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[热点] 是这周出结果还是下周出结果？ yuleib84 2026-08-18 刚刚
[MS] [已完结]我算出的结果BandStructure和DOS不能用scisser operator模拟实验的gap，怎么办？ (0/297) huahuazan 2012-04-10 2012-04-10 15:46:08 by huahuazan
[MS] [已完结]MS中的discover setup计算合金如何设置 (0/704) qx0813 2012-04-10 2012-04-10 15:37:48 by qx0813
[MS] [已完结]如何能计算的更快？ (5/1209) 蔡锋同学 2012-04-09 2012-04-10 14:27:39 by qx0813
[其他] [已完结]thermocal P版本第36个例子中的问题 (0/1014) popo0810 2012-04-10 2012-04-10 14:07:07 by popo0810
[MS] [已完结]用MS软件castep计算体系能量时，系统计算终止，请各位给予帮助，灰常感谢！ (4/1666) kattygirl 2012-04-09 2012-04-10 13:25:02 by kattygirl
[MS] [已完结]作图求教 (1/310) shelay 2012-04-10 2012-04-10 13:20:46 by avast2009
[Wien2k& ] [已完结]求助 ELK软件的学习！ (4/1783) shihuangzhe 2012-03-30 2012-04-10 13:06:59 by tanloer
[QE(Pwsc ] [已完结]求用espresso4.3.2版本计算neb范例 (0/1893) cailu007 2012-04-10 2012-04-10 11:44:14 by cailu007
[Vasp&Me ] [已完结]请问此势能面如何做? (6/2977) piaoxue001 2012-04-09 2012-04-10 09:00:00 by piaoxue001
[Wien2k& ] [已完结]wien2k的使用 (0/414) liyanliyan 2012-04-10 2012-04-10 08:35:01 by liyanliyan
[Wien2k& ] [已完结]怎样用origin画能带结构图啊，敬请高手指导 (5/1708) lan徉yang 2011-06-24 2012-04-10 07:24:36 by gougou531
[MS] [已完结]算CdS的核磁共振时出现这样的问题,怎么回事呢 (0/318) 张强小虫 2012-04-09 2012-04-09 21:49:41 by 张强小虫
[MS] [已完结]关于电荷布居的问题 (3/1804) luoluoasdf 2012-04-09 2012-04-09 21:39:07 by shmilylxc
[其他] [已完结][关贴]求 文献 2篇 (0/140) 李佳佳佳 2012-04-09 2012-04-09 21:08:12 by 李佳佳佳
[MS] [已完结]mol%的请教。请大侠帮我看看。 (9/1842) hecking 2012-04-09 2012-04-09 19:57:34 by hecking
[Vasp&Me ] [已完结]缺陷形成能计算    ( 1 2 ) (11/7221) chengliping 2011-11-18 2012-04-09 17:42:13 by pyuting
[其他] [已完结]Ti单质加自旋极化与不加自旋极化计算的能量有没有区别？ (4/2141) dalongmao 2012-04-08 2012-04-09 17:14:56 by llilanlanabc
[MS] [已完结]Mg17Al12 和 Al3Mg2 的晶体结构（原子的分数坐标），建好后的结构模型 (1/2575) zjj760120 2012-04-09 2012-04-09 16:41:09 by qx0813
[QE(Pwsc ] [已完结]relax计算停住了。大家看看是怎么回事    ( 1 2 3 ) (24/2060) pariah 2012-04-06 2012-04-09 15:32:17 by pariah
[Siesta& ] [已完结]请教：为何COOP编译不成功？ (2/401) identation 2011-09-10 2012-04-09 11:34:05 by veryhugefish
[Vasp&Me ] [已完结]敬请高手分析一下下面的差分电荷密度图 (2/737) fly_elephan 2012-04-07 2012-04-09 10:48:28 by s20080718
[Vasp&Me ] [已完结]请教各位大侠 这种能带图是怎么画的？ (1/1605) stewart1922 2012-04-09 2012-04-09 10:43:25 by s20080718
[MS] [已完结]求助：我想问一下具体根据什么来判断材料具有稀磁性 (0/284) xiaowawa2222 2012-04-09 2012-04-09 09:28:00 by xiaowawa2222
[MS] [已完结]castep运行后，文档status一直弹不出来，状态一直在running，请高手指教 (5/2229) fplh 2012-04-06 2012-04-09 08:10:32 by qx0813
