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[热点] 国自然申请面上模板最新2026版出了吗？ lice_1987 2026-01-19 刚刚
[Siesta& ] [已完结]atk 12.2.1 安装出问题 (3/869) 木愚 2012-06-29 2012-07-10 09:42:31 by fyuewen
[Siesta& ] 【求助】编译siesta3 出错 (4/1040) njuxyh 2010-07-13 2012-07-10 08:59:44 by lu_wei07
[Siesta& ] [已完结]fcc金电极初始结构问题 (0/478) 天地逍遥 2012-07-10 2012-07-10 07:50:53 by 天地逍遥
[Siesta& ] [已完结]lammps生成结构以及siesta参数设置问题 (0/836) 天地逍遥 2012-07-09 2012-07-09 23:41:36 by 天地逍遥
[Siesta& ] [已完结]transiesta 计算错误    ( 1 2 ) (15/3561) guohuazhon 2011-08-21 2012-07-09 21:21:56 by 天地逍遥
[Siesta& ] [专家] [已完结][关贴]用MPIF90编译后的Siesta并行出错，串行没事…… (1/2173) souledge 2012-07-09 2012-07-09 01:09:54 by souledge
[Siesta& ] [已完结]transiesta输运求散射区轨道图形 (1/447) kuku6666 2012-06-12 2012-07-02 23:27:31 by jinpengfei
[Siesta& ] 带有门电压的双探针器件 (0/368) jlee11dr 2012-07-01 2012-07-01 11:00:28 by jlee11dr
[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)(5/2267) zhang-hang 2012-02-21 2012-07-01 07:56:41 by majiejili
[Siesta& ] [已完结]求siesta赝势 (0/494) wangdading 2012-06-29 2012-06-29 15:45:44 by wangdading
[Siesta& ] [已完结]【求助】ATK初始电荷密度对电流结果影响很大 (0/526) issac998 2012-06-27 2012-06-27 09:43:38 by issac998
[Siesta& ] 问个问题 有机分子被氧化氢原子缺失会不会导致分子轨道发生变化 (0/323) fan0221 2012-06-25 2012-06-25 21:50:27 by fan0221
[Siesta& ] 暑假ATK培训班信息 (3/627) yumu0411 2012-06-14 2012-06-21 20:54:15 by strive123123
[Siesta& ] 【求助】生成赝势时遇到麻烦 (9/1460) 伐木工 2011-03-04 2012-06-15 20:09:39 by xiongxiong5712
[Siesta& ] [已完结]请教测试贋势时的一个问题 (1/369) xiongxiong5712 2012-05-17 2012-06-15 09:25:21 by sdwawa
[Siesta& ] [已完结]如何把siesta中的分数坐标导入MS中 (2/740) xiongxiong5712 2012-06-10 2012-06-14 17:25:54 by xhzha
[Siesta& ] [已完结]真心请教 (2/383) deepwave 2012-05-18 2012-06-14 08:49:39 by panjinbo87
[Siesta& ] [已完结]提交siesta任务计算失败    ( 1 2 ) (11/1814) xiongxiong5712 2012-06-06 2012-06-09 16:01:10 by zhangguangping
[Siesta& ] [已完结]ATK软件学起来难吗 (4/1468) physuser 2011-12-19 2012-06-08 09:43:36 by physuser
[Siesta& ] [已完结]求助siesta优化问题 (3/931) maomao-666 2012-03-05 2012-06-06 20:25:39 by zhangguangping
[Siesta& ] [已完结]siesta计算出现forrtl: error (69): process interrupted (SIGINT)    ( 1 2 ) (10/3282) xiongxiong5712 2012-05-21 2012-06-06 14:02:25 by 淡叶竹
[Siesta& ] [已完结]参数测试的问题 (6/891) xiongxiong5712 2012-06-05 2012-06-05 15:41:31 by xiongxiong5712
[Siesta& ] [已完结]请问如何从siesta的赝势文件里面看出价电子和半芯电子信息 (2/662) byin 2012-05-04 2012-06-04 20:17:33 by zhangguangping
[Siesta& ] [已完结]siesta怎么画声子谱态密度 (0/613) xhzha 2012-06-01 2012-06-01 15:09:50 by xhzha
[Siesta& ] [已完结]参数测试过程中计算失败 (0/314) xiongxiong5712 2012-05-30 2012-05-30 14:07:52 by xiongxiong5712
