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[热点] 博士申请 张城斐 2026-06-10 刚刚
[Vasp&Me ] 【求助】优化晶格常数问题 (2/493) vaspnew 2010-07-11 2010-07-11 16:29:47 by vaspnew
[MS] 【求助】如何解释氢键的键电荷布局是负数 (3/1699) xindushu 2010-03-08 2010-07-11 15:08:26 by yangkunspace
[MS] 【求助】ms中castep提任务 (9/1633) lishufei 2010-07-04 2010-07-11 14:30:30 by MLQMLQ
[MS] 【求助】castep+自由能+具体操作(求助中) (1/732) qx0813 2010-07-10 2010-07-10 23:38:24 by cenwanglai
[其他] 【原创】第三届计算纳米科学与新能源材料研讨会第二轮通知    ( 1 2 3 ) (21/2615) nanomd 2010-06-19 2010-07-10 23:18:18 by jwucn
[Vasp&Me ] 【求助完毕】LMAXPAW 和LMINPAW设置与PROCAR中的f有关吗? (1/608) cenwanglai 2010-07-04 2010-07-10 21:29:26 by toz66
[Vasp&Me ] 【求助】Berry Phase算铁电极化的问题 (6/2076) zhang668 2010-07-04 2010-07-10 21:21:09 by 美国老太太
[MS] 【求助】Castep 大角度重合位置点阵晶界怎么建模 (0/1461) singlecat 2010-07-08 2010-07-10 20:40:24 by singlecat
[Siesta& ] 【求助】求助理解 *.DOWN.AVTRANS (0/240) lionz 2010-07-07 2010-07-10 20:40:14 by lionz
[MS] 【求助】非常想了解权重因子的计算过程! (0/249) lhw1012qf 2010-07-10 2010-07-10 20:39:50 by lhw1012qf
[Vasp&Me ] 【求助】hit a member that was already found in another star (8/1108) Prettyswan 2010-07-03 2010-07-10 16:41:35 by ApolloYang
[Vasp&Me ] 【求助】求intel提供的vasp编译的makefile (3/848) lgxyz 2010-07-10 2010-07-10 15:55:48 by wuli8
[MS] 【求助】吸附能多大为物理吸附? (4/3424) ddang100 2010-06-21 2010-07-10 10:18:16 by ddang100
[MS] 【求助】MS的CUDA问题 (3/814) shelay 2010-07-10 2010-07-10 10:05:45 by yjmaxpayne
[Vasp&Me ] 【求助成功】VASP中,如何固定磁矩做结构优化    ( 1 2 ) (14/4110) 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 ) (12/1559) tsh8167 2010-06-24 2010-07-10 08:56:48 by wring9005
[Siesta& ] 【其他】siesta 挑战帖    ( 1 2 ) (评阅+1) (12/993) 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? (3/860) 后天一 2010-04-22 2010-07-09 18:11:05 by goldenfisher
[Vasp&Me ] 【求助】NBANDS和d band center (6/2554) 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) (1/865) sanshuai 2010-07-09 2010-07-09 11:08:16 by congmingbing
[MS] 【求助】关于orbit 求助 (5/434) 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 (2/590) 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 (2/283) number1xu 2010-07-08 2010-07-09 07:46:59 by number1xu
[MS] 【求助】band-gap如何计算 (3/2724) 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) (14/3123) zdhlover 2009-12-20 2010-07-08 20:33:48 by 328756249
[Vasp&Me ] 【其他】杂化泛函问题 (2/421) 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 (6/1926) 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 ) (14/836) wo8165827 2010-07-08 2010-07-08 17:13:39 by wo8165827
[MS] 【求助】原子坐标是负数 (4/880) zxling 2010-07-08 2010-07-08 16:56:09 by 爱惜花草
[Vasp&Me ] 【求助】IALGO 设置问题 (4/2309) 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 ) (11/2894) 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 (2/711) 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 (3/827) 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 ) (23/2026) calos818 2010-07-05 2010-07-08 13:49:31 by calos818
[Abinit] 【求助】DFT 计算气体 (4/1036) hyde1022 2010-07-07 2010-07-08 12:37:45 by valenhou001
[MS] 【求助】怎么获得bond population? (4/1096) 278036903 2010-07-07 2010-07-08 10:14:32 by cherrily
[MS] 【求助】安装Materials Studio 5.0问题 (3/1140) 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 (9/2800) 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? (1/1060) freshman8185 2010-07-07 2010-07-08 09:36:54 by bhcsmay
[MS] 【求助】MS图形 (0/154) 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? (2/417) tonytony823 2010-07-06 2010-07-07 22:08:28 by gongchangjie
[MS] 【求助】CASTEP中k points设置问题 (2/669) 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? (4/1484) 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? (2/433) 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? (8/1051) 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 (4/1671) 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 ) (11/2108) freshman8185 2010-07-02 2010-07-07 14:14:28 by freshman8185