[Vasp&Me ] [已完结]vasp 那些参数设置可以影响到磁性计算的磁矩    ( 1 2 ) (12/5379) gougou531 2011-11-12 2012-04-09 07:39:53 by lnzwyh
[Abinit] [已完结]input.kpt文件里面的shiftk是什么意思？ (1/1429) haowenping 2011-11-11 2012-04-09 06:44:35 by haowenping
[Vasp&Me ] [已完结]收敛测试,　LaFeO3, 能量变化异常 (0/585) qphll 2012-04-09 2012-04-09 01:02:12 by qphll
[MS] [已完结]MS 6.0何是才能与我们这些穷学生见面啊？ (7/1202) wfbgc 2012-04-05 2012-04-08 22:50:15 by wfbgc
[Vasp&Me ] [已完结]vasp编译 (7/1006) huangyc 2012-04-07 2012-04-08 20:45:10 by huangyc
[其他] [已完结]CASTEP计算MoS2声子谱出错 (1/1234) flcz 2012-03-29 2012-04-08 18:33:42 by youqin5912
[Vasp&Me ] [已完结]求助，VASP下怎么用molden读出图形 (2/574) liufeila 2012-04-07 2012-04-08 15:43:06 by liufeila
[Vasp&Me ] [已完结]求助VASP计算有效质量的输入文件示例 (3/1456) wanggy789 2012-04-07 2012-04-08 13:34:42 by fzx2008
[MS] [已完结]用Dmol计算Fe吸附石墨烯优化时自旋问题 (5/1722) yushengbest 2012-03-11 2012-04-08 11:29:52 by hwf70513012
[MS] [已完结]关于 MS 5.5并行的问题 (4/1707) rdw00 2012-04-05 2012-04-08 08:46:46 by huweny87
[QE(Pwsc ] [已完结]用Xcrysden制作原子振动的动画的问题    ( 1 2 ) (16/3372) gemucai 2011-05-19 2012-04-08 06:54:48 by gemucai
[MS] [已完结]求助！MoS2的晶格参数和原子坐标 用于MS建模 (2/1339) haoziok 2012-04-06 2012-04-07 22:50:49 by haoziok
[MS] [已完结]关于CASTEP中断计算后继续计算的问题 (5/2995) hwceng0816 2012-03-29 2012-04-07 16:35:24 by wds_3817
[MS] [已完结]material studio中提取结构图    ( 1 2 3 ) (21/4301) hzp2711277 2012-04-04 2012-04-07 15:24:40 by avast2009
[MS] [已完结]如何判断体系是否稳定    ( 1 2 3 ) (27/4820) tequila2008 2012-04-05 2012-04-07 15:20:30 by avast2009
[Vasp&Me ] [已完结]求助！！运行mpirun总是出错 (1/3645) njhf 2012-04-05 2012-04-07 15:03:39 by liliangfang
[Vasp&Me ] [已完结]利用GGA+U计算ZnO带隙的问题 (3/1907) tider 2011-12-26 2012-04-07 14:07:49 by JemmyGuns
[Wien2k& ] [已完结]急需wien2k安装软件包以及在linux上的安装详解 (3/1921) fei148371116 2011-12-19 2012-04-07 13:47:20 by gougou531
[MS] [已完结]CASTEP计算弹性常数不收敛 (0/726) zpl1986 2012-04-07 2012-04-07 12:22:23 by zpl1986
[热点前沿 ] [已完结]单位转换 (2/309) rex881026 2012-04-06 2012-04-07 12:21:43 by rex881026
[Vasp&Me ] [已完结]断电 ISTART＝1 WAVECAR：different cutoff or change in lattice found (8/3447) tuhaidan 2012-02-08 2012-04-07 10:18:56 by 静@思
[Vasp&Me ] [已完结]非共线能带计算中kpoints改变之后出错 (2/645) liuhuimeiwoo 2012-04-06 2012-04-07 09:46:23 by liuhuimeiwoo
[MS] [已完结]画结构 (2/347) zcy_langmuir 2012-04-07 2012-04-07 09:18:22 by zcy_langmuir
[Vasp&Me ] [已完结]DOS 能带结构 E-fermi (4/2209) tuhaidan 2012-04-06 2012-04-06 23:02:23 by uuv2010
[MS] [已完结]Torque3.0.0在MS4.2实现的问题！ (4/572) shxincui518 2012-03-30 2012-04-06 21:44:31 by shxincui518
