24小时热门版块排行榜    

申请当版主 | 存档区 |应助排行|1ST强帖排行 小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA 订阅

管理团队 (金币库 94692.9 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
11%最高出勤率

杰出贡献者

专家顾问：
souledge卡开发发dxcharlaryjpchou
荣誉版主：
spurzdhloverwuchenwfwuli8aylayl08zxzj05nono2009fegg7502youzhizhezzy870720zuuv2010御剑江湖yjcmwgkliliangfangben_ladengcenwanglaifzx2008ljw4010
荣誉成员：
ym23yjmaxpaynexirainbowwatermallice_rainstudy163minmin_0082003yllipro_junjieellsakingmazuju028zjuerstractorgzqdyouxiazhang668WDD880227y1ding
11445104/115首页上一页102103104105106107下一页
全部 热点前沿问题讨论 MS Vasp&MedeA Wien2k&FLAPW&ELK Abinit Siesta&Smeagol&Atk QE(Pwscf) 资源 其他 版务
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一区文章，我:8.O.551.O.5.4,科目全,可伽急 czAiolzR0IJC 2026-11-15 刚刚
[Vasp&Me ] [已完结]参数优化 (2/758) 夕阳西下 2011-05-21 2011-05-22 13:54:06 by wanglei200
[Vasp&Me ] [已完结]有关反应焓？？ (金币≥10)(3/56) xbb421987 2011-05-20 2011-05-22 12:09:36 by cavediger
[Vasp&Me ] 关于俩物质的结构 (5/1358) kmw.8668 2011-05-20 2011-05-22 10:05:40 by hh19850402
[Vasp&Me ] [已完结]请教个英文翻译 ：frozen core approximation (2/862) ustbwgs 2011-05-20 2011-05-20 21:19:47 by ustbwgs
[Vasp&Me ] [已完结]静态计算的EDIFF对CHARGCAR影响大吗？ (2/474) buct2010 2011-05-20 2011-05-20 16:22:12 by buct2010
[Vasp&Me ] 【求助】表面体系DOS结果粗糙    ( 1 2 ) (11/1919) nkleof 2010-08-05 2011-05-20 16:19:29 by nkleof
[Vasp&Me ] 声子谱和声子能带 (2/1658) wanglei200 2011-05-19 2011-05-20 12:39:44 by enola
[Vasp&Me ] [已完结]计算达不到精度，怎末办？ (9/1713) kmw.8668 2011-05-16 2011-05-20 08:34:54 by kmw.8668
[Vasp&Me ] [已完结]parchg in vasp.5.2 (a bug) (0/585) 小木虫于 2011-05-19 2011-05-19 19:48:49 by 小木虫于
[Vasp&Me ] [已完结]vasp安装makefile问题 (4/1951) wangdading 2011-04-25 2011-05-19 15:11:04 by wangdading
[Vasp&Me ] [已完结][关贴]跪求vasp磁性计算中如何得到自旋向下和自旋向上的电子数 (评阅-1) (3/2050) maliangcai 2011-05-18 2011-05-19 14:54:23 by maliangcai
[Vasp&Me ] [已完结]紧急求助WC (4/634) kmw.8668 2011-05-18 2011-05-19 12:27:37 by cavediger
[Vasp&Me ] 参杂原子占位与系统性能探讨 (1/537) 拓海1627 2011-05-16 2011-05-18 23:38:58 by 拓海1627
[Vasp&Me ] [已完结]vasp坐标文件报错问题求助 (2/988) Ferrero1985 2011-05-18 2011-05-18 16:41:17 by 贺仪
[Vasp&Me ] [已完结]用vasp计算石墨烯时如何设置POSCAR和KPOINTS？ (1/1573) fly_elephan 2011-05-18 2011-05-18 16:35:00 by 贺仪
[Vasp&Me ] [已完结]DFT+U的有效Ueff=U-J，保持Ueff不变，J对计算结果有什么影响呢？ (6/2634) DFT+U 2011-05-16 2011-05-18 15:16:45 by xiao72379
[Vasp&Me ] [已完结]vasp NEB 如何线性差值 及 后期计算 (2/766) fangyongxinxi 2011-05-18 2011-05-18 14:08:53 by bingmou
[Vasp&Me ] [已完结]可能是关于部分电荷的差分电荷图，看不懂，请大侠帮忙！ (2/946) Gina88 2011-05-16 2011-05-18 09:00:32 by Gina88
[Vasp&Me ] 【求助】vasp计算光学性质没出现EPS和JDOS (2/1013) dingfengbo 2010-10-13 2011-05-18 08:48:01 by liliangfang
