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[热点] 高职单位投计算机相关的北核或SCI四区期刊推荐,求支招! charlescnn 2025-12-15 刚刚
[Vasp&Me ] 【求助成功】VASP中,如何固定磁矩做结构优化    ( 1 2 ) (14/3565) gleerat 2010-07-07 2010-07-10 09:31:34 by valenhou001
[Siesta& ] 【求助】算分子能谱的时候结果全都为负数,是问题引起的?    ( 1 2 ) (12/1322) tsh8167 2010-06-24 2010-07-10 08:56:48 by wring9005
[Siesta& ] 【其他】siesta 挑战帖    ( 1 2 ) (评阅+1) (12/893) minmin_0082003 2010-07-02 2010-07-10 08:44:58 by wring9005
[Vasp&Me ] 【求助】请问PAW的radial cutoffs怎么设置? (3/718) 后天一 2010-04-22 2010-07-09 18:11:05 by goldenfisher
[Vasp&Me ] 【求助】NBANDS和d band center (6/2260) nxc0907 2010-07-07 2010-07-09 13:04:25 by cenwanglai
[MS] [关贴]【原创】纳米材料的带隙怎么计算 (评阅-2) (1/830) sanshuai 2010-07-09 2010-07-09 11:08:16 by congmingbing
[MS] 【求助】关于orbit 求助 (5/372) 562931235 2010-07-07 2010-07-09 08:49:53 by 562931235
[MS] 【求助】大团簇的驰豫怎么表示 (2/550) lwei7336 2010-07-06 2010-07-09 07:54:05 by lwei7336
[其他] 【求助】二阶差分能和垂直电离能 (2/245) number1xu 2010-07-08 2010-07-09 07:46:59 by number1xu
[MS] 【求助】band-gap如何计算 (3/2591) wzh上善若水 2010-07-08 2010-07-08 22:14:34 by 沙风
[热点前沿 ] 【转帖】《科学》杂志评出2009十大科学突破    ( 1 2 ) (评阅+2) (14/2737) zdhlover 2009-12-20 2010-07-08 20:33:48 by 328756249
[Vasp&Me ] 【其他】杂化泛函问题 (2/391) hakuna 2010-07-05 2010-07-08 18:46:36 by hakuna
[MS] 【求助】Dmol3 K 收敛性判断的问题 (6/1590) vasp001 2010-07-07 2010-07-08 18:02:02 by vasp001
[Vasp&Me ] 【求助成功】帮忙编个进行多任务计算小程序    ( 1 2 ) (14/742) wo8165827 2010-07-08 2010-07-08 17:13:39 by wo8165827
[MS] 【求助】原子坐标是负数 (4/784) zxling 2010-07-08 2010-07-08 16:56:09 by 爱惜花草
[Vasp&Me ] 【求助】IALGO 设置问题 (4/2256) jghe 2010-07-04 2010-07-08 16:16:57 by 原子修补匠
[Vasp&Me ] 【求助】做分子动力学时 ISIF如何设置    ( 1 2 ) (11/2637) mermaid1128 2010-06-06 2010-07-08 16:15:04 by 原子修补匠
[Vasp&Me ] 【求助】求助 VASP 辅助小程序 (2/636) jgq880125 2010-07-06 2010-07-08 16:13:14 by 原子修补匠
[Vasp&Me ] 【求助】求助 vasp data viewer (3/745) shalier 2010-07-08 2010-07-08 16:11:03 by shalier
[Vasp&Me ] 【求助】50原子 超胞K点取多少的问题    ( 1 2 3 ) (23/1707) calos818 2010-07-05 2010-07-08 13:49:31 by calos818
[Abinit] 【求助】DFT 计算气体 (4/852) hyde1022 2010-07-07 2010-07-08 12:37:45 by valenhou001
[MS] 【求助】怎么获得bond population? (4/1009) 278036903 2010-07-07 2010-07-08 10:14:32 by cherrily
[MS] 【求助】安装Materials Studio 5.0问题 (3/979) binqd208 2010-07-05 2010-07-08 09:54:44 by zzy870720z
[MS] 【求助】如何把MS中DOS图导出来 (9/2437) wzh上善若水 2010-07-06 2010-07-08 09:36:55 by wzh上善若水
