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[热点] 今年春晚有几个节目很不错,点赞! 瞬息宇宙 2026-02-19 刚刚
[Siesta& ] 【交流】SIESTA的读法 (4/703) freewain 2011-04-15 2011-04-19 10:39:03 by tongji888
[QE(Pwsc ] 【求助成功 】PWscf 进行pdos计算报错 error while reading from file (13/2123) hyde1022 2011-02-14 2011-04-19 10:05:37 by guolianshun
[MS] 【求助】dmol3 过渡态消虚频!! (4/2597) juty136 2011-03-21 2011-04-19 09:51:08 by juty136
[MS] 【求助】display style 中的cpk-scale的是什么意思? (4/2500) fishfly80 2010-03-10 2011-04-19 09:39:14 by jianxian20
[Vasp&Me ] 【求助】band calculation error (4/855) ustbwgs 2011-04-17 2011-04-19 09:25:55 by liuhuimeiwoo
[Vasp&Me ] 【求助】错误提示 (4/1122) ustbwgs 2011-04-17 2011-04-19 09:25:06 by liuhuimeiwoo
[MS] 【求助】利用ms怎么画出费米面? (2/729) feierxide 2011-03-28 2011-04-19 09:21:34 by feierxide
[MS] 【求助】向大家请教Mn掺杂ZnO计算时的参数设置问题 (3/998) jinbiandou 2011-04-17 2011-04-19 09:08:42 by jinbiandou
[MS] 【求助】有谁用过amorphous cell 吗 (5/941) Excaliburn 2011-03-17 2011-04-19 09:02:03 by fu19871111
[MS] IR计算 (0/723) yaoyinhua 2011-04-19 2011-04-19 08:48:27 by yaoyinhua
[MS] ZnO的能带 (7/1643) yaoyinhua 2011-04-18 2011-04-19 08:43:18 by yaoyinhua
[Vasp&Me ] 新版VESTA有暗桩? (2/291) cavediger 2011-04-19 2011-04-19 08:37:05 by youzhizhe
[Vasp&Me ] 【求助】murn.f处理晶格常数 (2/549) bnliu 2010-09-13 2011-04-18 22:06:59 by fengshiquan
[MS] 【求助】Dmol 优化问题,能量曲线走高,但是收敛曲线是收敛的 (5/1191) 秋猫 2011-03-17 2011-04-18 21:58:09 by yshl7237
[热点前沿 ] 【求助】第一性那个软件计算半导体材料费米能级不默认为零啊 (7/1178) guolianshun 2011-03-30 2011-04-18 17:22:12 by acridine
[Vasp&Me ] 【求助成功】电子强相关作用多强才需要加U (8/1381) cenwanglai 2011-04-14 2011-04-18 17:13:25 by anin
[Wien2k& ] 【求助】如何计算薄膜结构 (2/523) gzqdyouxia 2011-02-13 2011-04-18 17:06:37 by anin
[MS] 【求助】castep 加U该如何 设置 (急 急 急!!!!) (2/1548) guodonglin 2011-04-15 2011-04-18 15:16:38 by hecking
[MS] 计算求助 (0/208) fagege2010 2011-04-18 2011-04-18 14:46:17 by fagege2010
[其他] FSM(fixed spin moment) 模拟Stoner parameter (0/550) weixp2008 2011-04-18 2011-04-18 14:01:55 by weixp2008
[其他] 【求助】氧气分子的homo-lumo gap是多少? (2/1572) just_play 2011-04-14 2011-04-18 12:07:19 by just_play
[Siesta& ] 【求助成功】关于Li的计算问题 (5/565) wuyan070987 2011-04-15 2011-04-18 10:11:54 by fengshiquan
[Vasp&Me ] 【求助】libc。so。6 段错误,求助 (2/815) dyc_2008 2011-04-17 2011-04-18 09:37:01 by dyc_2008
[MS] 【求助】MS计算停止的疑惑 (2/629) liangziguangxue 2011-04-16 2011-04-18 06:30:42 by liangziguangxue