[Siesta& ] [关贴]OpenMX 和 Siesta (15/1752) love5264 2012-05-30 2012-05-30 13:26:56 by ts_chenchao
[Siesta& ] OpenMX 和 Siesta 相比较（再发帖） (0/1229) love5264 2012-05-30 2012-05-30 13:09:09 by love5264
[Siesta& ] [已完结]新手急求 ATK中dos参数设置 (0/529) jerseywin 2012-05-25 2012-05-25 13:29:28 by jerseywin
[Siesta& ] 精华II:  利用ATK发表的文章！ (29/5984) zdhlover 2008-12-04 2012-05-25 12:42:29 by onion2440
[Siesta& ] [已完结]关于用ATK模拟graphene nanosheet的Band structure 和 Density of States (0/436) zhangkundt 2012-05-22 2012-05-22 00:29:59 by zhangkundt
[Siesta& ] [已完结]siesta输入文件中 ， 打网格的具体的物理含义是什么，或者目的是什么，越具体越好 (6/1516) lu_wei07 2012-04-16 2012-05-21 19:59:44 by wyding
[Siesta& ] [已完结][关贴]求关于计算输运性质的WORD版毕业论文 (5/1185) fan159 2012-02-06 2012-05-21 17:03:11 by wyding
[Siesta& ] [已完结]x (0/195) tanxjezh 2012-05-20 2012-05-20 14:52:54 by tanxjezh
[Siesta& ] [已完结]求ATK12.2版2012年5月15日上海超算中心培训材料 (0/333) 木愚 2012-05-18 2012-05-18 19:31:37 by 木愚
[Siesta& ] [已完结]请问如何测试贋势 (0/225) xiongxiong5712 2012-05-16 2012-05-16 15:17:08 by xiongxiong5712
[Siesta& ] ATK计算中电压对收敛的影响 (4/1029) yijianglan 2012-05-14 2012-05-16 12:22:42 by jlee11dr
[Siesta& ] ATK 11.2 建模 (5/1434) jlee11dr 2012-04-07 2012-05-12 09:42:31 by jlee11dr
[Siesta& ] [已完结][关贴]siesta 光学性质计算量问题 (1/453) lemonare 2012-05-09 2012-05-11 10:38:50 by lemonare
[Siesta& ] [已完结]求siesta的mesh_cutoff和 kgrid测试脚本【需要继续讨论】 (2/455) love5264 2012-05-10 2012-05-11 07:47:17 by love5264
[Siesta& ] [已完结]请问下atk能不能做吸附模拟 (2/382) jerseywin 2012-05-03 2012-05-06 16:30:40 by jerseywin
[Siesta& ] [已完结]求Ti原子的基组或者写基组的方法 (1/431) byin 2012-05-04 2012-05-05 22:51:20 by byin
[Siesta& ] [已完结]WARNING: effective split_norm is quite small. Orbitals will be very similar. (1/389) byin 2012-05-05 2012-05-05 22:51:08 by byin
[Siesta& ] [已完结]为什么siesta官网的Basis Set Database里面有那么多赝势？ (1/418) byin 2012-05-03 2012-05-05 22:50:57 by byin
[Siesta& ] [已完结][关贴]Parallel options设置求助 (1ST强帖+1)(1/612) love5264 2012-05-02 2012-05-04 20:50:25 by zhangguangping
[Siesta& ] [已完结]Siesta3.1编译出错：ld: cannot find -libmkl_scalapack_lp64 (3/1217) 学员ATk0nk 2012-05-03 2012-05-04 17:03:52 by tsh8167
[Siesta& ] [已完结]谁能给我一个可用的Siesta进行ZnO纳米线掺杂结构优化的.fdf输入文件？ (1/518) 黯焰 2011-11-23 2012-05-04 14:50:54 by love5264
[Siesta& ] [已完结]siesta中K点究竟有何意义？ (6/1451) 584931986 2011-10-27 2012-05-04 11:20:40 by lu_wei07
[Siesta& ] [已完结]transiesta 出现ERROR in Contour: No. points in gaufermi not valid错误 (2/420) guohuazhon 2012-05-03 2012-05-03 20:09:38 by guohuazhon
[Siesta& ] [已完结]求最新的lic (1/280) fan159 2012-05-02 2012-05-03 17:58:00 by guohuazhong
[Siesta& ] [已完结]siesta-3.1编译成功，但有几个问题求助 (7/1747) love5264 2012-04-14 2012-05-02 16:26:38 by love5264