[Vasp&Me ] 【求助】vasp运行出错 (6/3604) fengshiquan 2011-04-15 2011-05-17 19:48:19 by llg1987
[Vasp&Me ] 怎么在vasp中编译NEB? (金币≥1)(4/93) lsh1986914 2011-05-16 2011-05-17 11:20:24 by lsh1986914
[Vasp&Me ] 用vasp计算能带结构时报错 (5/2624) fly_elephan 2011-05-13 2011-05-17 10:13:23 by fly_elephan
[Vasp&Me ] [已完结]静电势 (3/1520) corbin 2011-05-16 2011-05-17 09:27:53 by mlanqiang
[Vasp&Me ] [已完结]scipy 编译错误 (3/1233) xiaoqiu007 2011-05-16 2011-05-17 09:13:01 by hedaors
[Vasp&Me ] [已完结]vasp计算掺杂体系的形成能 (7/4677) dingfengbo 2011-05-07 2011-05-17 08:02:49 by tider
[Vasp&Me ] [已完结]vasp结构优化warning求助！ (0/539) langren24 2011-05-16 2011-05-16 22:59:06 by langren24
[Vasp&Me ] [已完结]请问无序结构二元金属纳米颗粒如何建模 (0/464) liumiao05 2011-05-16 2011-05-16 20:02:32 by liumiao05
[Vasp&Me ] 关于石墨烯的赝势 (2/1227) fly_elephan 2011-05-16 2011-05-16 16:02:35 by fly_elephan
[Vasp&Me ] [已完结]CHGCAR中augmentation occupancies 1 33表示什么意思啊，有什么用啊？ (1/2284) Gina88 2011-05-15 2011-05-16 06:24:37 by stractor
[Vasp&Me ] [已完结]ENCUT与体系收敛    ( 1 2 ) (10/1619) ustbwgs 2011-05-13 2011-05-15 09:37:49 by 贺仪
[Vasp&Me ] [已完结]长程和短程相互作用在相变研究中指的是什么？ (1/1782) peng.029 2011-05-14 2011-05-14 20:30:01 by xiaoxiao136
[Vasp&Me ] [已完结]Vasp中算分子的电偶极矩 (2/2337) zhangguangping 2011-05-13 2011-05-14 11:07:38 by zhangguangping
[Vasp&Me ] 用berry phase计算Born effective charge时，最后一步的正负号问题 (8/2240) byin 2011-05-07 2011-05-14 10:04:18 by liuhuimeiwoo
[Vasp&Me ] [已完结]IBRON——单点能——算法 (6/2958) ustbwgs 2011-05-06 2011-05-13 18:06:42 by peng.029
[Vasp&Me ] [已完结]请教一个问题，关于优化结果变化的。先谢谢了 (0/311) yangprc 2011-05-13 2011-05-13 15:56:15 by yangprc
[Vasp&Me ] [已完结][新手求助]计算不收敛 (6/920) yake2009 2011-04-19 2011-05-13 14:49:03 by enola
[Vasp&Me ] 【求助】lev00运行出错 (1ST强帖+1)(8/2430) sxjsn1 2011-03-25 2011-05-13 14:48:03 by enola
[Vasp&Me ] Berry phase计算极化时的周期性的问题 (4/752) byin 2011-05-06 2011-05-13 13:50:51 by byin
[Vasp&Me ] [已完结]DOSCAR中什么时候出现py pz px dxy dyz dz2 dxz dx2啊？ (1ST强帖+1)(5/1779) Gina88 2011-05-11 2011-05-13 09:06:28 by liuhuimeiwoo
[Vasp&Me ] [已完结][关贴]请教大侠 O2p +U 的话 U值一般多大？ (5/1325) 13611936804 2011-05-10 2011-05-12 15:40:39 by physiclin
[Vasp&Me ] 【求助】vasp的编译及运行效率问题    ( 1 2 ) (评阅+3) (11/2362) cqb3172 2011-03-01 2011-05-12 14:40:16 by yangprc
[Vasp&Me ] [已完结]请问VASP中经常出现的flags到底是什么意思啊？ (5/1323) thelrgbird 2011-05-11 2011-05-12 10:28:07 by bingmou
[Vasp&Me ] [已完结][关贴]求vasp.4.6.31或者更新的例如vasp.4.6.36版本,源程序被我改乱了,故求源程序比对 (3/743) 信任开花 2011-04-20 2011-05-11 21:24:27 by enola
[Vasp&Me ] 【求助】vasp态密度和能带图求助 (4/1760) 15093657516 2011-04-15 2011-05-11 20:02:37 by bingmou
[Vasp&Me ] 【求助】xp下p4vasp打不开vasprun.xml (5/2421) lgxyz 2011-01-21 2011-05-11 15:49:16 by 贺仪
