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[热点] 疑惑？ 好孩子好乖 2026-01-19 刚刚
[Siesta& ] [已完结]请教，为什么会出现这样的情况？谢谢大家 (6/1142) identation 2011-09-06 2011-09-06 22:02:04 by zhangguangping
[Siesta& ] [已完结]siesta运行MD遇到的问题 (1/627) gtssongchi 2011-08-26 2011-09-06 21:36:05 by dalongmao
[Siesta& ] [已完结]siesta 输出文件中怎么读出晶体的对称性？？？ (1/558) qiqi2926 2011-05-17 2011-08-31 07:34:45 by identation
[Siesta& ] [已完结]Program's energy decomposition (0/382) leila3409 2011-08-26 2011-08-26 09:53:23 by leila3409
[Siesta& ] [已完结]Siesta 声子计算求助 (1/1003) heyjourney 2011-08-21 2011-08-25 21:10:55 by heyjourney
[Siesta& ] [已完结]学习ATK中遇到的问题 (1/289) xiongxiong5712 2011-08-24 2011-08-24 10:17:30 by zhangguangping
[Siesta& ] [用于构建在ATK中构建双探针体系]小工具 (3/666) fan159 2011-08-06 2011-08-20 21:20:56 by guoyc
[Siesta& ] 【求助】Smesr参数 (1/381) wangrenni 2010-04-22 2011-08-11 09:27:36 by identation
[Siesta& ] 关于windows系统中，VNL右侧main windows的设置问题 (0/335) zrunnerup 2011-08-10 2011-08-10 11:22:43 by zrunnerup
[Siesta& ] [已完结]Th的赝势生成过程出错 (0/291) nosilent 2011-08-01 2011-08-01 00:08:29 by nosilent
[Siesta& ] [已完结]请教，siesta怎样计算Borncharge和声子？谢谢 (2/523) identation 2011-07-31 2011-07-31 11:04:30 by identation
[Siesta& ] [已完结]ATK 并行问题求助 (1/427) guohuazhong 2011-07-30 2011-07-31 10:58:55 by zhangguangping
[Siesta& ] 【求助】程序出错 (4/1213) 等待的心 2010-06-12 2011-07-17 17:59:23 by zhangguangping
[Siesta& ] [已完结]关于ATK中的Electron Density ，谢谢！ (1/409) luckyheizi 2011-06-07 2011-07-16 10:01:54 by fubao-411
[Siesta& ] [已完结]siesta 运行出错 (评阅+1) (3/520) 冻冻2007 2011-07-01 2011-07-07 10:05:51 by 冻冻2007
[Siesta& ] 【求助】从单晶中挖出的纳米线表面上存在大量的悬挂键该如何处理？ (3/870) 肌肉博士 2010-12-27 2011-07-03 09:45:42 by lixiao85
[Siesta& ] [已完结]Siesta优化晶格常数时，真空层逐渐减小导致无法收敛 (评阅+1) (1/1185) maad 2011-06-28 2011-07-01 13:18:20 by maad
[Siesta& ] 【求助】MS和ATK中的优化都有什么差别。 (13/1615) 秋猫 2011-02-18 2011-06-30 19:32:06 by youzhizhe
[Siesta& ] 为什么用ATK做出的能带结构和书上的差别那么多 (1/450) zrunnerup 2011-06-30 2011-06-30 12:52:23 by valenhou001
[Siesta& ] [已完结]态密度 (3/756) qjj_fighting 2011-05-20 2011-06-30 08:55:29 by zrunnerup
[Siesta& ] [已完结]利用siesta做verlet MD时出现问题siesta: WARNING: Atoms (3/1541) qiqi2926 2011-06-28 2011-06-28 10:27:50 by hw45888792
[Siesta& ] [已完结]PDOS中的问题 (7/954) yashumimi 2011-06-25 2011-06-26 16:17:30 by yashumimi
[Siesta& ] 【求助】siesta 可以计算输运性质吗？ (3/857) 贺仪 2011-03-01 2011-06-24 09:40:16 by 贺仪
[Siesta& ] 【求助】Siesta手册和ATK手册 (8/2048) tiantian2921 2011-03-15 2011-06-23 09:54:36 by zrunnerup
