光学支?    ( 1 2 ) (评阅-10) (10/1639) 改王之王 2011-07-19 2015-02-06 19:06:30 by tsglss
[Vasp&Me ] [已完结]求助,HSE计算中,输出文件vasp.out里ROT什么意思? (0/613) wangjl712 2015-02-06 2015-02-06 17:34:30 by wangjl712
[Vasp&Me ] [已完结]用phonon进行LO/TO spliting计算 (0/878) wangyujia 2015-02-06 2015-02-06 16:13:05 by wangyujia
[MS] [已完结][关贴]求助巯基乙酸的分子结构图(球棍模型图) (0/1062) 873764600 2015-02-06 2015-02-06 12:55:57 by 873764600
[MS] [已完结]求MS6.0 win和linux安装包和可用的license (4/821) yishixiaosa 2015-02-05 2015-02-06 09:53:42 by wd12309812
[Vasp&Me ] [已完结]第一性原理计算文章投稿求助    ( 1 2 ) (14/2094) xs1258 2015-02-02 2015-02-06 09:33:25 by liuxiaocunde
[Siesta& ] [已完结]siesta 优化出现问题 (0/766) jiji851 2015-02-05 2015-02-05 19:40:32 by jiji851
[MS] [已完结]Material studio 6.1 无法导入模型(球棍) (0/958) Marsxt 2015-02-05 2015-02-05 15:23:02 by Marsxt
[Vasp&Me ] [已完结]小体系水分子MD计算参数怎样设置合适 (3/887) 欧阳平平 2015-02-03 2015-02-05 13:14:25 by hakuna
[Vasp&Me ] [已完结]体相和表面做应变 (8/1934) 菲顶顶 2015-01-31 2015-02-04 21:38:22 by 菲顶顶
[MS] [已完结]Dmol3如何实现沿某一方向优化晶包 (4/608) 小虫_sang 2015-02-03 2015-02-04 21:06:15 by 小虫_sang
[MS] [已完结]castep计算两个铝离子能量失败的困惑! (0/814) 15216105346 2015-02-04 2015-02-04 14:47:03 by 15216105346
[Vasp&Me ] [已完结]金属合金的态密度图比较 (1/1268) fyc801 2014-12-22 2015-02-04 14:43:06 by vallen
[Vasp&Me ] [已完结]VASP无法无法自定义K点 (3/745) yysskk 2014-06-17 2015-02-04 13:28:47 by 天罡寒星
[其他] [已完结]论文翻译求助 (2/449) 农夫夫 2015-02-04 2015-02-04 11:47:39 by 孙远慧
[热点前沿 ] [已完结]求助申请北美研究生理论计算方面 (4/677) xiemeigongzi 2015-02-02 2015-02-04 02:59:01 by xiemeigongzi
[MS] [已完结]MS中PROJECT显示问题 (0/812) 382124153 2015-02-03 2015-02-03 21:10:39 by 382124153
[MS] [已完结]大家有谁知道在MS里面把原子变的模糊一点呢??谢谢大家啦~~~ (4/711) hjl89 2015-02-02 2015-02-03 18:17:11 by magicmonk
[Vasp&Me ] [已完结]vasp编译错误 (2/857) lightwlj 2015-02-03 2015-02-03 16:37:44 by lightwlj
[MS] [已完结]第一布里渊区中心点的选择与调整    ( 1 2 ) (10/3341) sandf 2015-01-31 2015-02-03 14:59:07 by sandf
[Vasp&Me ] [已完结]求助:vasp计算小团簇熔点的multiple-histogram method (0/471) 1243946679 2015-02-03 2015-02-03 12:52:27 by 1243946679
[Vasp&Me ] [已完结]如何删除ifort编译器?    ( 1 2 ) (16/2342) haowenping 2011-06-08 2015-02-03 12:00:16 by cjxxjc729
[Siesta& ] [已完结]运行denchar的时候无法读取输入坐标 (1/546) libiao1990 2015-02-02 2015-02-03 10:31:05 by libiao1990
[MS] [已完结]castep结构优化,晶胞参数变化较大的原因? (4/1849) hedonistful 2014-12-03 2015-02-03 06:07:32 by chimegreen
[其他] [已完结]d-band center 如何变化 (6/1931) jianxiao 2014-01-08 2015-02-02 18:29:02 by vallen