[MS] [已完结]MS中的哪些模块能计算体系的热力学稳定性？ (2/1265) xjz_zjx 2012-04-06 2012-04-06 20:48:15 by xjz_zjx
[热点前沿 ] [已完结]Nb2C的晶体参数 (0/870) janet2012222 2012-04-06 2012-04-06 18:00:32 by janet2012222
[Wien2k& ] [已完结]求教一个WIEN2K的”ENERGY to separate core and valence states“的选取的问题。 (2/887) stxjlyh 2012-04-06 2012-04-06 17:55:34 by stxjlyh
[Vasp&Me ] [已完结]求助，同一种材料，算不同结构时，ISIF取几呢 (5/1411) zhangdelin0000 2012-04-06 2012-04-06 17:06:49 by zhangdelin0000
[Vasp&Me ] [已完结]单原子在金红石结构中的能量 (4/1701) dfy50 2012-04-04 2012-04-06 17:01:06 by rxd337
[热点前沿 ] [专家] [已完结]如何确定费米能级是否大于某声子模态的能量？ (评阅+3) (4/1645) souledge 2012-04-05 2012-04-06 16:12:26 by souledge
[MS] [已完结]几何优化 (7/2421) landplay 2012-03-16 2012-04-06 14:59:42 by qx0813
[MS] [已完结]如何导出六角氮化硼 (6/1612) 李佳佳佳 2012-04-05 2012-04-06 13:47:00 by 李佳佳佳
[Vasp&Me ] [已完结]两个原子的局域态密度在费米处重叠 (4/2792) windblue 2012-04-02 2012-04-06 13:46:11 by tider
[MS] [已完结]MS计算光学吸收谱 (4/2704) fyh987 2012-03-14 2012-04-06 11:17:45 by fyh987
[MS] [已完结]求介观聚集体均方回转半径 (2/727) jolly1987 2012-04-06 2012-04-06 09:57:48 by jolly1987
[MS] [已完结]material studio中如何拉伸原子之间的键长 (3/3927) 沐浴晨光_7月 2012-04-05 2012-04-06 09:28:06 by avast2009
[MS] [已完结]初学MS (8/950) shuiluohan86 2012-03-31 2012-04-06 09:27:24 by avast2009
[其他] [已完结]基组问题请教 (0/251) yqzhang6518 2012-04-06 2012-04-06 08:30:34 by yqzhang6518
[MS] [已完结]聚合物结晶模拟 (1/643) xingshili 2011-05-19 2012-04-06 07:45:40 by damihu2011
[Vasp&Me ] [已完结]求助：LDA+U计算时，Sr的U、J参数取为多少？ (2/860) WDD880227 2012-04-05 2012-04-06 00:29:26 by souledge
[MS] [已完结]Castep算声子 (3/401) gudutu19 2012-04-04 2012-04-05 23:12:53 by gudutu19
[MS] [已完结]含有Ni元素的金属间化合物CASTEP几何优化 (0/341) hwceng0816 2012-04-05 2012-04-05 22:45:52 by hwceng0816
[Wien2k& ] [已完结]同一问题，wien2k与vasp的计算结果会相差很多吗？ (2/1374) 大瑶Alice 2012-04-02 2012-04-05 20:53:48 by 大瑶Alice
[Vasp&Me ] [已完结]磷酸钒锂的结构图cif 文件 (2/855) 灵灵呢 2011-12-08 2012-04-05 17:40:32 by fzx2008
[Siesta& ] [已完结]有关ATK和siesta结构优化问题 (2/1161) arthurt53 2012-04-05 2012-04-05 15:33:50 by zhangguangping
[Vasp&Me ] [已完结]使用VASP模拟计算材料的电容值 (0/722) huangL0905 2012-04-05 2012-04-05 15:06:07 by huangL0905
[其他] [已完结][关贴]最近想研究一下 催化剂中的 活性中心模拟的问题 有没有做类似的啊？ (0/216) avatar_man 2012-04-05 2012-04-05 14:17:20 by avatar_man
[Vasp&Me ] [已完结][求助]对掺杂Fe的半导体进行磁性计算 (2/609) lizeqian 2012-04-04 2012-04-05 12:37:19 by lizeqian
[Abinit] [已完结]abinit软件安装（加50金币） (3/1007) 月下冰魂 2011-11-10 2012-04-05 10:27:33 by souledge
[QE(Pwsc ] [已完结]pwscf 优化错误 diagonalization (DSYGV*) failed    ( 1 2 ) (11/1450) minmin_0082003 2012-02-27 2012-04-05 10:16:33 by xwu10
