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[热点] 投稿精细化工 huashmo 2025-12-18 刚刚
[MS] [已完结]MS castep计算GaAs得出带隙和文献相差很多，各参数已贴出，求大神指明原因    ( 1 2 3 ) (20/1913) andy101199 2012-11-02 2012-11-06 01:56:24 by Toapollo
[Vasp&Me ] [已完结]求助关于ZnO超胞GGA+U能带问题 (1/881) adelyzhh 2012-11-05 2012-11-06 01:07:18 by adelyzhh
[MS] [已完结]晶胞表面能 (7/1113) 千里千寻373 2012-11-03 2012-11-05 21:00:03 by 千里千寻373
[Vasp&Me ] [已完结]vasp表面计算的结构优化问题 (3/1443) shelay 2012-11-03 2012-11-05 19:20:33 by shelay
[Vasp&Me ] [已完结]求助OUTCAR为啥没内容，输入文件齐全，在线等 (2/454) lifeshadow 2012-11-05 2012-11-05 17:02:51 by lifeshadow
[MS] [已完结]MS所有力场中某些参数的确定 (3/892) xdr 2012-11-03 2012-11-05 16:27:23 by xdr
[Vasp&Me ] [已完结]菜鸟提问：关于搜索过渡态的问题 (7/1127) xiaoluoj 2012-10-30 2012-11-05 13:18:03 by xiaoluoj
[Siesta& ] [已完结]atk双探针模型脚本里的等价原子数具体是代表什么呢？ (0/212) kuailewxw 2012-11-05 2012-11-05 12:24:50 by kuailewxw
[MS] [已完结]MS6.0计算成功之后从服务器返回数据报错 (0/124) tonglijia 2012-11-05 2012-11-05 12:15:32 by tonglijia
[其他] [已完结]electrochemical gap是什么 (1/290) 骑英奔腾 2012-11-04 2012-11-05 11:48:38 by Lathander
[Vasp&Me ] [已完结]求助态密度分析-峰位平移说明啥？ (2/1574) wang-lf09 2012-10-31 2012-11-05 09:58:24 by wang-lf09
[QE(Pwsc ] [已完结]想学习pwscf, 请教一下各位大侠应该从何学起？    ( 1 2 ) (12/955) gongjijun 2012-10-26 2012-11-05 09:35:55 by finalshake
[MS] [已完结]紧急求救！！！！！！linux系统中gateway如何设置随机启动？在线等！！！ (5/946) leachmond 2012-11-04 2012-11-05 08:03:32 by sjzxbe
[MS] [已完结]新手求助——关于用MS生成一个“.xyz”文件 (9/1353) ZHC_Y 2012-08-13 2012-11-05 05:28:14 by ZHC_Y
[Vasp&Me ] [已完结]请问lev003.33版本的用法，是否要与tetr这个程序一起使用？ (0/296) weiyongkai 2012-11-04 2012-11-04 21:47:32 by weiyongkai
[Vasp&Me ] [已完结]vasp的MD考察结构的稳定性 (2/826) 小木虫于 2012-11-04 2012-11-04 20:57:22 by 小木虫于
[MS] [已完结]磁性计算 (1/452) 贝芷苡 2012-10-27 2012-11-04 20:50:21 by X.Wang
[Vasp&Me ] [已完结]做表面的计算 怎么做projected Band Structure (0/1206) lyylyy1 2012-11-04 2012-11-04 20:40:50 by lyylyy1
[Siesta& ] [已完结]atk 2008.10安装问题求助 (1/603) guohuazhong 2012-10-28 2012-11-04 17:55:45 by 77585218358
[Vasp&Me ] [已完结]vasp计算能带报错 (1/1213) humeng0811 2012-11-04 2012-11-04 15:21:09 by fzx2008
[Vasp&Me ] [已完结]卸载VMware Tools (1/585) lizhi1314 2012-11-03 2012-11-04 15:02:14 by gilderf
[Vasp&Me ] [已完结]求VASP计算合作 (1/362) liuliuji 2012-11-03 2012-11-04 10:21:49 by Gina88
[MS] [已完结]合金的晶胞结构怎么建啊 (4/661) 千里千寻373 2012-11-01 2012-11-03 22:51:37 by 千里千寻373
[MS] [已完结]求助 Materials Studio启动时 xml parser初始化失败 (1/901) 331982764 2012-11-03 2012-11-03 22:16:05 by 331982764