[Vasp&Me ] vasp加压计算 (2/1241) zhnono 2011-05-11 2011-05-11 14:37:46 by zhnono
[Vasp&Me ] [已完结]使用VASP进行结构优化后再重新选取单胞的影响 (1/489) leehb870605 2011-05-11 2011-05-11 11:15:22 by sunyang1988
[Vasp&Me ] [已完结][关贴]求助 (0/243) 含草 2011-05-11 2011-05-11 10:10:25 by 含草
[Vasp&Me ] [已完结]u值是什么意思 (8/3025) sleep桉 2011-05-06 2011-05-11 09:08:29 by wenyan0517
[Vasp&Me ] [已完结]结构优化出现很奇怪的问题 (1ST强帖+1)(3/925) sxjsn1 2011-05-10 2011-05-11 09:05:46 by sxjsn1
[Vasp&Me ] [已完结]vasp算非共线 (0/860) ikea1984 2011-05-11 2011-05-11 00:41:31 by ikea1984
[Vasp&Me ] 【求助】怎么不产生PROCAR 文件 (8/2355) xx2008 2011-01-24 2011-05-10 23:07:08 by songdewang
[Vasp&Me ] [已完结]DOSCAR全是零！ (2/754) 贺仪 2011-05-10 2011-05-10 22:44:49 by 贺仪
[Vasp&Me ] [已完结]有关态密度图像 (5/2270) wangla 2011-05-06 2011-05-10 19:17:28 by wangla
[Vasp&Me ] [已完结]编译VASP报错，求解释！    ( 1 2 ) (1ST强帖+1)(16/3737) gmy1990 2011-05-08 2011-05-10 16:37:26 by liuds7792
[Vasp&Me ] 请教一下各位关于如何在金属表面催化反应的计算中引入载体上基团的影响？ (0/626) w793078324 2011-05-10 2011-05-10 15:43:15 by w793078324
[Vasp&Me ] 【求助】重金悬赏 计算软件的几个问题，悬赏150个金币。    ( 1 2 ) (11/3345) vasp001 2010-09-20 2011-05-10 11:27:37 by xiao72379
[Vasp&Me ] [已完结]encut测试是否需要修改要提交的作业脚本 (1ST强帖+2)(4/1706) dingfengbo 2011-04-22 2011-05-10 11:04:26 by xiao72379
[Vasp&Me ] [已完结]Vasp 现在多少钱大概？ (2/2917) Gerald2370 2011-05-10 2011-05-10 10:05:09 by sars518
[Vasp&Me ] [已完结]超晶胞大小对 vasp的DFPT的影响 (1/1149) txf8378 2011-05-08 2011-05-09 14:37:36 by 贺仪
[Vasp&Me ] [已完结]ISPIN=1时态密度有为负的区域，为嘛呢？ (6/1656) dazao 2011-05-05 2011-05-09 10:22:48 by liuhuimeiwoo
[Vasp&Me ] 计算引入空穴数 (3/792) wanglei200 2011-05-08 2011-05-08 20:56:47 by wanglei200
[Vasp&Me ] [已完结]如何让差分电荷密度图的等高线光滑呢？ (5/1546) dazao 2011-05-05 2011-05-08 16:36:13 by dazao
[Vasp&Me ] vasp晶格优化时的对称性问题 (2/1505) 发光的橘子 2011-05-06 2011-05-08 13:35:21 by buct2010
[Vasp&Me ] [已完结]求助：计算能带结构详细过程 (评阅-15) (1ST强帖+1)(1/3374) fangyongxinxi 2011-05-07 2011-05-08 13:10:29 by buct2010
[Vasp&Me ] 【求助】结构优化 (12/2187) swx0789 2011-02-17 2011-05-07 22:57:19 by tider
[Vasp&Me ] [已完结]请问vasp中怎么给定一个离子速度？ (1/546) zsjan 2011-05-06 2011-05-07 05:13:20 by stractor
[Vasp&Me ] vasp ftp (3/547) hlshi 2011-04-26 2011-05-06 22:13:26 by sars518
[Vasp&Me ] [已完结]新手求助~关于VASP位置优化的问题 (1ST强帖+1)(6/2197) 发光的橘子 2011-05-04 2011-05-06 16:26:01 by bingmou
[Vasp&Me ] 【求助】linux下vasp联机问题 (2/706) wcislichk 2010-11-16 2011-05-06 16:08:04 by 风间的记忆
[Vasp&Me ] 【其他】关于莫特绝缘体 (2/1659) wanglei200 2011-01-05 2011-05-06 15:33:02 by franch
[Vasp&Me ] VASP一次性优化锐钛矿TiO2晶格常数时出错！！ (6/2916) buct2010 2011-04-15 2011-05-06 10:00:17 by 发光的橘子