[Siesta& ] 【求助】siesta 可以计算raman 光谱吗，或者raman强度 (8/1492) minmin_0082003 2011-03-11 2012-05-02 13:02:54 by fengshiquan
[Siesta& ] [已完结]求最新的lic (1/292) xiongxiong5712 2012-03-16 2012-05-01 09:42:39 by guohuazhon
[Siesta& ] [已完结]请问siesta计算BornCharge时为什么输出的张量不满足对称性要求呢？谢谢    ( 1 2 ) (15/2126) identation 2011-08-02 2012-04-27 23:12:50 by identation
[Siesta& ] [已完结]siesta得到E-k能带图中横坐标k沿什么方向选取？ (3/1192) c2issy 2012-04-26 2012-04-27 15:24:38 by mengfc
[Siesta& ] [已完结]ATK11.2.3版LSDA计算透射谱 (0/328) tanggp 2012-04-26 2012-04-26 18:28:20 by tanggp
[Siesta& ] [已完结]Basis Set中Ba的赝势怎么不能用？ (1/366) leadre 2012-04-15 2012-04-26 10:00:45 by byin
[Siesta& ] atk12.2.rc1时间过期好像不能通过修改系统时间解决 (3/820) guohuazhong 2012-04-25 2012-04-25 22:55:14 by zhangguangping
[Siesta& ] 【求助】请教电极能带在输运中的作用以及与透射谱的关系 (9/1831) zhangguangping 2010-09-15 2012-04-25 21:01:51 by zhangguangping
[Siesta& ] Transiesta error:wrong solution method 解决办法 (5/1055) guohuazhong 2012-04-22 2012-04-24 11:14:27 by zhangguangping
[Siesta& ] [已完结]ATK计算V-I如何设计计算循环? (1/510) 木愚 2012-04-23 2012-04-24 07:56:50 by vv_china
[Siesta& ] 【求助】siesta如何让固定衬底？ (9/2490) minmin_0082003 2010-01-19 2012-04-23 19:30:13 by 北极苍狼
[Siesta& ] [已完结]ATK总是运行出错 (3/1296) 扭扭糖 2012-04-20 2012-04-23 09:55:44 by 扭扭糖
[Siesta& ] [已完结]siesta中total energy怎样定义的？ (1/712) dalongmao 2012-04-21 2012-04-21 16:57:39 by zhangguangping
[Siesta& ] 安装openmpi1.4.5 (5/891) love5264 2012-04-15 2012-04-17 06:54:16 by fuzp
[Siesta& ] [已完结]请教，为什么siesta编译中没报错，然而运行的时候跑不起来呢 (9/2494) identation 2011-07-16 2012-04-16 20:01:21 by love5264
[Siesta& ] [已完结]用ATK计算，两电极自旋平行电压1v左右时，计算传输能谱不收敛是什么原因？ (0/378) s159632156 2012-04-16 2012-04-16 18:11:21 by s159632156
[Siesta& ] JPCC申诉成功    ( 1 2 3 4 ) (32/2629) minmin_0082003 2012-04-09 2012-04-11 10:33:27 by huangzc
[Siesta& ] [已完结]请教：为何COOP编译不成功？ (2/334) identation 2011-09-10 2012-04-09 11:34:05 by veryhugefish
[Siesta& ] [已完结]有关ATK和siesta结构优化问题 (2/1029) arthurt53 2012-04-05 2012-04-05 15:33:50 by zhangguangping
[Siesta& ] 【求助】小弟ATK计算的文章，求助审稿人关于能带的一个问题！江湖告急！ 望大家多帮忙 (9/2217) zhkg7120 2011-04-10 2012-04-03 12:36:34 by kanghuijun
[Siesta& ] [已完结]初学者请教：这个图是用 SIESTA哪个模块做的？ (2/540) bianyuan2680 2012-03-31 2012-04-01 09:22:49 by bianyuan2680
[Siesta& ] [已完结]ATK计算I-V曲线怎么只有一个点？ (2/714) yangboasdf 2012-03-29 2012-03-30 11:03:31 by guohuazhong
[Siesta& ] [已完结]Siesta3.1识别不了NetCDF？ 如何设置INTERFACE? (3/1243) naohjohn 2012-03-25 2012-03-26 14:33:50 by naohjohn
[Siesta& ] [已完结]siesta的运行出错 (2/383) fengshiquan 2012-03-25 2012-03-26 10:05:57 by fengshiquan
