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[热点] 青椒八年已不青，大家都被折磨成啥样了？ 879310504 2026-01-29 刚刚
[MS] [已完结]大虾帮看看我这哥吸收特性曲线为什么错了 (0/461) qh2014 2012-07-02 2012-07-02 06:49:24 by qh2014
[MS] [已完结]diamond图的x,y,z坐标 (2/420) lyl0514 2012-07-01 2012-07-01 21:02:17 by lyl0514
[MS] [已完结]MS运行问题 (5/1164) qj1989630 2012-06-29 2012-07-01 11:02:13 by qj1989630
[Siesta& ] [已完结]对称分子在ATK软件模拟计算下I-V曲线不对称是什么原因？可以提供文献出处最好 (1ST强帖+1)(5/2276) zhang-hang 2012-02-21 2012-07-01 07:56:41 by majiejili
[其他] [已完结]ATK软件种K点的设置 (8/1235) majiejili 2012-06-21 2012-07-01 07:46:43 by majiejili
[MS] [已完结]新人请教 如何建实验上没有晶体数据的晶体模型 (4/901) xingyexue 2011-11-16 2012-07-01 07:00:52 by 杨寻
[Vasp&Me ] [已完结]电荷密度中，有的原子不显示，请问是为什么？    ( 1 2 ) (10/1660) c03185 2012-06-27 2012-07-01 06:59:51 by c03185
[MS] [已完结]为什么有些物质随着截断能的增加总能量是下降的 (6/1478) fenyaowang 2012-06-29 2012-06-30 23:58:40 by newton3915
[Vasp&Me ] [已完结]请教有人用过黄良锋的hTST_code作指前因子计算不？    ( 1 2 ) (10/1191) 04nylxb 2012-06-27 2012-06-30 23:02:32 by 04nylxb
[热点前沿 ] [已完结]Orthorhombic（正交）CrN如何利用MS建模？ (2/330) gougou531 2012-06-11 2012-06-30 16:35:41 by gougou531
[MS] [已完结]dmol的dos (1/384) scq123 2012-06-30 2012-06-30 13:25:30 by scq123
[Vasp&Me ] [已完结]采用不同的ISMEAR，为什么dos会有如此大不同 (3/1112) xiaoluoj 2012-06-28 2012-06-29 23:57:23 by umklapp
[Vasp&Me ] [已完结]想计算用氧饱和的硅纳米线能带，如何在硅纳米线表面加氧形成氧化层？ (5/1193) leisy 2012-06-26 2012-06-29 23:25:29 by leisy
[MS] [已完结]MS5.5 License安装 (4/962) shmilylxc 2012-06-26 2012-06-29 21:32:07 by cosfrist
[MS] [已完结]在做DPD的时候遇到了点儿问题，请给大哥大姐帮忙看一下 (3/445) beyondboyy 2012-03-12 2012-06-29 16:51:00 by 水月笼沙
[Siesta& ] [已完结]求siesta赝势 (0/496) wangdading 2012-06-29 2012-06-29 15:45:44 by wangdading
[Vasp&Me ] [已完结]如何编译VASP的vtst的code？    ( 1 2 ) (15/2603) liufeila 2012-06-15 2012-06-29 09:09:53 by xiongb123456
[Vasp&Me ] [已完结]求助-关于VASP计算 服务器配置问题 (5/1469) qlm2001 2012-06-26 2012-06-28 20:18:16 by 04nylxb
[MS] [已完结]在MS中关于力学常数的设置 (0/580) 吴志兰 2012-06-28 2012-06-28 18:41:35 by 吴志兰
[MS] [已完结]拜求热电材料模拟及计算课件----刘惠军教授或者相关的计算方法 (6/2132) xjh_224 2011-11-21 2012-06-28 18:12:33 by zzubkf
[其他] [已完结]如何选取k点和截止能 (1/542) sidney_lz 2012-06-28 2012-06-28 11:08:35 by gemucai
[资源] [已完结]Vasp学习求助 (0/312) 锋线杀手 2012-06-28 2012-06-28 10:43:33 by 锋线杀手
[MS] [已完结][关贴]怎么做体吸附？ (7/890) mxl10000 2012-06-25 2012-06-28 09:19:27 by mxl10000
[Vasp&Me ] [已完结]急！有关自旋极化和自旋磁矩的问题 (4/2309) 阿黛拉 2012-06-27 2012-06-28 09:13:02 by piaoxue001
[Vasp&Me ] [已完结]静态计算 (4/574) yxz476440843 2012-04-25 2012-06-28 07:07:28 by yxz476440843