[Vasp&Me ] 【求助】VASP5.2 f951: error: unrecognized command line option "-assume (1/2362) jxx0108 2011-01-06 2011-05-06 09:27:08 by guohuazhong
[Vasp&Me ] [已完结]ENCUT单位是什么？？？ (3/1180) ustbwgs 2011-05-05 2011-05-05 22:42:33 by howberg
[Vasp&Me ] [已完结]KPOINTS如何设置 (4/1623) ustbwgs 2011-05-05 2011-05-05 22:14:51 by snailfly
[Vasp&Me ] [已完结]VASP编译prec.mod出问题    ( 1 2 ) (13/2056) hnuzhoulin 2011-04-27 2011-05-05 21:40:19 by hnuzhoulin
[Vasp&Me ] 【求助】vasp frozen d电子 (4/625) zhaohuxian 2010-08-25 2011-05-05 20:51:43 by franch
[Vasp&Me ] 【求助】sigma优化，EENTRO = 0.00000000    ( 1 2 3 ) (27/2993) Prettyswan 2010-07-16 2011-05-05 19:25:05 by zhang_jaj
[Vasp&Me ] 【其他】vasp赝势库 (5/1593) chimegreen 2010-04-13 2011-05-05 15:17:29 by 328756249
[Vasp&Me ] 为什么没有产生 CHG 文件？（MedeA-VASP5.2） (5/1859) keitapsp 2011-05-04 2011-05-05 13:40:57 by youzhizhe
[Vasp&Me ] [已完结]N的PDOS问题 (2/614) bird007 2011-05-02 2011-05-05 08:49:17 by zhang_jaj
[Vasp&Me ] 【求助成功】请问如何用VESTA打开POSCAR或CONTCAR，想在画电荷密度时显示结构 (4/4485) first_yg 2011-05-04 2011-05-04 20:20:00 by first_yg
[Vasp&Me ] [已完结]为什么OUTCAR中的Lattice vectors和我在POSCAR中输入的不一样呢？ (4/1255) mazuju028 2011-05-03 2011-05-04 15:22:40 by mazuju028
[Vasp&Me ] [已完结]fft : planning....(5) (0/906) dyc_2008 2011-05-03 2011-05-03 18:08:31 by dyc_2008
[Vasp&Me ] [已完结]MedeA_vasp计算结果job.out中的的能量问题，我很菜，请教大家！ (0/303) 胡同学 2011-05-03 2011-05-03 14:07:40 by 胡同学
[Vasp&Me ] [已完结]编译vasp出错    ( 1 2 ) (11/4223) mengfc 2011-05-01 2011-05-02 21:50:49 by zhangfan2192
[Vasp&Me ] 【求助】功函数问题的咨询 (6/1931) mingyan988 2010-04-29 2011-05-02 21:07:34 by kmw.8668
[Vasp&Me ] 【求助成功】supercell中DOS计算如何得到合理的电荷密度和波函数？ (3/2359) cenwanglai 2010-06-29 2011-05-02 14:37:19 by bingmou
[Vasp&Me ] 【求助】VASP编译错误 ,急需帮助! (5/972) guopengzhen 2011-03-19 2011-05-02 10:33:32 by enola
[Vasp&Me ] [已完结]这个作业如何删？ (4/1501) vaspnew 2011-04-30 2011-05-01 19:02:50 by haowenping
[Vasp&Me ] 【求助】PAW-one centre occupancies的含义 (1/955) butterflyyh 2011-03-21 2011-05-01 14:31:36 by enola
[Vasp&Me ] 【求助】vasp结果的图形化处理 (6/2932) nkleof 2010-11-18 2011-05-01 11:27:45 by 贺仪
[Vasp&Me ] [已完结]合金Ni/pt的晶格常数 (金币≥1)(0/49) xwjlovnj 2011-04-20 2011-05-01 10:55:21 by xwjlovnj
[Vasp&Me ] 【求助】问一个第一原理计算的基本问题 (6/856) xianggui7895 2010-11-26 2011-04-30 21:49:45 by franch
[Vasp&Me ] [已完结]能带计算时，vasp运行出错，请帮助 (2/984) xx2008 2011-04-29 2011-04-30 11:40:23 by songdewang
[Vasp&Me ] [已完结]能带计算不运行，请求帮助 (2/608) xx2008 2011-04-28 2011-04-29 22:32:34 by haowenping
[Vasp&Me ] [已完结]PDOS和total DOS的单位 (1/1243) enola 2011-04-29 2011-04-29 16:38:13 by enola
[Vasp&Me ] 【求助】关于自旋计算下的CHGCAR文件 (1/593) zsjan 2011-01-02 2011-04-29 16:28:41 by keitapsp
11445104/115首页上一页102103104105106107下一页
相关版块跳转
查看