[Vasp&Me ] [已完结]如何更改画出band的最大值 (3/378) lalaloyo500 2012-11-03 2012-11-03 21:27:52 by lalaloyo500
[Vasp&Me ] [已完结]文章中的phase diagram（相图）是怎么做得？ (7/2161) 06022043 2012-10-30 2012-11-03 11:50:47 by Lathander
[MS] [已完结]如何用CASTEP计算O2的化学势 (2/1114) P201102016 2012-11-02 2012-11-03 11:37:32 by Lathander
[Vasp&Me ] [已完结]请问phonopy怎么输出德拜温度 (0/1223) 花无刺 2012-11-03 2012-11-03 11:14:28 by 花无刺
[MS] [已完结]MS 在计算结束后出来的.xsd文件，为什么只有坐标信息，结构不显示？求助大神啊 (0/290) andy101199 2012-11-03 2012-11-03 11:03:41 by andy101199
[MS] [已完结]castep 计算properties的问题(请大家帮忙了，感激不尽)    ( 1 2 ) (11/2826) 菲顶顶 2012-10-30 2012-11-03 09:59:10 by 菲顶顶
[Vasp&Me ] [已完结]求助ISMEAR (7/1341) Gina88 2012-10-28 2012-11-03 09:34:09 by Gina88
[Vasp&Me ] [已完结]新手求助：AIMD计算如何取出每步坐标 (1/903) blueybz 2012-11-01 2012-11-03 07:17:59 by blueybz
[MS] [已完结][关贴]求MS6.0 linux系统下ＣＡＳＴＥＰ单机提交任务的ＰＢＳ (0/373) tonglijia 2012-11-02 2012-11-02 21:56:59 by tonglijia
[MS] [已完结]石墨烯态密度k-point问题 (1/478) yushengbest 2012-11-02 2012-11-02 18:38:54 by 安德
[Siesta& ] [已完结]请求高手关于ATK/VNL中分子建模的问题    ( 1 2 ) (11/2027) 飘飘转世 2012-10-24 2012-11-02 13:39:48 by 飘飘转世
[Wien2k& ] [已完结]求一个WIEN2k服务器计算的Pbs提交命令文件 (4/1595) lan徉yang 2012-05-14 2012-11-02 11:44:00 by 杨寻
[Vasp&Me ] [已完结]锐钛矿TiO2    ( 1 2 ) (12/1321) fjfuzhou 2012-06-30 2012-11-02 09:04:49 by fjfuzhou
[Vasp&Me ] [已完结]二阶导数单位 (7/1548) dfy50 2012-04-13 2012-11-02 08:51:18 by fjfuzhou
[Wien2k& ] [已完结]boltztrap 1.2.2 编译总是出错，那位高手帮忙看看。 (2/1017) kuiziyang 2012-11-01 2012-11-02 08:51:00 by kuiziyang
[MS] [已完结]有关castep的问题 (0/174) 千里千寻373 2012-11-01 2012-11-01 22:59:38 by 千里千寻373
[Wien2k& ] [已完结]求解释case.in5文件的第四行是什么意思！ (0/479) sunflower_12 2012-11-01 2012-11-01 20:36:59 by sunflower_12
[Vasp&Me ] [已完结]有没有人用过phonoy，老师把任务交给我，各位大神救命啊! (4/1358) xcid 2012-11-01 2012-11-01 19:24:11 by 林刀
[Vasp&Me ] [已完结]计算能带 (1/226) zhlhhc 2012-11-01 2012-11-01 18:49:18 by YXXYX426
[Wien2k& ] [已完结]wien2k问题，求高手指导 (2/318) 苦行客 2012-11-01 2012-11-01 18:14:35 by 苦行客
[Vasp&Me ] [已完结][关贴]vasp编译错误 (7/624) lifeshadow 2012-10-31 2012-11-01 15:03:34 by guohuazhong
[MS] [已完结]想了解一下能带计算的一些应用 (0/206) 浩之轻扬 2012-11-01 2012-11-01 14:34:00 by 浩之轻扬
[Vasp&Me ] [已完结]请问有没有人用Vasp算过声子，我们组里还没有人会跑，各位大神，拜托，拜托    ( 1 2 ) (14/2039) xcid 2012-10-29 2012-11-01 13:51:05 by iamikaruk
[MS] [已完结]弹性模量 (0/728) haitian123 2012-11-01 2012-11-01 11:16:20 by haitian123
[Abinit] [已完结]abinit计算弹性常数的几个小问题 (3/1201) gynan2008 2012-10-25 2012-11-01 05:48:17 by tangosnow
