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[热点] 谈谈两天一夜的“延安行” 星无川Star 2025-12-20 刚刚
[Vasp&Me ] [已完结]SnO2载流子 (0/185) dfy50 2012-08-15 2012-08-18 10:31:58 by dfy50
[MS] [已完结]castep几何优化一直不收敛    ( 1 2 ) (17/7695) 若水君瞳 2012-07-16 2012-08-18 10:10:35 by 若水君瞳
[Vasp&Me ] [已完结]很奇怪的问题，vasp计算ENCUT设大就不让计算，高手帮忙啊！    ( 1 2 3 ) (26/2053) aylixmut 2012-08-10 2012-08-18 09:32:10 by aylixmut
[Vasp&Me ] [已完结]MD计算时候isif=3是否有作用 (1/783) xiaoboy185 2012-08-17 2012-08-17 20:43:08 by mousekingadv
[其他] [已完结]GaussSum能算LDOS吗？能的话怎么算呢？谢谢啦 (0/285) banjuanlian 2012-08-17 2012-08-17 16:41:33 by banjuanlian
[MS] [已完结]光吸收谱求助 (5/857) mazuju028 2012-08-16 2012-08-17 09:54:58 by guodonglin
[MS] [已完结]material studio 软件中哪个模块可以计算RDF (1/1486) xiaoyue1610 2012-08-16 2012-08-17 09:32:26 by visualization
[Wien2k& ] [已完结]wien2k并行编译错误-fftw (4/1558) xiaoqiu007 2011-06-13 2012-08-16 17:12:26 by tongji888
[Siesta& ] [已完结]ATK能计算两个电极之间的量子隧穿电流吗？ (6/1329) forestwolf9291 2012-08-11 2012-08-16 15:39:59 by fyuewen
[Vasp&Me ] [已完结]能带图怎么分析啊    ( 1 2 ) (10/1843) ffzx 2012-07-24 2012-08-16 15:09:42 by xmr0125
[Vasp&Me ] [已完结][关贴]能带图很不对劲，都是直线-折线 (1/2741) Prettyswan 2012-08-16 2012-08-16 10:57:49 by Prettyswan
[QE(Pwsc ] [已完结]Quantum-ESPRESSO4.3安装问题，求助！ (4/1468) stonezhoujun 2012-08-14 2012-08-16 02:14:49 by tangosnow
[其他] [已完结][关贴]求文献2篇 谢谢啦 (1/149) dfy50 2012-08-15 2012-08-15 22:45:06 by gongshen
[MS] [已完结]MS里调整键长的问题 (5/1455) ghostsyd 2012-08-08 2012-08-15 22:13:23 by fyuewen
[MS] [已完结]CASTEP计算材料光学性质Absorption (9/1545) yizhiwoniu 2012-04-29 2012-08-15 19:30:52 by first7782
[Siesta& ] [已完结]我的求助怎么没有回复就完结了，金币也没有了。 (2/332) leadre 2012-08-15 2012-08-15 16:23:46 by leadre
[Vasp&Me ] [已完结]请问这个晶胞参数是什么？ (9/1573) Tea_Candy 2012-08-14 2012-08-15 15:18:32 by Tea_Candy
[MS] [已完结]MS6.0-for-linux在REHL下安装的问题    ( 1 2 3 ) (21/2123) 安德 2012-08-02 2012-08-15 14:00:02 by 安德
[Siesta& ] [已完结]siesta 输入文件的设置问题 (1/691) maomao-666 2012-07-18 2012-08-15 12:15:42 by redskywei
[MS] [已完结]MS连接gateway出错。 (3/1338) 书万里 2012-08-13 2012-08-15 11:00:53 by 书万里
[Siesta& ] [已完结]LDOS这一项怎么设置    ( 1 2 ) (12/1262) yashumimi 2011-06-21 2012-08-15 09:26:44 by redskywei
[MS] [已完结]MFI分子筛上苯的扩散，为什么计算老是失败，急 (1/220) 姜奕jy 2012-05-22 2012-08-15 08:15:47 by 姜奕jy
[Vasp&Me ] [已完结]请问力的收敛标准，是看单个原子的受力，还是看total drift后边的数字？ (3/632) c03185 2012-08-05 2012-08-15 07:29:27 by c03185
[Siesta& ] [已完结]Pt的轨道数 拿SZP算应该是几个 (2/532) lu_wei07 2012-08-07 2012-08-14 22:14:17 by zhangguangping
[MS] [已完结]dmol算带电分子 (2/278) scq123 2012-08-14 2012-08-14 21:57:11 by scq123