[Vasp&Me ] [已完结]关于VASP中MAGMON的磁矩设置问题 (6/5322) 甜甜开心 2014-03-12 2015-02-02 17:54:21 by chimegreen
[热点前沿 ] [已完结]求BiFeO3(BFO)的建模结构,谢谢。 (4/1622) gougou531 2011-11-30 2015-02-02 15:39:03 by kingjin1985
[其他] [已完结]single particle electron energy state of the defect 是什么 (2/400) windsuk2011 2015-02-01 2015-02-02 10:08:54 by windsuk2011
[MS] [已完结]material studio建模型后,是用模型生成的 XRD图谱与标准卡片比对,吻合才算对么 (3/900) zhenglijun-8 2015-01-30 2015-02-02 09:49:50 by zhenglijun-8
[Vasp&Me ] [已完结]求助VASP两个问题 (1/911) 计算化学新人 2015-01-31 2015-02-02 08:21:05 by 计算化学新人
[Vasp&Me ] [已完结]vasp安装错误求助 (1/452) nanost 2015-02-01 2015-02-02 00:20:39 by nanost
[MS] [已完结]求助!MS的Forcite动力学优化后,貌似结构文件没有变化啊 (0/1116) 348731264 2015-02-01 2015-02-01 19:26:33 by 348731264
[MS] [已完结]求助Se这种分子的cohesive energy在MS中怎么计算? (0/604) 513014736 2015-02-01 2015-02-01 15:07:41 by 513014736
[MS] [已完结]只写优化的参数设置项,几乎很少给出scf收敛的情况, (6/560) tsglss 2015-01-31 2015-02-01 08:45:45 by 未岸亡灵
[Vasp&Me ] [已完结]VASP5.3并行安装时报错,求大神指点    ( 1 2 ) (19/4621) pinwei2014 2014-02-27 2015-02-01 06:55:39 by hellrose
[MS] [已完结]castep 计算两个铝离子势能总是出错! (2/931) 15216105346 2015-01-30 2015-01-31 22:03:46 by 15216105346
[Vasp&Me ] [已完结]vasp安装vtstcode时要不要对之前编译好的vasp执行make clean (1/1027) dingniu2 2015-01-31 2015-01-31 20:03:19 by 未岸亡灵
[Vasp&Me ] [已完结]画完能带图之后处理    ( 1 2 ) (14/1605) tsglss 2013-06-27 2015-01-31 18:32:38 by tsglss
[MS] [已完结]请问,哪位高人帮我解释一下异质结和量子阱之间的区别呀?谢谢 (9/1289) tsglss 2014-10-28 2015-01-31 18:31:59 by tsglss
[MS] [已完结]安装时出现问题,急需解决! (4/494) s044154lyg 2015-01-29 2015-01-31 17:09:23 by Ivy286
[Vasp&Me ] [已完结]表面结构加vdw计算表面能    ( 1 2 ) (11/1291) 菲顶顶 2015-01-26 2015-01-31 15:32:19 by 菲顶顶
[Vasp&Me ] [已完结]vasp编译出错 (1/323) 如花和小宝 2015-01-30 2015-01-31 09:57:19 by hybren
[Vasp&Me ] [已完结]菜鸟求助:VASP能带计算问题 (8/1299) bianyuan2680 2015-01-29 2015-01-30 17:22:21 by bianyuan2680
[Vasp&Me ] [已完结]GW近似的计算速度快么?最多计算多少个原子? (7/3452) 发光的橘子 2011-06-23 2015-01-30 16:44:22 by luzihen
[Vasp&Me ] [已完结]vasp安装ifort: command line remark #10148: option '-lowercase' not supported (1/3711) dingniu2 2015-01-30 2015-01-30 14:52:50 by KalaShayminS
[Vasp&Me ] [已完结]0GPa, 0K时能垒为0.023eV/atom, 300K时会反应吗? (4/951) 对马拉二胡 2015-01-29 2015-01-30 11:31:34 by 对马拉二胡
[Vasp&Me ] [已完结]求助关于偶极修正的问题! (1/849) stephenew 2015-01-28 2015-01-30 11:26:46 by stephenew
[MS] [已完结]大神帮忙,看我的模型对否,可以用么? (5/629) zhenglijun-8 2015-01-29 2015-01-30 10:22:36 by zhenglijun-8