[MS] [已完结]在MS中打不开xcd格式的文件 (0/726) C40814052 2012-10-31 2012-10-31 23:12:54 by C40814052
[MS] [已完结]急！急！急！安装ms的小服务器计算很多东西后c盘内存不足了，该怎么解决？ (1/352) yushengbest 2012-10-31 2012-10-31 22:41:04 by 416726641
[MS] [已完结]德拜温度和弹性常数关系 (0/943) 416726641 2012-10-31 2012-10-31 22:38:51 by 416726641
[QE(Pwsc ] [已完结]pwscf中的分子动力学出错 (0/902) wanglei200 2012-10-31 2012-10-31 21:36:24 by wanglei200
[Vasp&Me ] [已完结]CONTCAR改成POSCAR进一步结构优化报错 (2/707) jidibinghumc 2012-10-27 2012-10-31 19:21:16 by jidibinghumc
[MS] [已完结]集群上MS6.0并行计算速度太低，求大神指导？ (6/936) 拍拍熊出隐刀 2012-10-29 2012-10-31 17:00:09 by 拍拍熊出隐刀
[MS] [已完结]优化失败Error: failed establishing atom transformations (0/416) sdsdlgh 2012-10-31 2012-10-31 16:56:06 by sdsdlgh
[MS] [已完结][color=Red]k点的选取，怎么算?收敛性测试时怎么变化k点值？[/color]    ( 1 2 ) (10/2369) 毛毛虫315 2012-10-30 2012-10-31 16:37:53 by 毛毛虫315
[MS] [已完结]关于dmol3的收敛性测试    ( 1 2 ) (12/3102) flymice 2012-03-09 2012-10-31 12:38:22 by Aaron2006
[Vasp&Me ] [已完结]在用VASP计算高压下弹性常数时，应变能与应变之间的关系不是二次函数，是怎么回事？ (0/849) wangchenju 2012-10-31 2012-10-31 09:58:07 by wangchenju
[MS] [已完结]研究晶体的力学性质 (0/782) haitian123 2012-10-31 2012-10-31 09:34:35 by haitian123
[MS] [已完结]截断能 (0/331) wunianleng 2012-10-31 2012-10-31 09:16:26 by wunianleng
[MS] [已完结]castep晶格优化结果不知道对不对    ( 1 2 ) (16/1986) 菲顶顶 2012-10-29 2012-10-31 09:02:57 by 菲顶顶
[MS] [已完结]AlN模型怎么建立？ (8/1773) liuy1235 2011-09-08 2012-10-31 06:11:17 by andy101199
[MS] [已完结]castep不计算 (2/748) luoluoasdf 2012-01-06 2012-10-31 04:53:36 by rusong231
[Siesta& ] [已完结]MS建截面为六边形的纳米线结构 (3/860) maomao-666 2012-10-30 2012-10-30 21:22:00 by maomao-666
[MS] [已完结]在MS中P121/N1这个空间群查找以及掺杂载流子浓度问题 (1/875) flameflag 2012-10-29 2012-10-30 20:49:45 by flameflag
[QE(Pwsc ] [专家] [已完结]TDDFPT，用团簇呢？还是周期结构呢？    ( 1 2 ) (13/2607) souledge 2011-05-13 2012-10-30 18:36:37 by lihb734
[MS] [已完结]几何优化 收敛问题 (6/1853) fyh987 2012-02-29 2012-10-30 18:03:11 by liping888
[MS] [已完结]求助：Castep 怎么进行收敛性测试，其意义是？ (2/3340) fanhongxiang 2012-10-30 2012-10-30 16:06:33 by fanhongxiang
[Abinit] [已完结]abinit能带作图 (2/551) gynan2008 2012-10-29 2012-10-30 15:20:21 by gynan2008
[MS] [已完结]有没有大神帮忙查一下BiVO4的四方相的晶格参数和晶格位置    ( 1 2 ) (11/1327) xy8711488 2012-10-23 2012-10-30 12:21:12 by ice_rain
[MS] [已完结]有哪位大神能给帮助下，给个Materials Studio4.3新手入门教程 (2/329) Eason印雪 2012-10-29 2012-10-30 11:12:55 by lrr613
[MS] [已完结]D2d分子 symmetry 选或不选 (0/255) scq123 2012-10-30 2012-10-30 10:52:00 by scq123