[MS] 【求助成功】关于迁移势垒的问题 (1/818) ahu1221 2011-04-17 2011-04-17 22:32:16 by ahu1221
[Vasp&Me ] 【求助】有关截断能测试问题 (6/1385) yshl7237 2011-04-17 2011-04-17 21:36:25 by yshl7237
[MS] 【求助】MS下的GULP模块求助 (1/556) 673454360 2011-04-17 2011-04-17 20:08:57 by 673454360
[MS] 【求助】materials studio 5.0 安装问题 (请各位高手指点 急!!!) (11/1864) x163_yu 2011-04-13 2011-04-17 20:06:09 by yuan8863
[Vasp&Me ] 【求助】DOSCAR (14/1894) ustbwgs 2011-04-03 2011-04-17 19:52:34 by cocolv
[Vasp&Me ] 【求助】收敛测试 (3/658) wangla 2011-04-16 2011-04-17 19:11:45 by wangla
[MS] 【求助】多原子结构supercell的k点选择 (3/891) susie8642 2011-04-15 2011-04-17 17:23:04 by susie8642
[MS] 【求助】请问,如何只删除晶胞中的某一个原子呢? 有图 (4/1622) tranquilseaside 2011-04-17 2011-04-17 15:44:53 by gxzong
[MS] 【求助】MS,前人工作是根据热容和自扩散系数判断,能否根据密度变化判断???? (0/325) rzhheart 2011-04-17 2011-04-17 15:15:50 by rzhheart
[MS] 【求助】求助 (2/217) 瞬间永恒 2011-03-23 2011-04-17 13:20:36 by 瞬间永恒
[MS] [关贴]【求助完毕】请问:MS中产生的.dis文件怎么转化为轨迹文件呢? (评阅+2) (1/522) chenxiankai 2011-04-12 2011-04-17 11:52:15 by zyxme
[MS] 【求助】怎样从建立三维周期晶胞,然后再切割成纳米结构?? (4/1361) lixiao85 2011-04-08 2011-04-17 11:19:12 by spring5908
[其他] 【求助】第一性原理研究者在国内有哪些出路? (5/1130) freewain 2011-04-15 2011-04-17 10:52:35 by anhui_dali
[MS] 【求助】用Dmol3计算得到的态密度图看不懂,应该看哪方面书来解决 (3/790) zhuzisummer 2011-04-15 2011-04-17 10:29:17 by zhuzisummer
[MS] 【求助成功】求助!关于机器重启后计算的问题 (3/349) dragon0508 2011-04-16 2011-04-17 09:25:14 by houfeifan
[MS] [求助]模拟的劈出表面是什么? (4/875) 安德 2011-02-24 2011-04-17 09:00:03 by seyou
[MS] [关贴]【求助】gateway server console 问题 (0/621) njuctchem 2011-04-17 2011-04-17 00:10:56 by njuctchem
[MS] 【求助】自由基的能量计算 (13/2033) 风清扬dlut 2011-04-12 2011-04-16 23:31:40 by 风清扬dlut
[MS] 【求助】Dmol3 的问题 (0/386) zhuzisummer 2011-04-16 2011-04-16 21:05:16 by zhuzisummer
[Vasp&Me ] 【求助】单机上优化截断能,K点,sigma值出现错误 (16/1710) kuangfg1987 2011-04-15 2011-04-16 19:19:27 by snail594
[Siesta& ] 【求助】VNL 段错误 (0/286) yxcai 2011-04-16 2011-04-16 18:06:30 by yxcai
[MS] 【求助】薄膜擴散建模方法 (2/295) alphawei 2011-04-09 2011-04-16 13:02:07 by alphawei
[MS] 【求助完成】Linux下安装MS5.5遇到问题 (4/874) kaiwddf 2011-04-15 2011-04-16 12:49:02 by kaiwddf
[MS] 【求助】MS 错误 (2/213) 05111034 2010-07-14 2011-04-16 11:23:54 by Andyzd
[MS] 【求助】急求 (3/680) lm214019 2011-04-15 2011-04-16 11:11:03 by 御剑江湖
[MS] 【求助】Discover 里的 line search是什么意思? (2/351) 沁园春·雪 2011-03-30 2011-04-16 08:46:30 by 沁园春·雪