[MS] 【求助】CASTEP中任务(task)的选择问题? (1/1028) freshman8185 2010-07-07 2010-07-08 09:36:54 by bhcsmay
[MS] 【求助】MS图形 (0/129) number1xu 2010-07-08 2010-07-08 08:47:53 by number1xu
[MS] 【求助】ms 5.0 lic 有没有gaussian模块的? (2/379) tonytony823 2010-07-06 2010-07-07 22:08:28 by gongchangjie
[MS] 【求助】CASTEP中k points设置问题 (2/597) freshman8185 2010-07-07 2010-07-07 22:04:28 by freshman8185
[Vasp&Me ] 【求助】电子的温度可以设定吗? (4/1345) cuihang 2010-07-07 2010-07-07 19:47:52 by valenhou001
[MS] 【求助】CASTEP没有任何提示计算中断是什么原因? (2/382) mafei028 2010-05-31 2010-07-07 18:25:43 by franch
[MS] 【求助】MS打开的历史路径可否删除? (8/787) freshman8185 2010-07-05 2010-07-07 16:04:31 by gengw07
[热点前沿 ] 【求助】模拟化学反应动力学的计算软件 (4/1493) lgmweb 2010-06-15 2010-07-07 15:24:58 by lgmweb
[MS] 【求助】用CASTEP计算的时候出现问题    ( 1 2 ) (11/1734) freshman8185 2010-07-02 2010-07-07 14:14:28 by freshman8185
[Vasp&Me ] 【求助】LDA GGA 选择? (1/1293) cqgzc 2010-07-07 2010-07-07 12:03:21 by nxc0907
[MS] 【求助】求一些金属的内聚能 (3/2172) yanruwang 2010-07-06 2010-07-07 10:41:23 by fanchen021
[MS] 【求助】请问怎样建立Si-C-N无定形计算模型? (0/178) volcano99 2010-07-07 2010-07-07 10:12:38 by volcano99
[Wien2k& ] 【求助】需要wien2k 09 (7/1178) xunbao15 2010-05-10 2010-07-07 09:45:47 by kuangfg1987
[MS] 【求助】SPin具体值? (0/762) dyk325 2010-07-07 2010-07-07 09:27:01 by dyk325
[MS] 【求助】能带图中的曲线代表什么能量 (0/905) wzh上善若水 2010-07-07 2010-07-07 09:01:07 by wzh上善若水
[MS] 【求助】悲剧了,算着算着突然停电了。。。 (1/301) freshman8185 2010-07-06 2010-07-07 05:54:18 by yindeqiang
[MS] 【求助】原子带电量 (3/511) charityqi 2010-07-05 2010-07-06 17:41:30 by charityqi
[其他] 【求助】MikTex 相关的使用介绍谁有啊? (2/417) zhangweibi 2010-05-27 2010-07-06 15:32:41 by 水寿松
[QE(Pwsc ] 【求助】PWscf并行设置 (4/952) 暖秋 2010-07-04 2010-07-06 15:13:04 by xirainbow
[Vasp&Me ] 【求助】大家都用vasp做什么?? (1/866) longchang 2010-07-06 2010-07-06 14:58:51 by s20080718
[MS] 【求助】MS使用castep计算时为什么出现:Method of object failed (0/344) stonesu 2010-07-06 2010-07-06 12:42:40 by stonesu
[MS] 【求助】如何构建(1.732×1)的真空slab (2/267) mjjwhs 2010-07-05 2010-07-06 12:31:49 by souledge
[MS] 【求助】下面的k-point是如何设置的,请教 (3/444) gongchangjie 2010-07-05 2010-07-06 11:26:42 by qian8505
[其他] 【其他】关注非均相催化计算的虫子多来[理论催化]版看看吧 (2/313) cenwanglai 2010-07-04 2010-07-06 11:00:47 by Steven329
[MS] [关贴]【求助】求助 (0/111) 天天人间 2010-07-06 2010-07-06 09:32:02 by 天天人间
[MS] 【求助】初学者 (2/343) 天天人间 2010-06-20 2010-07-06 08:57:25 by 天天人间