[Siesta& ] [已完结]siesta计算PDOS出现错误 (1/594) dalongmao 2011-06-15 2011-06-17 20:10:17 by zhangguangping
[Siesta& ] [已完结]寻ATK 2008版 (4/979) 学员H1RkcJ 2011-05-30 2011-06-17 11:42:12 by yzzzwei
[Siesta& ] 【求助】关于ATK优化问题 (5/1246) kaypu 2010-06-09 2011-06-14 18:28:31 by 328756249
[Siesta& ] [已完结]mulliken分析 (3/950) mika 2011-05-27 2011-06-09 21:22:30 by mika
[Siesta& ] [已完结]关于ATK建模时原子掺杂的问题 (3/1677) 扭扭糖 2011-05-22 2011-06-09 20:23:48 by 扭扭糖
[Siesta& ] [已完结]什么是高共轭？ (1/753) kaypu 2011-05-26 2011-06-06 17:20:57 by cavediger
[Siesta& ] [已完结][关贴]siesta中让 约束某个原子的运动 (1/453) hitchar514 2011-06-03 2011-06-04 17:13:21 by hitchar514
[Siesta& ] [已完结]scf收敛很慢 (3/453) louazhao 2011-06-02 2011-06-04 11:46:16 by louazhao
[Siesta& ] [已完结]siesta 表面吸附 (4/1027) louazhao 2011-06-02 2011-06-02 21:58:55 by hitchar514
[Siesta& ] [已完结]关于用ATK建立双电极模型 (0/521) 小小中 2011-05-29 2011-05-29 14:40:34 by 小小中
[Siesta& ] [已完结]还是SIESTA安装的问题 (9/2295) mayim2008 2011-05-08 2011-05-28 21:10:37 by 贺仪
[Siesta& ] [已完结]siesta优化表面 (3/883) louazhao 2011-05-24 2011-05-26 15:03:31 by ifmc1234
[Siesta& ] 在计算输运时显示电极的费米能为0，这似乎有点不正常 (0/318) 隆长江 2011-05-25 2011-05-25 17:13:30 by 隆长江
[Siesta& ] 【求助】关于态密度DOS的图形问题？    ( 1 2 ) (11/1722) DYZ2009 2010-08-25 2011-05-24 10:23:21 by fengshiquan
[Siesta& ] 【求助】Transmission Coefficients    ( 1 2 ) (11/1471) 晶晶5937 2010-09-03 2011-05-24 08:47:16 by panjinbo87
[Siesta& ] [已完结]关于siesta动力学问题 (1/1281) feiyunxts 2011-05-08 2011-05-20 13:24:16 by wangsong1016
[Siesta& ] ATK计算的结果，是在XYZ坐标下吗 (1/1241) 328756249 2011-05-16 2011-05-19 20:20:25 by minshiyi
[Siesta& ] [已完结]原子间距小于赝势的截断半径时的情况应如何处理呢？ (6/1849) leila3409 2011-05-17 2011-05-17 21:52:47 by gavinliu7390
[Siesta& ] [已完结]请问Atk如何建立纳米线 (4/1034) xiongxiong5712 2011-05-12 2011-05-16 23:14:49 by xiongxiong5712
[Siesta& ] 【求助】transiesta和tbtrans中的电压有什么不同 (5/1785) xmc212 2010-08-18 2011-05-16 15:22:51 by zhangguangping
[Siesta& ] 【求助】SIESTA 中ATOM生成赝势测试后如何看赝势的好坏 (4/1582) 伐木工 2011-03-08 2011-05-16 12:46:05 by minmin_0082003
[Siesta& ] [已完结]siesta运行出错！！！ (3/615) kuku6666 2011-05-16 2011-05-16 10:30:37 by zhangguangping
[Siesta& ] 【求助】安装siesta2.0.2时如何编译arch.make？？ (1ST强帖+1)(17/3241) mayim2008 2011-04-06 2011-05-09 22:34:27 by yangjun102
[Siesta& ] [已完结]ATK2008.10.0做磁隧道结可以原子替换吗 (评阅-3) (4/721) 扭扭糖 2011-05-04 2011-05-09 09:46:04 by 扭扭糖
[Siesta& ] [已完结]siesta 有机物优化怎么加快力收敛 (1ST强帖+1)(1/755) louazhao 2011-05-06 2011-05-07 11:26:00 by zhangguangping
[Siesta& ] [已完结]求siesta trunk 301版本 (评阅-100) (1ST强帖+1)(5/1410) jxx0108 2011-05-05 2011-05-06 18:16:50 by guohuazhong