[Vasp&Me ] 【求助】LDA GGA 选择? (1/1322) cqgzc 2010-07-07 2010-07-07 12:03:21 by nxc0907
[MS] 【求助】求一些金属的内聚能 (3/2312) 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? (0/197) volcano99 2010-07-07 2010-07-07 10:12:38 by volcano99
[Wien2k& ] 【求助】需要wien2k 09 (7/1333) xunbao15 2010-05-10 2010-07-07 09:45:47 by kuangfg1987
[MS] 【求助】SPin具体值? (0/787) 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 (0/926) 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。。。 (1/333) freshman8185 2010-07-06 2010-07-07 05:54:18 by yindeqiang
[MS] 【求助】原子带电量 (3/560) 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? (2/474) zhangweibi 2010-05-27 2010-07-06 15:32:41 by 水寿松
[QE(Pwsc ] 【求助】PWscf并行设置 (4/1030) 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?? (1/905) 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 (0/371) 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 (2/293) 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 (3/484) 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 (2/362) cenwanglai 2010-07-04 2010-07-06 11:00:47 by Steven329
[MS] [关贴]【求助】求助 (0/129) 天天人间 2010-07-06 2010-07-06 09:32:02 by 天天人间
[MS] 【求助】初学者 (2/410) 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 (2/875) 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 (5/738) 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 (0/184) 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? (4/1616) 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 (1/369) 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? (8/1412) 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 ) (13/1905) 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? (1/1908) 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 (1/1269) 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 (3/757) 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 ) (21/3050) 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 (2/412) 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 (5/1471) 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 (5/666) 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 (2/398) 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 ) (12/1659) 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 (9/3218) 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) (9/1246) 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...? (3/1090) 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 (3/681) sunyang1988 2010-07-03 2010-07-04 09:09:47 by aylayl08
[Vasp&Me ] 【求助】WARNING: stress and forces are not correct (0/1766) gaofenglili 2008-12-04 2010-07-03 15:37:22 by gaofenglili
[Vasp&Me ] 【求助】费米能级和stress and forces (3/1094) 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? (6/1541) 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 (3/1034) 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 ) (10/1763) feass2 2010-06-30 2010-07-02 23:01:55 by zxzj05
[MS] 【求助】castep 多节点并行问题 (3/1143) mjjwhs 2010-07-02 2010-07-02 18:06:55 by mjjwhs
[MS] 【求助】关于磁距的问题(DMOL3) (1/332) 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 (0/329) qnsyhanjiu 2010-07-02 2010-07-02 17:06:36 by qnsyhanjiu
[MS] 【求助】ms 5.0 问题 (0/207) 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) (2/3334) sjzxbe 2010-07-02 2010-07-02 15:33:29 by erylingjet
[MS] 【求助】新手求助 (1/742) 313838515 2010-07-02 2010-07-02 15:29:06 by 313838515
[MS] 【求助】晶体的结合能与键能 (6/2956) 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 ) (12/1585) 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? (7/2574) gaogh 2009-11-12 2010-07-01 20:12:47 by cenwanglai
[QE(Pwsc ] 【求助】PW计算速度 (5/984) 暖秋 2010-06-30 2010-07-01 17:32:44 by 暖秋
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