[MS] 【求助】如何从某一特定面去看计算出的电子密度 (2/768) freshman8185 2010-07-05 2010-07-06 08:34:18 by akashia
[MS] 【求助】linux下MS运行的几个问题 (5/606) shuo2008 2010-06-24 2010-07-05 17:11:07 by xuexue9990
[Vasp&Me ] 【求助】求好心人再传一下vasp源程序 (0/173) wang-lf09 2010-07-05 2010-07-05 16:26:57 by wang-lf09
[MS] 【求助】求教castep中怎么算相互作用力? (4/1418) wang-lf09 2010-06-25 2010-07-05 16:22:18 by tomit
[其他] 【求助】材料模拟计算方面比较强的学校 (1/320) 火柴天堂7909 2010-07-05 2010-07-05 15:55:20 by tomit
[MS] 【求助】结构优化过程中总是出现如下问题? (8/1199) freshman8185 2010-07-05 2010-07-05 14:25:52 by freshman8185
[Vasp&Me ] 【求助】为何要做结构优化    ( 1 2 ) (13/1718) cqgzc 2010-06-19 2010-07-05 14:12:14 by Prettyswan
[Vasp&Me ] 【求助】如何使用 I_CONSTRAINED_M 限制磁矩方向? (1/1867) keitapsp 2010-07-03 2010-07-05 14:04:16 by keitapsp
[Vasp&Me ] 【求助】VASP有限差分计算力常数和声子振动频率 (1/1182) zhang668 2010-07-04 2010-07-05 13:53:46 by stractor
[MS] 【求助】新手求助建模的一些经验 (3/615) xuexue9990 2010-07-05 2010-07-05 12:56:45 by cenwanglai
[Vasp&Me ] 【求助】Performing VASP: mpich2 someties breaks down    ( 1 2 3 ) (21/2702) wnryc 2010-06-17 2010-07-05 09:46:26 by wnryc
[Vasp&Me ] 【求助】计算表面能怎样建模 (2/388) sunyang1988 2010-07-04 2010-07-05 08:37:33 by sunyang1988
[MS] 【求助】MS5.0提交castep后Job fail,有详细截图 (5/1092) 学员paSMd8 2010-07-03 2010-07-05 08:21:02 by gongchangjie
[MS] 【求助】MS在linux下的安装问题 (5/587) byin 2010-07-03 2010-07-04 21:25:46 by viplaji006
[MS] 【求助成功】castep计算时可以调整SCF吗 (2/377) 8240668 2010-07-03 2010-07-04 17:54:07 by 8240668
[Wien2k& ] 【求助】wien2k计算中怎么设置磁化方向?    ( 1 2 ) (12/1396) cocolv 2010-03-17 2010-07-04 15:19:47 by duanyan
[MS] 【求助】向上与向下自旋态密度发生错位??说明什么 (9/3102) yankai131 2010-07-03 2010-07-04 14:55:58 by cenwanglai
[热点前沿 ] 【分享】BigDFT 1.4-(PBC,K点,opencl) (评阅+3) (9/1004) 锐利的碎片 2010-07-01 2010-07-04 12:44:58 by yjmaxpayne
[MS] 【求助】什么样的图形能说明原子发生了自旋极化...? (3/952) yankai131 2010-07-03 2010-07-04 09:46:51 by yankai131
[MS] 【求助】请问MS如何显示多于三类原子 (3/629) sunyang1988 2010-07-03 2010-07-04 09:09:47 by aylayl08
[Vasp&Me ] 【求助】WARNING: stress and forces are not correct (0/1699) gaofenglili 2008-12-04 2010-07-03 15:37:22 by gaofenglili
[Vasp&Me ] 【求助】费米能级和stress and forces (3/925) xiaojie7783 2010-01-20 2010-07-03 15:33:02 by huangyc
[Vasp&Me ] 【求助】有没有能处理LORBIT=12的DOSCAR的软件? (6/1339) keitapsp 2010-06-14 2010-07-03 14:42:03 by keitapsp
[Vasp&Me ] [专家] 【求助】关于加压强结构优化的问题 (3/872) dxcharlary 2010-07-01 2010-07-03 10:45:54 by congmingbing
[MS] 【求助】关于NaCl的布居分析    ( 1 2 ) (10/1479) feass2 2010-06-30 2010-07-02 23:01:55 by zxzj05