[Siesta& ] [已完结][关贴]急求一篇文献 (0/220) leadre 2012-08-14 2012-08-14 16:43:01 by leadre
[Siesta& ] [已完结]siesta能够算电子在子能带上的分布么？ (1/362) liuyf1110 2012-08-13 2012-08-14 15:39:43 by liuyf1110
[Vasp&Me ] [已完结]请问什么情况下必须考虑自旋？ (9/2621) c03185 2012-08-06 2012-08-14 01:54:57 by mousekingadv
[MS] [已完结]求助氧空位的电荷设置 (0/682) zdsk 2012-08-13 2012-08-13 17:07:39 by zdsk
[热点前沿 ] [已完结]vasp里如何修改电子配置（Sn）d10s2p2修改为d9s2p2--PRB74, 045202 计算LDA+U的U值 (4/1023) Mr_WuSH 2012-08-08 2012-08-13 11:28:00 by xyzzz986
[Vasp&Me ] [已完结]SnO2的分子轨道    ( 1 2 ) (12/1004) paopaotu326 2012-08-04 2012-08-13 08:35:45 by paopaotu326
[MS] [已完结]CASTEP计算Fe in Fe/Cu (3/824) a6510804545 2012-08-07 2012-08-13 01:36:40 by a6510804545
[Vasp&Me ] [已完结]计算解理能时，是否需要在解理表面添加真空层呢？ (0/990) yuanleishi 2012-08-12 2012-08-12 21:28:36 by yuanleishi
[MS] [已完结]MS新手的小问题，可以来领金币啦，呵呵 (9/1540) lblwsj 2011-11-18 2012-08-12 13:25:45 by anni1107
[Wien2k& ] [已完结]wien2k计算态密度的第一步很长时间没结束 (1/532) 单托 2012-07-16 2012-08-12 13:22:44 by arrinas
[MS] [已完结]启动gateway报Error1067错误 (0/207) yuxuanli 2012-08-12 2012-08-12 11:48:14 by yuxuanli
[MS] [已完结]急！请问MS在调整原子坐标的时候出现"Out of memory"对话框 (0/348) liyong.gan 2012-08-11 2012-08-11 19:52:40 by liyong.gan
[MS] [已完结]can not converge to requested precision (1/399) wunianleng 2012-08-10 2012-08-11 09:29:49 by qiyuanyuan
[Abinit] [已完结]求关注！！如何把MS中的图形导入其他软件中，直接读取键长键角数据呢？ (7/1871) 415999915 2012-04-18 2012-08-11 08:16:41 by 水晶蚂蚁
[MS] [已完结]怎么得到热力学曲线的，为什么文献都这么含糊？ (7/1423) hwceng0816 2012-08-08 2012-08-11 06:59:51 by hwceng0816
[其他] [已完结]怎样将MS中建好的模型导入到VNL中 (1/333) ZHC_Y 2012-08-09 2012-08-11 06:09:57 by love5264
[MS] [已完结]请教MS建模的问题 (1/285) xiongxiong5712 2011-10-10 2012-08-10 19:35:05 by zdsk
[Vasp&Me ] [已完结]DOS和费米能的图是怎么得到的呢？ (3/551) qlm2001 2012-08-10 2012-08-10 10:54:55 by qlm2001
[MS] [已完结]用相同参数计算出来的能带结构形状不同 (1/267) 一川烟草 2012-08-05 2012-08-10 09:16:21 by 一川烟草
[Siesta& ] [已完结]帮忙看一下求单个Li原子能量的fdf文件是否正确 (1/1002) wtianxing 2012-08-09 2012-08-10 08:55:36 by wtianxing
[Vasp&Me ] [已完结]如何用MS切Mg(0001)面 (5/1740) 冷小漠 2012-08-08 2012-08-09 17:25:42 by xyzzz986
[热点前沿 ] [已完结]Li2SrSiO4折射率 (0/314) sxy5306 2012-08-09 2012-08-09 16:49:12 by sxy5306
[Vasp&Me ] [已完结]vasp如何用HSE计算单分子能量 (4/1099) vaspstudy 2012-08-06 2012-08-09 16:44:11 by vaspstudy
[Vasp&Me ] [已完结]能带计算出现占有数非整数（1.77556），何解？ (7/1037) Mr_WuSH 2012-08-04 2012-08-09 10:54:52 by dujunhui
[MS] [已完结]反应路径出现问题了，但是原因不明，请高手指点 (1/199) xbb421987 2012-08-08 2012-08-09 09:47:09 by zhangfan2192