[Vasp&Me ] 【求助】vasp计算面心立方结构的弹性常数出错 (3/1872) VASP2010 2010-11-08 2011-04-16 07:09:35 by babaleo
[MS] 【求助】弱弱地问一句。 (8/1064) interwc 2011-04-14 2011-04-16 03:27:51 by babaleo
[其他] 【特别提醒】求助类帖子请不要纯表回复 (评阅+5) (5/850) ben_ladeng 2011-04-15 2011-04-15 23:14:21 by bingmou
[MS] 【求助】计算态密度 (6/790) 朱雪婷 2011-04-15 2011-04-15 21:51:52 by 朱雪婷
[Siesta& ] 【求助】求助lev00    ( 1 2 ) (17/1468) Huanhuan5360 2009-05-19 2011-04-15 20:50:04 by bingmou
[其他] 【求助】势能面投影 (2/262) liuyusuc 2011-04-14 2011-04-15 16:42:35 by liuyusuc
[Vasp&Me ] 【求助】VASP运行问题 (6/1036) likai0106 2011-04-15 2011-04-15 16:02:01 by likai0106
[MS] 【求助】吉布斯自由能 (6/1386) wunianleng 2011-04-13 2011-04-15 14:53:51 by wunianleng
[Vasp&Me ] 【原创】ICHARG=11和+U的计算 (9/2241) nkleof 2010-04-29 2011-04-15 14:28:28 by wujiandongde
[MS] 【求助成功】优化问题的求助!谢谢! (9/791) 尹珺加油 2011-03-20 2011-04-15 14:25:59 by dlthl
[MS] 【求助成功】弱问一下,在castep中怎样获得一个原子的受力呢? (1/348) susie8642 2011-04-15 2011-04-15 13:56:50 by susie8642
[Vasp&Me ] 【求助】作能带图 (3/600) ustbwgs 2011-04-13 2011-04-15 11:30:59 by wangziyan3
[MS] 【求助】计算出错 (0/180) liuhongge1 2011-04-15 2011-04-15 11:29:16 by liuhongge1
[Vasp&Me ] 【分享】lev00处理vasp5.2输出文件问题 (评阅+2) (2/562) yongleli 2010-12-06 2011-04-15 11:25:44 by youzhizhe
[其他] 【求助】用什么软件呢 (0/208) xiaoxiao136 2011-04-15 2011-04-15 11:14:01 by xiaoxiao136
[MS] 【求助】fedora core 上安装MS (0/231) zjuer 2011-04-15 2011-04-15 11:05:24 by zjuer
[Vasp&Me ] 【其他】vasp中k点问题 (3/729) xiehui0608 2011-04-13 2011-04-15 10:56:26 by 285058420
[Siesta& ] 【求助】求 PAO.Basis (1/535) qjj_fighting 2011-04-01 2011-04-15 10:43:33 by fengshiquan
[MS] 【求助】MS测溶液结晶相变点模块请教! (0/457) pinkrose 2011-04-15 2011-04-15 10:30:16 by pinkrose
[MS] 【求助成功】在MS软件中,怎样复制一个原胞去建立超晶胞? (2/3042) dragon0508 2011-04-14 2011-04-15 10:27:42 by phys
[MS] 【求助】MS5.0关于计算拉曼光谱 (5/1520) guolianshun 2010-10-29 2011-04-15 10:17:38 by susie8642
[MS] 【求助】MS,沸石结构散开了,跪求高手指点! (1/512) 海洋kissy 2011-04-15 2011-04-15 10:13:35 by yaodu
[MS] 【求助】学习materials stuodio 首先要懂哪些基础知识? (5/1193) seyou 2011-04-14 2011-04-15 10:01:18 by hanpeng972
[MS] 【求助】MS沸石进行几何优化后怎样找优化后的结构 (2/545) 一粟待海 2010-12-27 2011-04-15 09:56:57 by 海洋kissy
[Siesta& ] 【求助】siesta并行老是会死    ( 1 2 ) (17/1225) smartly 2010-07-22 2011-04-15 09:22:41 by zhangguangping
[MS] 【求助】关于dmol3中吉布斯自由能的问题 (2/1248) juty136 2011-04-13 2011-04-15 09:17:32 by 冷寂123