[Siesta& ] [已完结]如何构建团簇模型 (4/1821) laplacetalor 2012-01-09 2012-03-26 08:08:57 by mengfc
[Siesta& ] [已完结][关贴]smeagol中的pot.exe (3/333) mengfc 2012-03-23 2012-03-25 20:51:54 by mengfc
[Siesta& ] [已完结]广平请进，关于你的Siesta-Transiesta-Smeagol-ATK的安装教程疑问 (5/1073) juloong 2012-03-24 2012-03-24 23:00:16 by zhangguangping
[Siesta& ] 【求助】SIESTA准确性如何？ (6/1093) yb2006 2010-06-07 2012-03-23 17:28:32 by uuv2010
[Siesta& ] ifort编译的siesta和gfortran编译的siesta在计算时执行效率会差多少呢？ (4/1220) juloong 2012-03-23 2012-03-23 16:29:27 by zhangguangping
[Siesta& ] [已完结]双层石墨烯的能带、pdos、以及差分电荷密度 (5/2692) c_chi 2011-12-28 2012-03-21 05:17:27 by 静@思
[Siesta& ] [已完结]siesta计算声子谱 (0/683) fengshiquan 2012-03-17 2012-03-17 12:03:31 by fengshiquan
[Siesta& ] [已完结]用siesta画声子谱的问题    ( 1 2 ) (12/2431) xhzha 2011-11-02 2012-03-17 09:06:22 by fengshiquan
[Siesta& ] [已完结]极化场的引入问题 (3/772) fengshiquan 2012-03-16 2012-03-16 16:45:32 by fengshiquan
[Siesta& ] [已完结]求赝势 (1/259) fengshiquan 2012-03-13 2012-03-13 11:09:10 by fzx2008
[Siesta& ] 【求助】Phonon frequecy 与 vibration frequency 的区别    ( 1 2 ) (12/1851) minmin_0082003 2010-04-06 2012-03-10 19:12:15 by qingeraaa
[Siesta& ] [关贴]siesta计算金属氧化物不收敛 (0/415) jixiao0526 2012-03-06 2012-03-06 18:38:51 by jixiao0526
[Siesta& ] [已完结]载流子迁移率用第一原理计算 (1/1734) sunmuer 2012-03-05 2012-03-05 08:18:59 by quantum999
[Siesta& ] [已完结]关于声子谱对应的体积问题 (3/1521) xhzha 2012-03-03 2012-03-04 15:38:24 by fengshiquan
[Siesta& ] [已完结]在掺杂体系中掺杂一个Ti原子，进行自旋设置，怎样设置？ (1/631) dalongmao 2012-02-23 2012-02-28 15:15:57 by zhangguangping
[Siesta& ] [已完结]siesta 计算电子占据数的问题 (3/1289) 冻冻2007 2011-12-08 2012-02-28 12:03:10 by zhangguangping
[Siesta& ] [已完结]LDOS结果和PDOS不一致    ( 1 2 ) (10/2103) lemonare 2012-02-20 2012-02-28 10:31:29 by lemonare
[Siesta& ] 求与可以计算电子传输能力的课题组合作 (6/850) yumu0411 2012-01-13 2012-02-28 08:43:15 by lihb734
[Siesta& ] 请教产生Pt赝势时遇到的问题 (4/635) meyhf 2012-02-24 2012-02-26 15:28:14 by meyhf
[Siesta& ] 知道ZnO纳米线单胞的晶格矢量及原子坐标，如何计算单胞的体积？ (1ST强帖+1)(8/2678) 黯焰 2011-11-03 2012-02-25 15:59:27 by xhzha
[Siesta& ] [已完结][关贴]ATK建模，软件不能用 (2/530) forestwolf9291 2012-02-20 2012-02-20 16:11:12 by forestwolf9291
[Siesta& ] 氢原子赝势问题 (3/633) meyhf 2012-02-17 2012-02-18 09:33:44 by meyhf
[Siesta& ] [已完结]求ATK一月份的licence (2/345) xiaoboy185 2012-01-18 2012-02-16 16:28:38 by xiaoboy185
[Siesta& ] [已完结]用什么软件可视化siesta (6/1823) dingniu2 2012-01-12 2012-02-09 15:17:19 by 751596048
[Siesta& ] 用ATK算石墨烯电极老是不收敛该怎么搞？ (1/528) jlee11dr 2012-01-12 2012-01-12 21:29:27 by guohuazhong
[Siesta& ] [已完结]siesta 3.1 画电荷密度图 (4/1802) c_chi 2011-12-18 2012-01-08 14:15:18 by zhangguangping
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