[热点前沿 ] [已完结]FTO(F-SnO2)的形成能的计算 (8/1103) Illusionist 2012-07-24 2012-08-09 08:29:52 by huangll99
[QE(Pwsc ] [已完结]请问Pwscf可以在单机上运行吗 (4/1058) xx2008 2011-10-12 2012-08-09 06:23:43 by gemucai
[Siesta& ] [已完结]在用VNL的时候如何添加偏置电压啊 (7/965) ghostsyd 2012-08-07 2012-08-08 19:58:24 by leguminosae
[Siesta& ] [已完结]how to computer the I-V for the spin-up and spin-down?    ( 1 2 ) (16/1717) qnsyhanjiu 2011-05-02 2012-08-08 16:37:45 by ghostsyd
[MS] [已完结]第一次安装 Materials-studio for win 出现问题 (2/467) w_wwb 2012-04-21 2012-08-08 11:46:35 by 姿燕小子kw
[MS] [已完结]经常在文献中看见nodal plane，什么意思啊？    ( 1 2 ) (11/4711) Gina88 2012-07-24 2012-08-08 08:57:20 by 贺仪
[Vasp&Me ] [已完结]求助：单胞是面心立方，而超胞则变成三斜了，这样正常吗？ (2/780) qlm2001 2012-08-07 2012-08-07 21:14:37 by souledge
[MS] [已完结]有没有人知道中科院超算中心啊，外租计算价格是多少 (0/8435) 量化新手 2012-08-07 2012-08-07 20:07:08 by 量化新手
[MS] [已完结]Materials studio 计算单点能 (9/4593) 安德 2012-03-07 2012-08-07 19:32:51 by dujunhui
[Vasp&Me ] [已完结]Accurate DOS and Band-structure calculations里的几个脚本 (4/1346) ApolloYang 2012-03-21 2012-08-07 18:16:24 by butterflyyh
[Vasp&Me ] [已完结]怎样从outcar来查看所计算物质的带隙和磁矩？ (0/3877) niuxiaoqi721 2012-08-07 2012-08-07 17:33:55 by niuxiaoqi721
[Vasp&Me ] [已完结]vasp版权的问题，谢谢 (5/4447) 化学小工 2012-08-07 2012-08-07 17:08:26 by qlm2001
[MS] [已完结]Brillouin-zone 关于 K 点的问题    ( 1 2 3 ) (27/3082) x163_yu 2011-05-09 2012-08-07 14:02:28 by 小冰凉
[Vasp&Me ] [已完结]请问一下最近或者下半年有没有关于vasp或者ms软件培训的信息 (5/937) ahu1221 2012-08-06 2012-08-07 09:45:46 by dujunhui
[其他] [已完结]VASP+BOLTZTRAP (0/870) creating 2012-08-07 2012-08-07 00:44:24 by creating
[Vasp&Me ] [已完结]neb插点不合理 (2/1203) xiaoboy185 2012-08-02 2012-08-06 20:18:00 by hakuna
[MS] [已完结]为什么声子计算怎么费内存 (5/689) hwceng0816 2012-08-03 2012-08-06 17:28:13 by rex881026
[MS] [已完结]关于CASTEP在PC机计算内存不足的解决方法    ( 1 2 ) (11/2910) hwceng0816 2012-08-03 2012-08-06 12:14:11 by souledge
[MS] [已完结]如何计算Li的声子谱，有哪些方法？ (1/759) 沐浴晨光_7月 2012-08-06 2012-08-06 12:07:24 by souledge
[Vasp&Me ] [已完结]合金能带图没有规律，请高手指点迷津 (9/1161) c03185 2012-07-08 2012-08-05 22:57:46 by 贺仪
[MS] [已完结]审稿人问题求助-关于电荷密度方面    ( 1 2 ) (18/1525) iamkz 2012-07-31 2012-08-05 17:09:38 by dujunhui
[MS] [已完结]关于DOS的问题，这个图怎么看呀    ( 1 2 ) (16/2645) billly6 2012-07-31 2012-08-05 17:08:39 by dujunhui
[QE(Pwsc ] [已完结]如何产生Sr的自旋-轨道耦合的PBE赝势    ( 1 2 ) (12/2374) 学员CkImlJ 2011-05-25 2012-08-05 16:12:46 by fyuewen
[热点前沿 ] [已完结]breathing relaxation 结构优化？ (0/203) zhengjifine 2012-08-05 2012-08-05 14:18:11 by zhengjifine
[MS] [已完结]本征矢和berry phase如何求 (0/340) wunianleng 2012-08-05 2012-08-05 13:00:18 by wunianleng