[其他] 【求助】5金币求助MS中如何建立黄铜矿结构CuInSe2晶胞模型 (2/690) uber 2011-04-14 2011-04-15 09:12:33 by zzy870720z
[Siesta& ] 【求助】siesta 平行求助! (2/420) luckstar05 2011-04-14 2011-04-15 09:09:22 by guohuazhong
[其他] 【求助】菜鸟求助 (1/289) flyerlyd 2011-04-14 2011-04-14 23:15:17 by 媛媛1223
[QE(Pwsc ] 【求助】pw91赝势用不了 (3/1059) feierxide 2011-04-14 2011-04-14 21:47:11 by souledge
[MS] 【求助】请问为什么我的discover模块的分析功能没有被激活呢? (0/237) chenxiankai 2011-04-14 2011-04-14 20:28:59 by chenxiankai
[Siesta& ] 【求助】Siesta做过渡态,非平衡态的问题 (2/471) hitchar514 2011-04-14 2011-04-14 18:50:07 by hitchar514
[Siesta& ] 【求助】siesta进行ordern计算出错求助 (4/1490) 漂浮的萸 2011-04-14 2011-04-14 18:49:22 by guohuazhong
[Siesta& ] 【求助】siesta 并行安装 (2/1018) louazhao 2011-04-13 2011-04-14 18:48:40 by guohuazhong
[其他] 【求助】求教:跳跃整数 (3/465) 海湾 2011-01-11 2011-04-14 17:24:24 by ujqt007
[Vasp&Me ] 【求助】不用lev00如何画有数值的电荷密度图?x坐标,y坐标等 (8/1595) calos818 2009-11-13 2011-04-14 16:45:08 by haowenping
[Vasp&Me ] 【求助完毕】lev00是否可以用来处理ELFCAR文件?    ( 1 2 ) (15/1754) cenwanglai 2010-09-10 2011-04-14 16:41:26 by haowenping
[Abinit] 【求助】Abinit可以算掺杂的能带吗?最多能算到多少个原子? (5/1350) qiwei505 2010-04-27 2011-04-14 16:35:53 by fanny0007
[Abinit] 【求助成功】Si 的激子结合能 (2/2670) 子虚乌有5388 2010-05-29 2011-04-14 16:27:18 by fanny0007
[Abinit] 【求助】GW计算中k点的选择问题    ( 1 2 ) (16/1942) hometownlove 2010-05-20 2011-04-14 16:22:34 by fanny0007
[MS] 【求助成功】MS遇到问题打不开 (1/655) qiudong1009 2011-04-14 2011-04-14 15:44:39 by zhang668
[MS] 【求助】降低 max iteration,设置多少合适? (4/1821) wzh871115 2011-04-13 2011-04-14 13:38:43 by wzh871115
[热点前沿 ] 【求助】求大神指点 光电子材料 (3/642) Andyzd 2011-04-12 2011-04-14 12:24:02 by Andyzd
[Vasp&Me ] 【求助成功】DOS计算ICHARG=11出现警告,请高手帮忙 (9/2398) wujiandongde 2011-04-11 2011-04-14 11:10:09 by cenwanglai
[Siesta& ] 【求助】siesta使用B3lyp但是没有输出文件,所以找不出错误 (6/1177) minmin_0082003 2009-12-03 2011-04-14 11:01:42 by ifmc1234
[热点前沿 ] 【求助】VASP SIESTA 磁矩 (评阅-1) (4/1575) leila3409 2011-04-12 2011-04-14 11:00:14 by ifmc1234
[MS] 【其他】发个小讨论~请问你是自学MS还是有人指导呢?    ( 1 2 3 4 ) (30/1597) 水之源 2011-03-25 2011-04-14 10:45:53 by 花魅山青
[Vasp&Me ] 【求助】编译VASP的时候,makefile都有哪些优化选项啊? (0/699) dyc_2008 2011-04-14 2011-04-14 10:35:40 by dyc_2008
[Vasp&Me ] 【其他】大家都用vasp算什么材料的哪些性质 (1/839) zhang_jaj 2011-04-14 2011-04-14 09:53:41 by zhang_jaj
[MS] 【求助】各位同仁 请问DMOL3 软件可以计算S2吗。 (0/167) lvjin 2011-04-14 2011-04-14 09:43:05 by lvjin
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