[热点前沿 ] [已完结]求教Rivlin-Ericksen模型方程的各部分参数意义及模型方程的一般形式 (0/497) onwardupward 2012-04-05 2012-04-05 09:40:16 by onwardupward
[其他] [已完结]节点任务如何自动继续？ (6/799) haowenping 2012-02-24 2012-04-04 23:17:10 by 贺仪
[其他] [已完结]请大家帮忙分析一个态密度和能带结构 (2/549) sands1978 2012-04-01 2012-04-04 22:57:01 by gkf高
[Vasp&Me ] [专家] [已完结]使用PGI编译VASP中无法使用长数组 (5/1833) souledge 2012-04-03 2012-04-04 19:39:26 by souledge
[MS] [已完结]高压下氢气的总能量该怎么算 (5/2785) happinesslyl 2012-04-02 2012-04-04 17:07:13 by happinesslyl
[Vasp&Me ] [已完结]vasp中的化学键怎么体现出来呢？    ( 1 2 ) (18/2338) qianbj2006 2012-03-27 2012-04-04 16:48:29 by 神迹天空
[QE(Pwsc ] [已完结]求教：对于轻原子，B，C，N之类的。pwscf能做全电子计算么？ (2/499) lowsfer 2012-04-01 2012-04-04 16:00:36 by gemucai
[MS] [已完结]怎么添加氧间隙 (1/571) zhaoling1985 2012-04-03 2012-04-04 15:48:28 by huangll99
[Vasp&Me ] [已完结]如何提高vasp.5的速度 (2/1193) huangyc 2012-04-03 2012-04-04 15:06:06 by huangyc
[MS] [已完结]老调重谈，CASTEP计算能量上升全攻略 (3/1373) hwceng0816 2012-04-03 2012-04-04 09:37:28 by huweny87
[其他] [已完结]APL投稿Latex格式问题，是否要单独留一个摘要页？ (1/574) zhang668 2012-04-03 2012-04-04 09:33:38 by buct2010
[MS] [已完结]MS中能否绕X轴旋转任意准确角度 (0/410) Yolanda7 2012-04-04 2012-04-04 08:56:41 by Yolanda7
[QE(Pwsc ] [已完结]pwscf 做完nscf之后 找不到charge-density.xml 也就没法做DOS了 这是怎么回事啊 (2/801) topten-gg 2012-04-02 2012-04-03 20:22:54 by hanyanli0475
[MS] [已完结]在ms中 怎么搭建带有2个结晶水的BPO4.2H2O? (2/487) 2235803 2012-03-31 2012-04-03 20:09:12 by dxcharlary
[Vasp&Me ] [已完结]EDIFF单位的问题，急用 (4/1962) 静@思 2012-04-02 2012-04-03 14:56:54 by thinkllh
[MS] [已完结]求助，我在运行时出现这样的问题，怎么解决呢 (2/417) xiaowawa2222 2012-04-01 2012-04-03 11:28:16 by lbambool
[MS] [已完结]Xshell中计算MS的题，计算结束的标志是什么？ (5/1590) huahuazan 2012-04-02 2012-04-03 09:50:18 by zzy870720z
[MS] [已完结]氢氧化亚铁 吉布斯自由能 (2/823) qm3715244 2012-04-02 2012-04-03 07:34:02 by qm3715244
[MS] [已完结]用MS能否模拟自组装过程    ( 1 2 ) (11/1842) bingdieduwu 2011-10-28 2012-04-03 06:04:01 by bingdieduwu
[其他] [已完结]请教一下那款免费软件的结构优化功能比较好用？ (7/2601) shihuangzhe 2012-04-02 2012-04-02 23:32:19 by shihuangzhe
[MS] [已完结]请问CASTEP计算的声子谱怎么从结果文件中得到简振坐标呢？ (0/610) chenxiankai 2012-04-02 2012-04-02 20:57:38 by chenxiankai
[MS] [已完结]Ms计算热力学性质 (5/2985) 学员MQJm92 2012-03-30 2012-04-02 17:49:01 by 1988gaochao
[Vasp&Me ] [已完结]有关吸附能 (2/614) othniel0291 2012-03-31 2012-04-02 16:32:14 by dazao
[Vasp&Me ] [已完结]电子构型如何写    ( 1 2 ) (12/3677) 静@思 2012-04-02 2012-04-02 13:01:01 by 静@思
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