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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
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[热点] 2024 - Chemistry and Pharmacology of Drug Discovery asymmsyn 2026-01-19 刚刚
[Siesta& ] [已完结]如何把MS建好的模型导入atk2008.10中 (0/492) xiongxiong5712 2011-12-31 2011-12-31 09:51:36 by xiongxiong5712
[Siesta& ] [已完结]最近刚接触ATK ,NVL ,SIESTA 几个软件，没有头绪，希望大侠赐教 (1/563) baozi_zZ 2011-11-24 2011-12-30 08:59:13 by physuser
[Siesta& ] [已完结]Linux下出现这个提示是什么意思 (0/331) xiongxiong5712 2011-12-27 2011-12-27 20:52:02 by xiongxiong5712
[Siesta& ] smeagol计算后如何读透射系数 (2/661) futiliu 2011-12-18 2011-12-23 09:32:55 by futiliu
[Siesta& ] [已完结]ATK最新版本安装文件 (2/438) 落花飞雪 2011-12-07 2011-12-23 09:28:30 by 落花飞雪
[Siesta& ] 【求助】ATK中的Mulliken布居如何分析，谢谢！ (2/512) luckyheizi 2011-04-11 2011-12-19 12:47:07 by fan0221
[Siesta& ] 【求助成功】石墨烯能带计算的问题 (4/2170) 忽悠小皮 2010-05-19 2011-12-16 13:06:04 by xhzha
[Siesta& ] siesta计算结果，让我崩溃 (22/2429) tiaozaoququ 2011-12-07 2011-12-16 12:13:15 by tiaozaoququ
[Siesta& ] [已完结]siesta的计算问题 (0/908) fengshiquan 2011-12-15 2011-12-15 16:27:25 by fengshiquan
[Siesta& ] [已完结]请问这个提示什么意思？ (3/551) xiongxiong5712 2011-12-12 2011-12-15 16:08:33 by xiongxiong5712
[Siesta& ] [已完结]Siesta 优化石英表面不收敛 求帮助 (0/577) wangdading 2011-12-13 2011-12-13 11:04:02 by wangdading
[Siesta& ] [已完结]急求siesta赝势文件 (7/1368) maomao-666 2011-12-04 2011-12-10 00:13:07 by tiaozaoququ
[Siesta& ] [已完结]求赝势 (4/507) maomao-666 2011-12-02 2011-12-09 17:36:50 by xiaoboy185
[Siesta& ] 用Siesta进行掺杂后的结构优化时，为什么作用在每个原子上的力是振荡的？ (5/1302) 黯焰 2011-11-10 2011-12-08 15:00:41 by 黯焰
[Siesta& ] [已完结]siesta产生基组数 (0/357) lemonare 2011-12-04 2011-12-04 10:36:00 by lemonare
[Siesta& ] [已完结]求这个月的vnl license (1/367) xiaoboy185 2011-12-01 2011-12-04 09:06:46 by fan159
[Siesta& ] [已完结]VNL能算光学性质吗 (3/591) camelluxin 2011-09-09 2011-12-03 17:42:50 by valenhou001
[Siesta& ] [已完结]siesta中加电压和外加电场有什么区别？ (1/683) xiaoboy185 2011-11-30 2011-11-30 21:56:32 by futiliu
[Siesta& ] [已完结]请问ATK怎样建模啊？ (3/1320) xiongxiong5712 2011-11-07 2011-11-30 09:55:12 by yijianglan
[Siesta& ] [已完结]ATK中Li电极与中间区域的氮原子的最佳距离 (1/316) liuhua212 2011-09-29 2011-11-29 16:59:36 by yijianglan
[Siesta& ] [已完结]ATK算输运bulk和device有什么区别？ (2/535) waynebeibei 2011-11-10 2011-11-29 16:14:55 by yijianglan
[Siesta& ] [已完结]关于ATK中的Bloch states， Transmission Eigenstate， Eigenstate (2/1126) xiaoboy185 2011-11-21 2011-11-29 12:26:16 by xiaoboy185
[Siesta& ] ATK计算错误：Error: Not enough space to allocate，求解决！    ( 1 2 ) (10/1579) zrunnerup 2011-11-19 2011-11-29 10:42:02 by haowenping
