24小时热门版块排行榜    

申请当版主 | 存档区 |应助排行|1ST强帖排行 小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Siesta&Smeagol&Atk 订阅

管理团队 (金币库 94060.3 充值 )

主管区长：
月只蓝小红豆
主管版主：
漫天飘雪蛋蛋小童鞋franch

杰出贡献者

专家顾问：
souledge卡开发发dxcharlaryjpchou
荣誉版主：
spurzdhloverwuchenwfwuli8aylayl08zxzj05nono2009fegg7502youzhizhezzy870720zuuv2010御剑江湖yjcmwgkliliangfangben_ladengcenwanglaifzx2008ljw4010
荣誉成员：
ym23yjmaxpaynexirainbowwatermallice_rainstudy163minmin_0082003yllipro_junjieellsakingmazuju028zjuerstractorgzqdyouxiazhang668WDD880227y1ding
11656/12首页上一页456789下一页
全部 热点前沿问题讨论 MS Vasp&MedeA Wien2k&FLAPW&ELK Abinit Siesta&Smeagol&Atk QE(Pwscf) 资源 其他 版务
回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 拟解决的关键科学问题还要不要写 xps5000 2026-01-19 刚刚
[Siesta& ] [已完结]siesta 基矢的问题 (2/454) lu_wei07 2012-11-29 2012-12-24 14:33:30 by yangxuezhang
[Siesta& ] [已完结]结构优化 siesta 和 vasp (7/2589) 小木虫于 2012-12-06 2012-12-22 13:46:22 by lu_wei07
[Siesta& ] [已完结]siesta进行bader分析，运行 rho2cube 程序出错 (0/648) voleyes 2012-12-18 2012-12-18 09:20:48 by voleyes
[Siesta& ] 关于用siesta算声子谱的一些疑惑 (17/1882) xhzha 2012-07-12 2012-12-17 11:33:29 by future_wl
[Siesta& ] [已完结]如何增大ATK可用内存？ (2/425) lue7 2012-12-11 2012-12-17 10:32:32 by Hewei
[Siesta& ] 分子电子学的前景 (45/3602) yumu0411 2012-04-07 2012-12-14 08:20:30 by yumu0411
[Siesta& ] [已完结]求教hcp结构的晶格矢量和k点的设置 (3/1418) yangxuezhang 2012-12-10 2012-12-11 15:10:55 by yangxuezhang
[Siesta& ] [已完结]请大家帮个忙，帮我说说ATK中一些常用文件的输出格式 (0/423) dagewane63 2012-12-10 2012-12-10 21:27:22 by dagewane63
[Siesta& ] 【求助】哪位有SIESTA软件包和安装说明？ (1ST强帖+1)(8/1485) Langmuir11 2011-04-10 2012-12-10 16:49:18 by fyuewen
[Siesta& ] [已完结]ATK中计算I-V曲线的脚本问题 (2/552) 飘飘转世 2012-11-07 2012-12-06 18:39:25 by kaypu
[Siesta& ] [已完结]求教ATK计算失败相关问题？ (1/505) 飘飘转世 2012-11-02 2012-12-04 21:37:40 by kaypu
[Siesta& ] [已完结]用ATK初步计算报错 (3/688) yourne 2012-11-06 2012-12-04 21:15:30 by kaypu
[Siesta& ] [已完结]关于计算结果选取ETOT 还是 free ENG的问题（siesta） (2/406) wyding 2012-11-30 2012-11-30 10:55:45 by wyding
[Siesta& ] [已完结]transiesta计算终止 (0/437) xiongxiong5712 2012-11-28 2012-11-28 11:26:40 by xiongxiong5712
[Siesta& ] [已完结]siesta 计算磁性的问题 (3/740) mengfc 2012-10-23 2012-11-27 18:04:24 by lu_wei07
[Siesta& ] [已完结]transiesta的计算 (3/841) maomao-666 2012-10-30 2012-11-27 12:04:22 by 584931986
[Siesta& ] transiesta计算graphene体系的收敛问题 (6/1117) 584931986 2012-11-18 2012-11-27 11:55:36 by 584931986
[Siesta& ] 【求助】siesta中transiesta模块的收敛标准是啥~~    ( 1 2 3 ) (20/2198) redskywei 2010-06-08 2012-11-27 08:36:21 by zhangguangping
[Siesta& ] [已完结]tbtrans计算失败 (0/553) xiongxiong5712 2012-11-27 2012-11-27 00:01:46 by xiongxiong5712
[Siesta& ] How much is ATK? (8/1353) ustbwgs 2012-06-14 2012-11-26 18:39:09 by ip0371