[Siesta& ] [已完结]siesta 表面不收敛 (3/1433) louazhao 2011-05-03 2011-05-05 19:30:23 by ifmc1234
[Siesta& ] 晶格常数 不能输出，贴出输入的.py文件。大家看看哪里写错了 (1/452) tiantian2921 2011-05-05 2011-05-05 19:20:43 by tiantian2921
[Siesta& ] [已完结]手动写入原子轨道基组的原则和技巧 (1ST强帖+1)(5/2101) tongji888 2011-05-03 2011-05-04 14:01:15 by tongji888
[Siesta& ] [已完结]求大侠给我一个对分布函数的公式 (0/467) 轻风龙骑士 2011-05-04 2011-05-04 11:28:39 by 轻风龙骑士
[Siesta& ] [已完结]SIESTA几何优化不收敛是不是就说明了这个结构是不稳定的? (4/2232) xueke227 2011-05-02 2011-05-03 17:33:01 by ifmc1234
[Siesta& ] 【求助】费米能级算的貌似不对 (8/1286) smartly 2010-08-02 2011-05-03 09:25:54 by ese
[Siesta& ] 【求助】基本问题：ATK两电极体系输运计算时中间分子的位置如何设置。 (2/523) yangbing 2011-03-21 2011-05-01 10:51:38 by 扭扭糖
[Siesta& ] 【求助】怎么将siesta中的静电势ElectrostaticPotential的数据导出啊 (4/1459) 伐木工 2011-04-02 2011-04-30 14:58:57 by 伐木工
[Siesta& ] 【求助】siesta中如何使用XC.Hybrid (5/616) corbin 2010-08-11 2011-04-29 20:51:30 by ifmc1234
[Siesta& ] 【求助】ATK中处理DOS和PDOS的脚本！ (1/592) gradius 2011-02-22 2011-04-28 20:59:58 by franch
[Siesta& ] 【求助】siesta 优化晶胞 (3/1760) louazhao 2011-04-12 2011-04-28 09:36:50 by tongji888
[Siesta& ] [已完结]请大家帮忙 (6/602) maomao-666 2011-04-20 2011-04-27 08:35:04 by maomao-666
[Siesta& ] 【求助】急求！！ATK计算中考虑库伦作用？有奖金币50+ (12/1658) tiejun8046 2011-03-02 2011-04-25 15:50:07 by zhzailan
[Siesta& ] [已完结]求助 (1/398) maomao-666 2011-04-25 2011-04-25 09:36:37 by 御剑江湖
[Siesta& ] 【求助】计算出现FAILED inversion in Pulayx (5/604) qjj_fighting 2011-03-29 2011-04-21 14:15:22 by qjj_fighting
[Siesta& ] siesta 一个困惑我好久的问题 (1/711) llmblmb 2011-04-19 2011-04-19 17:57:10 by fengshiquan
[Siesta& ] [已完结]求助以前windows版本的siesta。 (1/401) deadbook 2011-04-19 2011-04-19 16:45:57 by zhangguangping
[Siesta& ] 【交流】SIESTA的读法 (4/689) freewain 2011-04-15 2011-04-19 10:39:03 by tongji888
[Siesta& ] [已完结]同一个赝势文件psf是否可以分别用在lda和gga交换关联中么 (0/378) meyhf 2011-04-18 2011-04-18 19:41:43 by meyhf
[Siesta& ] 【求助成功】关于Li的计算问题 (5/565) wuyan070987 2011-04-15 2011-04-18 10:11:54 by fengshiquan
[Siesta& ] 【求助】VNL 段错误 (0/284) yxcai 2011-04-16 2011-04-16 18:06:30 by yxcai
[Siesta& ] 【求助】求助lev00    ( 1 2 ) (17/1428) Huanhuan5360 2009-05-19 2011-04-15 20:50:04 by bingmou
[Siesta& ] 【求助】求 PAO.Basis (1/532) qjj_fighting 2011-04-01 2011-04-15 10:43:33 by fengshiquan
[Siesta& ] 【求助】siesta并行老是会死    ( 1 2 ) (17/1158) smartly 2010-07-22 2011-04-15 09:22:41 by zhangguangping
[Siesta& ] 【求助】siesta 平行求助！ (2/418) luckstar05 2011-04-14 2011-04-15 09:09:22 by guohuazhong