[Siesta& ] [已完结]siesta网站怎么不能恢复 (0/267) leadre 2011-11-25 2011-11-25 10:00:32 by leadre
[Siesta& ] [已完结]石墨能带.fdf文件 (1/362) lu_wei07 2011-11-15 2011-11-24 19:55:24 by hongcai1989
[Siesta& ] [已完结]关于PDOS (1/561) sw-2384 2011-11-24 2011-11-24 11:21:55 by harbor2010
[Siesta& ] SIESTA是不是只适用于周期性体系？ (2/396) bianyuan2680 2011-11-21 2011-11-21 18:07:56 by 雪飘菱
[Siesta& ] [已完结]请问这个提示什么意思？ (2/324) xiongxiong5712 2011-11-17 2011-11-21 10:18:59 by xiongxiong5712
[Siesta& ] [已完结]siesta中PAO.Basis怎么设置 (2/564) miaozhang 2011-11-20 2011-11-20 22:29:43 by miaozhang
[Siesta& ] 11.2.3的双电极模型如何建立 (2/413) futiliu 2011-10-14 2011-11-19 22:21:01 by xiaoboy185
[Siesta& ] smeagol 计算报错 (0/240) futiliu 2011-11-19 2011-11-19 22:00:58 by futiliu
[Siesta& ] [已完结]原来编译的siesta突然不能用，重新编译没错，运行出错    ( 1 2 ) (13/3273) hnuzhoulin 2011-07-19 2011-11-19 11:57:15 by hhspace
[Siesta& ] 有酬劳询问：最近半年内有人买过ATK吗？ (0/307) zdhlover 2011-11-18 2011-11-18 17:32:37 by zdhlover
[Siesta& ] 【原创】成功编译siesta-3.0-rc1 (评阅+3) (3/1609) lovemoon 2010-12-06 2011-11-17 14:42:39 by dalongmao
[Siesta& ] [已完结]关于isovalue的问题 (3/779) sw-2384 2011-06-17 2011-11-14 10:25:55 by futiliu
[Siesta& ] 不对称位置与对称位置能量几乎没区别 (2/356) futiliu 2011-11-05 2011-11-10 20:43:51 by futiliu
[Siesta& ] [已完结]非对角基矢的K点设置？ (3/374) leila3409 2011-11-09 2011-11-09 10:54:29 by njjk
[Siesta& ] [已完结]用siesta算graphene能带带隙很大求帮助 (1/1090) 漂浮的萸 2011-11-02 2011-11-07 14:41:28 by hw45888792
[Siesta& ] [已完结]siesta计算dipole moment（电偶极矩） (7/2717) smartly 2011-09-02 2011-11-07 14:35:30 by hw45888792
[Siesta& ] 哪些参数会影响纳米线的极化值计算？ (0/218) 黯焰 2011-11-07 2011-11-07 12:19:30 by 黯焰
[Siesta& ] [已完结]out of memory (1/300) futiliu 2011-11-06 2011-11-06 14:26:08 by futiliu
[Siesta& ] Fatal error in MPI_Bcast:Error message texts are not available. (1/348) futiliu 2011-11-05 2011-11-06 14:25:21 by futiliu
[Siesta& ] [已完结]smeagol 能直接计算能量吗？ (0/235) futiliu 2011-11-05 2011-11-05 20:07:48 by futiliu
[Siesta& ] [已完结]30金币求smeagol计算伏安特性曲线，导电性，电导输入文件例子 (4/560) wujing110 2011-11-02 2011-11-03 16:58:20 by wujing110
[Siesta& ] [已完结]siesta输出的KP文件 (1/386) lu_wei07 2011-11-03 2011-11-03 12:55:10 by ifmc1234
[Siesta& ] [已完结]siesta编译    ( 1 2 ) (11/1489) zhangzhaojin 2011-10-27 2011-11-03 12:20:44 by zhangzhaojin
[Siesta& ] [已完结]结构优化的问题 (2/342) xiongxiong5712 2011-11-01 2011-11-02 10:50:40 by xiongxiong5712
[Siesta& ] 程序没报错中断，但停止运行 (3/1359) futiliu 2011-10-31 2011-11-01 18:42:31 by zhangguangping
[Siesta& ] [已完结]20金币求助电压降落脚本 (1/284) futiliu 2011-11-01 2011-11-01 18:34:45 by zhangguangping
[Siesta& ] [已完结]固定坐标 (2/407) xiaoboy185 2011-10-25 2011-10-31 12:32:30 by xiaoboy185