[MS] [已完结][关贴]如何设置gateway location (2/1738) wunianleng 2012-08-04 2012-08-05 12:47:14 by wunianleng
[Siesta& ] [已完结]同一材料电极结构不通，得到的T—E结果不一样怎么办 (0/250) 天地逍遥 2012-08-05 2012-08-05 07:39:53 by 天地逍遥
[MS] [已完结]晶胞掺杂 几何优化 (3/1508) lilingdong 2012-04-04 2012-08-04 19:22:00 by Zpffpz
[QE(Pwsc ] [已完结]计算频率出错 (3/668) handsome_yj 2012-08-03 2012-08-04 09:51:15 by handsome_yj
[Vasp&Me ] [已完结]vasp5.2的编译问题 非常感谢 ！！    ( 1 2 ) (14/3099) tuhaidan 2011-05-13 2012-08-04 08:05:20 by future_wl
[MS] [已完结]【小虫求救】各位虫友谈论的专用词是什么意思呢？ (2/392) 一川烟草 2012-08-03 2012-08-04 00:35:15 by itpfeng
[MS] [已完结]Rg(x) vs time ,Rg(y) vs time,Rg(z) vs time (6/1083) 量化新手 2012-08-03 2012-08-03 15:44:58 by 量化新手
[MS] [已完结]体弹模量B有波动，到底发生了什么？？ (0/186) zhuzhudgyg 2012-08-03 2012-08-03 10:00:10 by zhuzhudgyg
[MS] [已完结]掺杂后带隙问题 (7/1127) fyh987 2012-08-01 2012-08-03 09:29:32 by fyh987
[Vasp&Me ] [已完结]集群上计算任务刚开始跑就kill退出是啥回事啊 (3/947) aylixmut 2012-08-01 2012-08-02 22:48:35 by 04nylxb
[Vasp&Me ] [已完结][关贴]the triple product of the basis vectors is negative exchange two basis vectors (0/1788) gleerat 2012-08-02 2012-08-02 20:20:43 by gleerat
[Vasp&Me ] [已完结]vasp 并行编译的问题 (1/221) mansamsung8113 2012-07-31 2012-08-02 19:49:05 by mansamsung8113
[Vasp&Me ] [已完结]计算模拟给晶胞加热或者降温的过程中如何考虑热膨胀的影响 (2/390) 正月圆月 2012-08-02 2012-08-02 18:05:02 by gavinliu7390
[MS] [已完结]磁性的问题2 (5/755) 李佳佳佳 2012-07-29 2012-08-02 16:46:47 by wangla
[Wien2k& ] [已完结]wien2k的安装 (2/941) mansamsung8113 2012-08-01 2012-08-02 09:32:57 by mansamsung8113
[MS] [已完结]MS或高斯计算电脑配置咨询 (2/757) shenchunhua1980 2012-05-09 2012-08-02 08:44:15 by avast2009
[热点前沿 ] [已完结]求问磁性与反磁性问题 (2/453) w2056275 2011-11-26 2012-08-01 19:49:28 by WDD880227
[Vasp&Me ] [已完结]铁磁性计算结果分析 (0/321) shilonglee 2012-08-01 2012-08-01 15:49:19 by shilonglee
[其他] [已完结]如何用VESTA画spin up +spin down的电荷密度 (2/1503) 韩D小希 2012-07-11 2012-08-01 13:01:48 by huangll99
[Vasp&Me ] [已完结]任务跑了两步就死掉了。。。请各位虫友帮忙看看    ( 1 2 ) (10/1131) wujing110 2012-07-31 2012-08-01 12:48:43 by wujing110
[Vasp&Me ] [已完结]LSDA+U里面的J应该设多少？ (4/1053) ffzx 2012-07-22 2012-08-01 10:46:11 by 魔鬼中的天使
[MS] [已完结]MS在windows上的安装 (2/347) zhouzh2011 2012-01-01 2012-07-31 18:11:19 by 狮子座的伽马
[MS] [已完结]热力学计算何者可信？ (4/632) hwceng0816 2012-07-28 2012-07-31 09:56:39 by cclw
[MS] [已完结]过渡态 (0/299) WJ-MS 2012-07-31 2012-07-31 09:09:35 by WJ-MS
[MS] [已完结]菜鸟求助：关于结构参数的意义    ( 1 2 ) (12/1359) seagrove 2012-07-28 2012-07-31 01:18:04 by flight726
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