[MS] 【求助】castep 多节点并行问题 (3/961) mjjwhs 2010-07-02 2010-07-02 18:06:55 by mjjwhs
[MS] 【求助】关于磁距的问题(DMOL3) (1/303) xbb421987 2010-07-01 2010-07-02 17:15:45 by jghe
[MS] 【求助】FM和AFM自旋优化结果分析 (金币≥100)(1/111) sss3012 2010-07-02 2010-07-02 17:07:40 by jghe
[其他] 【求助】RSH安装 (0/276) qnsyhanjiu 2010-07-02 2010-07-02 17:06:36 by qnsyhanjiu
[MS] 【求助】ms 5.0 问题 (0/183) tonytony823 2010-07-02 2010-07-02 16:04:47 by tonytony823
[MS] 【原创】由单一POSCAR文件得到material studio 的.XSD文件 (评阅+2) (2/3125) sjzxbe 2010-07-02 2010-07-02 15:33:29 by erylingjet
[MS] 【求助】新手求助 (1/717) 313838515 2010-07-02 2010-07-02 15:29:06 by 313838515
[MS] 【求助】晶体的结合能与键能 (6/2615) iamkz 2010-07-01 2010-07-02 14:31:31 by sunyang1988
[MS] 【求助】为什么我算的态密度图在0eV以上就没有电子了    ( 1 2 ) (12/1435) Hector8275 2010-06-28 2010-07-01 22:13:00 by Hector8275
[Vasp&Me ] 【求助】vasp的NEB计算,输出需要哪些参数? (7/2241) gaogh 2009-11-12 2010-07-01 20:12:47 by cenwanglai
[QE(Pwsc ] 【求助】PW计算速度 (5/885) 暖秋 2010-06-30 2010-07-01 17:32:44 by 暖秋
[Abinit] 【求助】abinit编译安装的并行和串行问题 (9/1461) xumc2000 2010-05-26 2010-07-01 17:25:57 by xumc2000
[Vasp&Me ] 【求助】跑vasp:有时出现这样的问题 (2/561) wnryc 2010-07-01 2010-07-01 16:32:23 by wnryc
[MS] 【其他】正版MS5.0中的DFTB+模块是否也只能用于计算C和H? (1/500) bhcsmay 2010-06-30 2010-07-01 15:19:19 by 沙风
[Vasp&Me ] 【求助】关于DFT+U的U值问题 (5/1349) sunyang1988 2010-06-30 2010-07-01 13:40:26 by sunyang1988
[其他] 【求助】哪些办法可以提高Dmol3计算精度 (1/250) 涅磐BornFirn 2010-07-01 2010-07-01 12:31:43 by zzy870720z
[MS] 【求助】分波态密度图问题 (4/1265) yankai131 2010-06-30 2010-07-01 09:42:31 by carlaty
[MS] 【求助】用MS进行XRD精修怎么样导入实验数据 (3/1900) zhou2008xy 2010-06-28 2010-07-01 08:57:17 by tonytony823
[Wien2k& ] 【求助】怎么计算声子 (5/1095) shiy 2010-05-17 2010-07-01 00:19:16 by zxzj05
[Abinit] 【其他】关于中子衍射图样 (1/357) qiqi2926 2010-06-24 2010-06-30 23:45:15 by zxzj05
[MS] 【求助】Zn-3d能级发生了劈裂与自旋发生劈裂,“劈裂”是什么意思?为什么会有? (4/2267) yankai131 2010-06-30 2010-06-30 23:05:27 by zxzj05
[MS] 【求助】pbs系统问题 (2/271) scq123 2010-06-30 2010-06-30 21:49:55 by zzy870720z
[MS] 【求助】如何从C原子的自旋态密度观察到:自旋向上被完全占据,而自旋向下被部分占 (2/448) yankai131 2010-06-27 2010-06-30 19:47:33 by yankai131
[MS] 【求助】形成能的计算    ( 1 2 ) (12/1023) leafting 2010-06-22 2010-06-30 19:10:22 by leafting
[Vasp&Me ] 【求助】lev00 version 3.20安装步骤 (金币≥2)(2/157) xiaoqiu007 2010-06-28 2010-06-30 18:22:10 by xiaoqiu007
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