[Siesta& ] [已完结]运行SIESTA需要fdf,psf文件，还需要什么文件？ (4/1094) ip0371 2012-11-15 2012-11-23 09:14:58 by futiliu
[Siesta& ] 【求助】Transiesta 计算出错 (8/2096) freewain 2010-11-18 2012-11-19 07:05:33 by xiongxiong5712
[Siesta& ] [已完结]用siesta算能量，同一台电脑，结果竟然不同 (6/679) wtianxing 2012-11-16 2012-11-17 09:50:44 by wtianxing
[Siesta& ] [已完结]transiesta计算出错 (1/373) maomao-666 2012-11-15 2012-11-16 10:08:49 by maomao-666
[Siesta& ] [已完结]高手帮帮忙 (1/551) yangxuezhang 2012-10-23 2012-11-15 19:32:11 by guohuazhong
[Siesta& ] [已完结]不知什么原因造成的？ (0/246) 木愚 2012-11-13 2012-11-13 21:16:40 by 木愚
[Siesta& ] [已完结]Co 自旋 (1/930) lu_wei07 2012-11-11 2012-11-11 22:52:33 by lu_wei07
[Siesta& ] [已完结]有没有ATK的入门教程？ (2/780) yourne 2012-11-03 2012-11-08 16:11:54 by yourne
[Siesta& ] [已完结]求在ATK 2008 中计算pdos的脚本 (0/286) forestwolf9291 2012-11-06 2012-11-06 21:12:51 by forestwolf9291
[Siesta& ] [已完结]求He的赝势 (3/306) yangxuezhang 2012-11-06 2012-11-06 18:11:45 by yangxuezhang
[Siesta& ] 刚刚发布 ATK 12.8 .b2 beta-version 版本不需要license (评阅+3) (2/732) sciencenerd 2012-11-03 2012-11-06 10:23:52 by alan8410
[Siesta& ] [已完结]atk双探针模型脚本里的等价原子数具体是代表什么呢？ (0/213) kuailewxw 2012-11-05 2012-11-05 12:24:50 by kuailewxw
[Siesta& ] [已完结]atk 2008.10安装问题求助 (1/603) guohuazhong 2012-10-28 2012-11-04 17:55:45 by 77585218358
[Siesta& ] [已完结]请求高手关于ATK/VNL中分子建模的问题    ( 1 2 ) (11/2056) 飘飘转世 2012-10-24 2012-11-02 13:39:48 by 飘飘转世
[Siesta& ] 正格矢和倒易格矢以及直角坐标和分数坐标的关系 (9/3996) zhangguangping 2012-04-04 2012-10-31 14:08:38 by @@@@0000
[Siesta& ] [已完结]MS建截面为六边形的纳米线结构 (3/875) maomao-666 2012-10-30 2012-10-30 21:22:00 by maomao-666
[Siesta& ] [已完结][关贴]求助atk-2008.02的linux安装文件 (0/294) 落花飞雪 2012-10-27 2012-10-27 20:30:13 by 落花飞雪
[Siesta& ] [已完结]atk计算能带结构设置 (0/564) 木愚 2012-10-27 2012-10-27 08:42:13 by 木愚
[Siesta& ] [已完结]求atk的石墨烯脚本 (4/536) kuailewxw 2012-10-23 2012-10-25 09:18:43 by kuailewxw
[Siesta& ] [已完结]实在不知道siesta如何开始运行，折腾了好几天 能尝试的都试了。 (6/1227) 杨寻 2012-10-22 2012-10-24 14:57:18 by yangxuezhang
[Siesta& ] 栅极电压下的结构优化 (0/318) 落花飞雪 2012-10-23 2012-10-23 17:17:15 by 落花飞雪
[Siesta& ] [已完结]siesta编译的问题 (4/605) maomao-666 2012-10-18 2012-10-19 14:41:42 by maomao-666
[Siesta& ] 【原创+分享】书写金Au(111)面块体电极的代码 (4/1385) zhangguangping 2010-05-10 2012-10-19 05:04:49 by liuwu65865
[Siesta& ] [已完结][关贴]计算的透射谱有波动 (1/414) forestwolf9291 2012-10-16 2012-10-18 12:55:25 by forestwolf9291
[Siesta& ] [已完结]transiesta运行出错 (0/615) xiongxiong5712 2012-10-17 2012-10-17 11:43:40 by xiongxiong5712
[Siesta& ] [已完结]求教透射谱Energy Range 如何选择 (3/738) 木愚 2012-10-13 2012-10-15 22:44:44 by 木愚
[Siesta& ] [已完结]关于siesta计算铁的结合能的问题 (4/975) yangxuezhang 2012-10-04 2012-10-10 19:33:34 by yangxuezhang