[Vasp&Me ] [已完结]p4vasp和gnuplot怎么画DOS和能带图 (0/2381) AesNaegea 2012-06-27 2012-06-27 21:47:30 by AesNaegea
[热点前沿 ] [已完结]关于singlet biradical character 计算 (0/516) hxzjt 2012-06-27 2012-06-27 21:28:15 by hxzjt
[Vasp&Me ] [已完结]berry phase 电极化 偏小    ( 1 2 ) (12/707) tuhaidan 2012-06-24 2012-06-27 21:15:34 by spur
[MS] [已完结]请问哪位大神知道怎么做体内参杂的？ (4/510) mxl10000 2012-06-27 2012-06-27 20:59:02 by mxl10000
[MS] [已完结]castep怎样计算扩散能 扩散系数、导电率 (2/1154) 建军 2012-06-26 2012-06-27 18:27:21 by 建军
[MS] [已完结]有关CASTEP模型求能带布里渊区的选取 (5/1459) 建军 2012-06-25 2012-06-27 18:24:13 by 建军
[MS] [已完结]MS能模拟电场对能带的影响吗 (0/582) sentaurus 2012-06-27 2012-06-27 18:02:46 by sentaurus
[QE(Pwsc ] [已完结]pwscf 纯菜鸟弱问关于pp.x和能带图 (6/1466) volcano93 2012-06-25 2012-06-27 17:05:03 by volcano93
[Vasp&Me ] [已完结]flexible boundary condition VS periodic boundary condition? (0/213) dyc_2008 2012-06-27 2012-06-27 16:11:45 by dyc_2008
[Vasp&Me ] [已完结]CINEB (2/1223) liuqun 2012-06-11 2012-06-27 15:33:30 by liuqun
[其他] [已完结]GULP (0/382) shui449 2012-06-27 2012-06-27 15:15:59 by shui449
[MS] [已完结]分子动力学计算 (7/2135) shui449 2012-06-25 2012-06-27 15:13:27 by shui449
[Vasp&Me ] [已完结]能带图小问题 (评阅-10) (6/463) 人生果 2012-06-27 2012-06-27 14:41:36 by 人生果
[MS] [已完结]怎么能够看出Castep计算后到底收敛还是没有收敛？ (5/1896) mxl10000 2012-06-26 2012-06-27 14:34:14 by mxl10000
[MS] [已完结]求助：MS能够计算Th4+在钾长石表面的吸附结构吗？？ (1/326) guoguo2009 2012-06-25 2012-06-27 11:35:22 by guoguo2009
[MS] [已完结]MS supercell问题 (2/1232) piaocjj 2012-06-27 2012-06-27 11:20:33 by lgf9f18
[热点前沿 ] [已完结]collinear AFM 什么意思?    ( 1 2 ) (评阅-8) (13/1339) mao_benben 2012-06-25 2012-06-27 10:34:23 by mao_benben
[MS] [已完结]Dmol3计算态密度请教 (0/832) littlevera 2012-06-27 2012-06-27 10:29:05 by littlevera
[Siesta& ] [已完结]【求助】ATK初始电荷密度对电流结果影响很大 (0/531) issac998 2012-06-27 2012-06-27 09:43:38 by issac998
[QE(Pwsc ] [已完结]求Au原子模守恒赝势 (8/2251) newton3915 2012-06-23 2012-06-27 08:57:26 by longchzh120
[MS] [已完结]MS中gateway (2/452) shmilylxc 2012-06-25 2012-06-26 22:51:41 by 建军
[MS] [已完结]GGA+ U计算问题 (1/1191) fyh987 2012-06-26 2012-06-26 20:55:16 by fyh987
[MS] [已完结]Elastic Constants——more——Number of step for each strain (4/1028) xd星期八 2011-05-15 2012-06-26 20:16:36 by 一山
[Vasp&Me ] [已完结]紧急求助！！！！计算硫酸锌的介电常数 (0/501) ssmile37 2012-06-26 2012-06-26 14:56:21 by ssmile37
[MS] [已完结]这是什么单位 (2/276) hwceng0816 2012-06-24 2012-06-26 14:49:03 by hwceng0816