[MS] [已完结]急急急!求教materials studio 中castep模块计算能量问题! (2/2163) 小蟒Andy 2015-01-29 2015-01-30 09:17:29 by 小蟒Andy
[其他] [已完结]如何能自动掌握自己研究方向的及时动态? (1/1001) 果果果莹莹莹 2015-01-29 2015-01-29 20:10:44 by aibude163
[MS] [已完结]请问掺杂形成能如何计算呢? (1/2307) gdwxky 2015-01-29 2015-01-29 11:18:04 by 未岸亡灵
[Wien2k& ] [已完结]wien2k并行.machines文件怎么写?    ( 1 2 ) (13/2862) wswangs 2015-01-26 2015-01-28 21:28:33 by ljw4010
[其他] [已完结]求助-计算几个化学键的BDE    ( 1 2 ) (11/2870) 汶水长流 2015-01-27 2015-01-28 19:07:50 by chiweijie
[MS] [已完结]用castep计算TiO2表面能和吸附能 (4/3941) leachmond 2011-12-11 2015-01-28 18:28:54 by 我爱砖头
[Vasp&Me ] [已完结]求助:VASP计算广义层错能GSFE的方法问题是否有误? (3/1755) 鲤鱼飞 2013-06-17 2015-01-28 12:16:03 by shuoshuohome
[Vasp&Me ] [已完结]计算出极化强度矢量后,怎么判断它是沿哪个晶向?(如[111],[001]) (5/1727) donggaomin 2011-06-18 2015-01-28 11:47:25 by liutaifeng
[其他] [已完结]求关于Y单质在不同压力下的结构的文献或是结构数据 (0/215) diandianer 2015-01-28 2015-01-28 11:04:34 by diandianer
[其他] [已完结]VESTA无法画出正确的配位多面体 (1/2795) cruiser0631 2015-01-27 2015-01-28 10:42:59 by fzx2008
[Vasp&Me ] [已完结]用PBS提交任务出错,请各位高手帮忙指点一下。谢谢大家~~ (0/1365) hjl89 2015-01-28 2015-01-28 08:41:24 by hjl89
[MS] [已完结]怎么用castep计算ZnO的光学属性,新手入行,有个稍具体的步骤最好 (0/313) 我爱砖头 2015-01-27 2015-01-27 21:14:20 by 我爱砖头
[Vasp&Me ] [已完结]POTCAR文件的选取问题 (0/1192) sunyj1409 2015-01-27 2015-01-27 20:07:09 by sunyj1409
[Vasp&Me ] [已完结]如何较为准确的获得力常数矩阵? (3/2992) thuabalone 2013-12-16 2015-01-27 19:40:13 by 蓝莓微积分
[Vasp&Me ] [已完结]已知反应能垒,可不可以求反应温度? (4/1251) 对马拉二胡 2015-01-27 2015-01-27 18:35:30 by 对马拉二胡
[Vasp&Me ] [已完结]vasp出现Error reading item 'IMAGES' from file INCAR请问哪错了? (0/1281) 枫魔馨 2015-01-27 2015-01-27 17:19:09 by 枫魔馨
[MS] [已完结]三价Cr和六价Cr在SrTiO3晶体中的掺杂的晶胞建立是怎样的? (1/596) changle88 2015-01-27 2015-01-27 15:48:32 by changle88
[Vasp&Me ] [已完结]VASP中偶极矩修正是如何做的? (0/3951) chinamanner1 2015-01-27 2015-01-27 14:50:23 by chinamanner1
[热点前沿 ] [已完结]对于价带顶及导带底分属不同自旋的半导体,可以直接跃迁吗? (4/1240) 奔跑的爷们 2015-01-26 2015-01-27 14:38:00 by 奔跑的爷们
[Vasp&Me ] [已完结]求当施加单轴应变(如x方向)较多时的shell 脚本 (4/1469) 骆驼忍着 2015-01-22 2015-01-26 23:23:15 by liqizuiyang
[MS] [已完结]求各位大神帮忙修背底 (0/401) zhenglijun-8 2015-01-26 2015-01-26 15:51:22 by zhenglijun-8
[Vasp&Me ] [已完结]如何从状态密度(DOS)分析来判断吸附稳定性?    ( 1 2 ) (11/2634) gfunction 2012-05-10 2015-01-26 15:08:43 by vallen
[Abinit] [已完结]安装openmpi时出现错误,如何解决? (1/4189) TS_boy 2015-01-26 2015-01-26 15:02:06 by 未岸亡灵
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