[Siesta& ] [已完结]siesta怎么设置k点 (1/445) yangxuezhang 2012-10-08 2012-10-10 19:31:06 by yangxuezhang
[Siesta& ] [已完结]siesta考虑Fe的自旋 (4/1021) yangxuezhang 2012-10-07 2012-10-07 23:09:28 by yangxuezhang
[Siesta& ] [已完结]siesta-3.1 计算石墨烯条带不收敛，不知是不是我的输入有问题。    ( 1 2 3 ) (24/2407) 小木虫于 2012-09-17 2012-10-07 08:43:23 by 小木虫于
[Siesta& ] 【求助】transiesta关闭后可以接着原来的迭代继续算么 (5/1257) redskywei 2010-05-19 2012-10-04 07:11:24 by redskywei
[Siesta& ] [已完结]kgrid_Monkhorst_Pack的参数设置 (4/1786) 冻冻2007 2012-09-22 2012-10-03 16:24:08 by yangxuezhang
[Siesta& ] [已完结]siesta测试赝势 (1/541) yangxuezhang 2012-09-20 2012-10-03 08:47:23 by tic2009
[Siesta& ] [已完结]siesta-3.1结构优化问题 (1/727) 小木虫于 2012-09-22 2012-10-01 23:14:59 by tic2009
[Siesta& ] [已完结]请大家帮忙看看siesta输入文件有哪些错误 (8/2011) yangxuezhang 2012-09-22 2012-09-30 15:16:24 by yangxuezhang
[Siesta& ] [已完结][关贴]计算隧穿谱出问题 (0/316) forestwolf9291 2012-09-29 2012-09-29 22:09:27 by forestwolf9291
[Siesta& ] [已完结]siesta里面的LatticeVectors的设置 (0/597) yangxuezhang 2012-09-29 2012-09-29 16:25:40 by yangxuezhang
[Siesta& ] [已完结]为什么我在atk中把金电极换成是Pt后电极就变成这么多层了？ (0/373) majiejili 2012-09-28 2012-09-28 11:00:36 by majiejili
[Siesta& ] [已完结]siesta里的supercell参数设置 (0/411) yangxuezhang 2012-09-27 2012-09-27 20:18:22 by yangxuezhang
[Siesta& ] [已完结]如何固定晶胞形状进行优化 (0/445) yangzhaodi1978 2012-09-27 2012-09-27 01:21:50 by yangzhaodi1978
[Siesta& ] [已完结]siesta中AtomMass中desired mass是怎么定义的？ (4/524) yangxuezhang 2012-09-24 2012-09-26 18:57:45 by yangxuezhang
[Siesta& ] [已完结]求助两个问题，一个是siesta如何固定键长以及高对称性分子的建模 (0/445) minmin_0082003 2012-09-18 2012-09-20 17:07:24 by minmin_0082003
[Siesta& ] [已完结][关贴]siesta纳米管吸附了后能量不收敛？ (0/217) zhy54zhy 2012-09-19 2012-09-19 12:09:00 by zhy54zhy
[Siesta& ] [已完结]自旋轨道耦合 (2/600) 木愚 2012-07-26 2012-09-19 10:52:12 by rain_yu
[Siesta& ] 【求助】分子动力学 固定原子出错 (5/1076) smartly 2010-12-30 2012-09-18 10:44:00 by smartly
[Siesta& ] [已完结]qsub提交并行siesta不成功，求助 (1/4105) sic029 2012-09-07 2012-09-15 14:24:17 by redsnowolf
[Siesta& ] [已完结]如何通过ATK软件计算考虑自旋的透射谱，就是自旋向上和向下的分开计算的 (1/786) physuser 2012-09-08 2012-09-12 18:46:14 by yzzzwei
[Siesta& ] ATK，透射谱 (3/986) jlee11dr 2012-09-07 2012-09-09 09:52:49 by jlee11dr
[Siesta& ] [已完结]reorganization energy (2/469) kaypu 2012-09-07 2012-09-08 15:21:30 by kaypu
[Siesta& ] [已完结]为什么计算得到的transmission spectrum有负值 (2/572) xiaoboy185 2012-08-31 2012-08-31 16:09:29 by xiaoboy185
[Siesta& ] [已完结]read_pseudo: ERROR: Pseudopotential file not found: H_wc.psf (2/878) hnuzhoulin 2012-08-24 2012-08-27 09:25:21 by hnuzhoulin
[Siesta& ] [已完结]求教负GMR如何解释其物理原因 (0/393) zhusicong 2012-08-21 2012-08-21 16:24:49 by zhusicong
[Siesta& ] 快速确定杂质原子的位置 (13/1722) xiongxiong5712 2012-06-13 2012-08-21 10:25:29 by phys