[其他] [已完结]求助正交相Bi5Nb3O15的CIF卡片及ICSD内容，万分感谢 (0/276) redflyingbird 2012-06-26 2012-06-26 14:16:59 by redflyingbird
[Vasp&Me ] [已完结]求助：如果在vasp中加磁场    ( 1 2 ) (11/2119) liuhuimeiwoo 2012-06-07 2012-06-26 13:31:29 by wenjlu
[Wien2k& ] [已完结]wien2k orthorhombic 结构优化 (1/567) wswangs 2012-06-25 2012-06-26 10:29:32 by wswangs
[Vasp&Me ] [已完结][关贴]求助几个元素的赝势 (0/469) 花无刺 2012-06-26 2012-06-26 08:51:26 by 花无刺
[热点前沿 ] [已完结]frustrated magnet 材料 如何确定spin up=？ (5/1296) mao_benben 2012-06-14 2012-06-26 00:26:00 by umklapp
[QE(Pwsc ] [已完结]LDA+U遇到的一个奇怪的问题？？？    ( 1 2 ) (14/2765) hanyanli0475 2012-06-09 2012-06-26 00:18:25 by ChemiAndy
[Vasp&Me ] [已完结]新手求教！ 在VASP中 怎样加入电子或空穴 并固定电子或空穴的位置呢？ (2/1699) xingyexue 2012-06-25 2012-06-25 23:37:19 by umklapp
[MS] [已完结]castep吸附数据分析问题 (4/1229) nan1026feng 2012-06-24 2012-06-25 21:36:53 by franch
[Vasp&Me ] [已完结]HSE能否进行非自洽的计算    ( 1 2 ) (10/2054) lascqy 2012-05-18 2012-06-25 21:22:11 by lbing9002
[Vasp&Me ] [已完结]求助高手帮忙解决初始磁矩设置问题... (3/1535) physiclin 2011-08-26 2012-06-25 21:03:23 by umklapp
[Vasp&Me ] [已完结]求解掺杂后键长变化的物理机制 (2/551) physiclin 2011-11-17 2012-06-25 20:48:30 by umklapp
[Vasp&Me ] [已完结]ENCUT (2/311) fjfuzhou 2012-06-20 2012-06-25 20:46:46 by 06022043
[Vasp&Me ] [已完结]CINEB过渡态不收敛 (1/1018) liufeila 2012-06-25 2012-06-25 16:33:25 by likai0106
[Vasp&Me ] [已完结]NEB算法如何进行零点能修正 (1/793) likai0106 2012-05-11 2012-06-25 16:31:57 by lbing9002
[MS] [已完结]求助，大家帮忙看一下 (3/651) convenient 2012-06-21 2012-06-25 16:18:25 by leehappy
[QE(Pwsc ] [已完结]Quntum espresso “relax” 计算出错    ( 1 2 ) (11/1619) yanglina062 2012-05-23 2012-06-25 14:25:12 by yanglina062
[Vasp&Me ] [已完结]求助关于vasp磁矩设置的说明书的详细理解    ( 1 2 ) (12/3844) physiclin 2011-10-21 2012-06-25 08:31:57 by shagua8352
[其他] [已完结]Gaussian几何优化过氧化氢分子，氧氧键断裂，这是怎么回事？？ (2/1633) Zeochem 2012-06-10 2012-06-24 21:59:43 by lingtao
[Vasp&Me ] [已完结]能带图的特殊K点问题 (0/697) yxz476440843 2012-06-23 2012-06-23 22:22:44 by yxz476440843
[Abinit] [已完结]急求问题:abinit计算弹性常数的方法 (0/333) yjwyjwyjw 2012-06-23 2012-06-23 16:39:40 by yjwyjwyjw
[MS] [已完结]castep算raman的时候怎么设置频率范围啊？ (0/383) cailiaohq 2012-06-23 2012-06-23 10:20:07 by cailiaohq
[Vasp&Me ] [已完结]怎么让Vasp输出自洽后的Hamiltonian 和 Overlap矩阵？ (5/879) tsh8167 2012-06-11 2012-06-23 03:07:36 by umklapp
[Vasp&Me ] [已完结]VASP频率 (5/708) liuqun 2012-06-21 2012-06-22 17:41:07 by hakuna
[其他] [已完结]怎么数据分析？ (2/372) gxwan 2012-06-22 2012-06-22 15:58:05 by gxwan
[Vasp&Me ] [已完结]画能带图的时候应该是以哪个费米能级为标准？ (2/1186) haowenping 2012-06-21 2012-06-22 11:01:57 by boqun09