[Siesta& ] 【求助】Siesta做过渡态，非平衡态的问题 (2/456) hitchar514 2011-04-14 2011-04-14 18:50:07 by hitchar514
[Siesta& ] 【求助】siesta进行ordern计算出错求助 (4/1453) 漂浮的萸 2011-04-14 2011-04-14 18:49:22 by guohuazhong
[Siesta& ] 【求助】siesta 并行安装 (2/998) louazhao 2011-04-13 2011-04-14 18:48:40 by guohuazhong
[Siesta& ] 【求助】siesta使用B3lyp但是没有输出文件，所以找不出错误 (6/1155) minmin_0082003 2009-12-03 2011-04-14 11:01:42 by ifmc1234
[Siesta& ] 【求助】关于PAO.Basis (3/1155) qjj_fighting 2011-04-07 2011-04-13 17:47:04 by ifmc1234
[Siesta& ] 【求助】Siesta k 点怎么去忘高人指教 (2/514) louazhao 2011-04-11 2011-04-12 09:54:06 by louazhao
[Siesta& ] 【求助】关于ATK中的Mulliken布居的问题，谢谢！ (0/332) luckyheizi 2011-04-11 2011-04-11 15:09:44 by luckyheizi
[Siesta& ] 【求助】求Siesta 3.0的Linux编译程序和LISCENSE啊？ (3/817) xuebiao 2010-07-08 2011-04-10 18:58:02 by zzy870720z
[Siesta& ] 【求助】ATOM 做势有问题， 请大家帮忙 (3/807) provels 2011-03-15 2011-04-08 15:10:59 by ifmc1234
[Siesta& ] 【求助】siesta 作结构优化，出现小问题。 (0/340) qiqi2926 2011-04-06 2011-04-06 16:22:32 by qiqi2926
[Siesta& ] 【求助】有人用siesta做stm模拟吗？？ (4/700) smartly 2010-08-17 2011-04-06 11:09:55 by fengshiquan
[Siesta& ] 【求助】siesta的Vibra，计算的结果用xcrysden作图 (2/353) smartly 2010-08-30 2011-04-06 11:03:44 by fengshiquan
[Siesta& ] 【求助】不同版本的siesta优化结构，定性问题是一致的吗？ (2/416) smartly 2010-09-16 2011-04-06 10:55:46 by fengshiquan
[Siesta& ] 【求助】请问用siesta算输运怎么建模啊 我是搞石墨烯 (7/1591) zhangzhaojin 2010-09-16 2011-04-06 10:28:12 by fengshiquan
[Siesta& ] 【求助】如何算adsorption energy ? (5/1551) smartly 2010-07-25 2011-04-06 10:20:35 by fengshiquan
[Siesta& ] 【求助】关于用ATK计算透射光谱 (7/1287) qnsyhanjiu 2011-03-24 2011-04-06 08:27:44 by qnsyhanjiu
[Siesta& ] 【求助】ATK自洽问题（急求） (3/549) qnsyhanjiu 2011-03-25 2011-04-05 21:46:40 by franch
[Siesta& ] 【求助】我在用ATK做自洽计算的时候，出现如下的错误： (3/883) qnsyhanjiu 2011-03-21 2011-04-05 20:31:33 by franch
[Siesta& ] 【求助】鎵和铟GGA和LDA 赝势文件 (3/437) xsw841020 2010-11-18 2011-04-05 18:43:38 by fengshiquan
[Siesta& ] 【求助】关于参数PAO.EnergyShift (1ST强帖+1)(3/1348) hitchar514 2011-04-04 2011-04-05 10:47:07 by hitchar514
[Siesta& ] 【求助】带电粒子的计算 (2/476) wangsong1016 2011-03-16 2011-04-05 09:23:46 by 锐利的碎片
[Siesta& ] 【求助】在计算Transmission spectrum的时候，怎么区分自旋向上和向下的呢？ (3/654) qnsyhanjiu 2011-03-22 2011-04-04 16:40:04 by qnsyhanjiu
[Siesta& ] 【求助】ATK中计算晶体单胞时的K点设置问题，谢谢！ (1/556) luckyheizi 2011-04-04 2011-04-04 13:28:36 by 欧阳岱林
[Siesta& ] 【求助】双分子电流 (0/401) 天地沙鸥 2011-04-03 2011-04-03 10:36:50 by 天地沙鸥
[Siesta& ] 【求助】siesta bandstructure (3/595) corbin 2011-04-02 2011-04-02 16:30:12 by corbin
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