[MS] [已完结]哪位大神能给一个MS4.4下载的链接 (1/246) cuizhaoyang 2012-02-24 2012-10-30 09:52:44 by jgslinjin
[Vasp&Me ] [已完结]关于void的问题 (0/91) w7amxbm4 2012-10-30 2012-10-30 09:33:07 by w7amxbm4
[MS] [已完结]求助关于过渡态搜索中遇到的问题 (2/837) xiaoke413 2012-06-13 2012-10-30 08:59:02 by Lathander
[MS] [已完结]MS中的问题 (5/660) majiejili 2012-10-29 2012-10-30 08:51:55 by jiewei
[Wien2k& ] [已完结]打开 w2web (2/760) kuiziyang 2012-10-25 2012-10-30 08:32:14 by kuiziyang
[MS] [已完结]求助：纳米带k点路径设置的问题 (4/848) aaq2800 2012-10-17 2012-10-30 08:07:30 by aaq2800
[MS] [已完结]晶格常数差距大的原因 (4/1451) crystalgirl1 2011-05-12 2012-10-30 06:01:04 by Lathander
[MS] [已完结]formal charge (5/1477) crystalgirl1 2011-06-02 2012-10-29 23:38:13 by 2311248tfw
[MS] [已完结]关于Raman计算问题？ (1/483) 444239852 2012-10-26 2012-10-29 23:25:06 by 444239852
[其他] [已完结]什么时候用supercell来计算？什么时候用primitivecell计算？ (1/1146) 一片儿陶客 2012-10-29 2012-10-29 21:54:18 by 月下冰魂
[MS] [已完结]用Dmol3模块做分子动力学分析，出现错误，求指点！ (1/1218) 学员AcTPy7 2012-10-29 2012-10-29 18:39:48 by qq364085265
[MS] [已完结]关于CASTEP热学性质计算 (2/517) meimeidyh 2012-10-29 2012-10-29 17:45:42 by meimeidyh
[MS] [已完结]MS5.5不能双核运算 (2/376) 一山 2012-10-28 2012-10-29 16:33:26 by shutaham
[MS] [已完结]Zr的化学势是多少 在什么样的一个范围？ (4/666) anlen0615 2012-10-25 2012-10-29 11:30:09 by stractor
[Vasp&Me ] [已完结]vasp安装了 关于怎么用……求指导    ( 1 2 ) (12/1340) lzlgcdc 2012-10-26 2012-10-28 23:28:12 by lzlgcdc
[MS] [已完结]MS中AC模块construction的结果中的体积与温度的关系 (0/379) wf1663070130 2012-10-28 2012-10-28 17:08:14 by wf1663070130
[Vasp&Me ] [已完结]steep.o问题请教各位大神 (2/869) saltfishw 2012-10-28 2012-10-28 15:37:20 by ice_rain
[MS] [已完结]几何优化和能量计算 (0/1000) 雨中树下 2012-10-28 2012-10-28 10:49:49 by 雨中树下
[Wien2k& ] [已完结]wien2k运行脚本如何修改--sge（openmpi）? (1/971) bjwang 2012-05-16 2012-10-28 06:40:51 by bjwang
[热点前沿 ] [已完结][b][u]对于半导体材料，如何精确确定导带底附近电子状态密度？[/u][/b] (3/1404) xm427 2012-10-13 2012-10-28 00:54:51 by xm427
[其他] [已完结]atk (0/209) 风飘儿 2012-10-27 2012-10-27 20:30:54 by 风飘儿
[Siesta& ] [已完结][关贴]求助atk-2008.02的linux安装文件 (0/294) 落花飞雪 2012-10-27 2012-10-27 20:30:13 by 落花飞雪
[MS] [已完结]KDP晶体建模问题 (0/553) nmgdc2383 2012-10-27 2012-10-27 16:33:52 by nmgdc2383
[热点前沿 ] [已完结]电荷差分密度图的截面图怎么做出来 (7/1600) 285058420 2012-10-24 2012-10-27 15:57:27 by awmc2008
[Vasp&Me ] [已完结]【VASP】 奇怪结果求助 (7/1042) colinchen2 2012-10-27 2012-10-27 15:39:22 by colinchen2
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