[MS] [已完结]过渡态收索中出现reaction preview error (3/1622) zhuzisummer 2012-06-20 2012-06-22 10:52:37 by zhuzisummer
[资源] [已完结]DFT (0/434) xxjiang 2012-06-22 2012-06-22 10:32:06 by xxjiang
[Vasp&Me ] [已完结]求vasp输出文件中每一行代表意思的详解 (1/340) fy-dream 2012-06-21 2012-06-22 08:48:25 by yinwei_li
[MS] [已完结]如何使用MS建立Al和石墨或石墨烯的界面？请高手指点 (4/1149) caravel 2012-06-19 2012-06-21 22:49:31 by caravel
[MS] [已完结]CASTEP空带数设置 (4/2001) hwceng0816 2012-06-19 2012-06-21 21:43:58 by 绿世奇球
[热点前沿 ] [已完结]电荷差分密度具体作图方法 (1/1302) 薛金祥 2012-06-19 2012-06-21 20:11:43 by 贺仪
[其他] [已完结]吸附模型求助，急！！ (0/294) hjf89418 2012-06-21 2012-06-21 19:21:49 by hjf89418
[MS] [已完结]MS5.5安装过程中没有ｍｓｉ。ｌｉｃ，这是怎么回事？应该怎么进行下去？ (2/513) mxqing 2012-06-21 2012-06-21 16:36:09 by youzhizhe
[Vasp&Me ] [已完结]关于vasp的INCAR中NUPDOWN设置问题 (1/979) xiongb123456 2012-06-20 2012-06-20 17:02:47 by xiongb123456
[MS] [已完结]弹性常数的含义 (0/2179) qiyuanyuan 2012-06-20 2012-06-20 16:13:05 by qiyuanyuan
[MS] [已完结]berry phase 除了计算铁电体以外，还能计算别的晶体吗？ (7/928) lyl0514 2012-06-19 2012-06-20 15:28:16 by lyl0514
[Vasp&Me ] [已完结]静态计算忘记写一个文件了， 怎么补救？ (2/418) xiaoluoj 2012-06-19 2012-06-20 12:37:04 by xiaoluoj
[Wien2k& ] [已完结]wien2k编译出错 (6/1427) bluejh 2012-06-18 2012-06-19 16:22:20 by bluejh
[Vasp&Me ] [已完结]在VASP计算中参数ISIF怎样设置才合理 (1/1088) qiaohongbo 2012-06-19 2012-06-19 11:19:32 by wangziyan3
[MS] [已完结]不能找到基态能，请高人指教 (3/867) gy850501 2012-06-18 2012-06-19 10:52:07 by hwceng0816
[热点前沿 ] [已完结]比较的大的模型弛豫，可以设置温度。具体软件名称 (0/277) zhizhuopaigu 2012-06-19 2012-06-19 09:47:47 by zhizhuopaigu
[其他] [已完结]求夏建白《现代半导体物理》 (2/455) 韩D小希 2012-06-18 2012-06-19 08:45:33 by 韩D小希
[Vasp&Me ] [已完结]怎么从HSE的输出中看运行进度？ (2/1140) mazuju028 2012-06-18 2012-06-18 23:12:33 by mazuju028
[Vasp&Me ] [已完结]分析价带顶导带底的能带 (9/2116) lufly89 2012-06-16 2012-06-18 16:54:21 by lufly89
[MS] [已完结]阳离子，阴离子 (0/258) 李佳佳佳 2012-06-18 2012-06-18 14:02:11 by 李佳佳佳
[Vasp&Me ] [已完结]VASP计算cl-NEB出错，还请虫友们帮忙解决 (1/493) lijuanshu 2012-06-17 2012-06-18 11:06:00 by xiongb123456
[Vasp&Me ] [已完结]vasp求助 (0/166) fjfuzhou 2012-06-18 2012-06-18 10:47:30 by fjfuzhou
[QE(Pwsc ] [已完结]请问谁有碳的LDA-Troullier-Martin的模守恒赝势 (0/365) 学员UKbkc5 2012-06-18 2012-06-18 10:36:46 by xijinyang
[MS] [已完结]求查ICSD，La2Ti2O7，谢谢 (2/604) wuguohao111 2012-06-17 2012-06-18 09:40:01 by wuguohao111
[Vasp&Me ] [已完结]vasp5.2.2计算大体系出错 (9/2360) liliangfang 2012-06-10 2012-06-17 22:48:03 by souledge
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