[Siesta& ] [已完结]Siesta 胞形可变 怎么设置？？ (7/1050) wyding 2012-07-12 2012-08-19 10:31:26 by redskywei
[Siesta& ] [已完结]siesta bader求教 (0/395) c_chi 2012-08-18 2012-08-18 10:46:55 by c_chi
[Siesta& ] [已完结]ATK能计算两个电极之间的量子隧穿电流吗？ (6/1376) forestwolf9291 2012-08-11 2012-08-16 15:39:59 by fyuewen
[Siesta& ] [已完结]我的求助怎么没有回复就完结了，金币也没有了。 (2/334) leadre 2012-08-15 2012-08-15 16:23:46 by leadre
[Siesta& ] [已完结]siesta 输入文件的设置问题 (1/696) maomao-666 2012-07-18 2012-08-15 12:15:42 by redskywei
[Siesta& ] [已完结]LDOS这一项怎么设置    ( 1 2 ) (12/1296) yashumimi 2011-06-21 2012-08-15 09:26:44 by redskywei
[Siesta& ] [已完结]Pt的轨道数 拿SZP算应该是几个 (2/535) lu_wei07 2012-08-07 2012-08-14 22:14:17 by zhangguangping
[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？ (1/363) liuyf1110 2012-08-13 2012-08-14 15:39:43 by liuyf1110
[Siesta& ] 【求助】ATK中如何加电极 (5/1388) honeypeng 2011-01-06 2012-08-11 03:12:18 by love5264
[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 (1/1008) wtianxing 2012-08-09 2012-08-10 08:55:36 by wtianxing
[Siesta& ] 【求助】VNL做能带图的问题 (5/822) leehb870605 2010-04-09 2012-08-09 15:03:02 by ghostsyd
[Siesta& ] [已完结]在用VNL的时候如何添加偏置电压啊 (7/982) 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 ) (16/1773) qnsyhanjiu 2011-05-02 2012-08-08 16:37:45 by ghostsyd
[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 (0/251) 天地逍遥 2012-08-05 2012-08-05 07:39:53 by 天地逍遥
[Siesta& ] 从MS 导入 ATK的问题 (2/814) ghostsyd 2012-07-30 2012-08-02 11:29:35 by fan159
[Siesta& ] ATK-12.2.r1版本于3月31日发布，并且测试版本不需要licence (13/2518) zhangguangping 2012-03-31 2012-08-02 06:37:42 by zhangguangping
[Siesta& ] 【求助】ATK优化 (7/1562) kaypu 2010-05-27 2012-07-29 23:21:34 by ghostsyd
[Siesta& ] siesta能不能求一部分原子的能量 (1/473) vicar 2012-07-28 2012-07-28 12:11:37 by 043114076
[Siesta& ] [已完结]Inquiry about transiesta (0/327) 天地逍遥 2012-07-22 2012-07-22 06:44:14 by 天地逍遥
[Siesta& ] [已完结]如何得到Transmission Coefficient和费米能量（Ef）的关系 (4/902) 天地逍遥 2012-07-20 2012-07-21 10:31:30 by 天地逍遥
[Siesta& ] [已完结]transiesta偏压下不收敛 (评阅-10) (1/873) guohuazhon 2012-07-20 2012-07-20 22:30:04 by zhangguangping
[Siesta& ] [已完结]Siesta能算周期性体系吗？和Castep 以及VASP有什么不同？ (5/1480) voleyes 2012-07-14 2012-07-18 16:34:29 by voleyes
[Siesta& ] [已完结]急求，siesta的赝势文件 (2/520) maomao-666 2012-05-23 2012-07-17 20:16:51 by maomao-666
[Siesta& ] [已完结]siesta处理出错急求 (1/482) maomao-666 2012-07-14 2012-07-16 20:16:28 by maomao-666
[Siesta& ] [已完结]siesta 安装出错 (3/1144) lu_wei07 2012-07-09 2012-07-12 11:45:09 by lu_wei07
[Siesta& ] [已完结]怎么读取Siesta输出的Hamiltonian and overlap矩阵(*.HSX文件)？    ( 1 2 ) (16/1945) tsh8167 2012-05-04 2012-07-11 19:29:35 by tsh8167
11656/12首页上一页456789下一页
相关版块跳转
查看