[Siesta& ] 谁有上次北京ATK-SE软件的培训资料？ (1/405) fangyongxinxi 2011-10-28 2011-10-28 21:19:08 by 后天一
[Siesta& ] [已完结]siesta-3.1并行编译完成时，出了这么一句话。。。 (6/1687) mengfc 2011-10-19 2011-10-28 16:15:53 by leehb870605
[Siesta& ] 【分享】openmpi-intelmkl-siesta3.0 并行安装--两种方式---原创 (5/1842) 贺仪 2011-03-27 2011-10-27 22:14:14 by 贺仪
[Siesta& ] [已完结]siesta-3.1并行编译出错。 (7/1760) mengfc 2011-10-15 2011-10-26 19:30:53 by randome
[Siesta& ] [已完结]linux系统 (7/1338) 冻冻2007 2011-10-20 2011-10-26 19:10:41 by love5264
[Siesta& ] [已完结]siesta算graphene能带求助 (2/382) 漂浮的萸 2011-10-21 2011-10-26 14:19:31 by hw45888792
[Siesta& ] [已完结]electric dipole of slab (2/356) smartly 2011-10-22 2011-10-26 14:18:28 by hw45888792
[Siesta& ] [已完结]Siesta并行问题 (0/598) lemonare 2011-10-26 2011-10-26 09:07:59 by lemonare
[Siesta& ] [已完结]关于%block Ps.lmax (0/313) xiaoboy185 2011-10-25 2011-10-25 16:34:09 by xiaoboy185
[Siesta& ] Siesta中所谓的单k点计算怎么进行？ (1/589) 黯焰 2011-10-20 2011-10-25 09:30:21 by uuv2010
[Siesta& ] [已完结]SIESTA-3.0的window版本 (5/991) qjj_fighting 2011-04-28 2011-10-21 08:48:33 by futiliu
[Siesta& ] 来谈谈磁性隧道结，门外汉求高手指点 (2/515) jiaopeng8253 2011-10-20 2011-10-21 07:29:46 by farfaraway08
[Siesta& ] [已完结]transiesta出错，求助。 (0/533) 584931986 2011-10-20 2011-10-20 19:07:36 by 584931986
[Siesta& ] [已完结]siesta 什么情况下需要产生PAO basis (3/586) xiaoboy185 2011-10-19 2011-10-20 14:53:13 by dalongmao
[Siesta& ] [已完结]求助siesta中mesh_cutoff, kgrid测试脚本 (7/1018) yuanzou3015 2011-09-22 2011-10-20 10:43:20 by 黯焰
[Siesta& ] [已完结]安装openmpi出错    ( 1 2 ) (13/1779) mengfc 2011-10-17 2011-10-19 19:09:27 by haowenping
[Siesta& ] [已完结]关于siesta的构型动画文件 (7/1452) mika 2011-05-02 2011-10-17 18:51:42 by zhangguangping
[Siesta& ] [已完结]Siesta能带计算，带隙总是不对 (2/1326) lemonare 2011-10-10 2011-10-17 13:31:27 by lemonare
[Siesta& ] [已完结]siesta-3.1编译不成功 (0/563) dalongmao 2011-10-17 2011-10-17 09:07:16 by dalongmao
[Siesta& ] [已完结]siesta中是否已经实现LDA+U？ (3/865) uuv2010 2011-10-16 2011-10-17 08:39:47 by 晨曦3999
[Siesta& ] [已完结]用ATK计算需要什么电脑配置？ (5/818) xiongxiong5712 2011-10-06 2011-10-16 10:30:12 by panjinbo87
[Siesta& ] [已完结]vnl显示问题 (0/238) xiaoboy185 2011-10-14 2011-10-14 13:24:50 by xiaoboy185
[Siesta& ] 用ATK计算纳米线的问题 (2/450) xiongxiong5712 2011-10-05 2011-10-14 09:51:00 by futiliu
[Siesta& ] [已完结]vnl显示慢 (2/300) xiaoboy185 2011-10-12 2011-10-13 08:42:38 by xiaoboy185
[Siesta& ] [已完结]siesta算出的band，如何按照spin up 和down分别画图呢？ (0/339) smartly 2011-10-12 2011-10-12 20:25:32 by smartly
[Siesta& ] [已完结]siesta计算磁性的问题 (4/1454) ddang100 2011-10-09 2011-10-12 17:01:32 by ddang100
[Siesta& ] 【求助】请问ATK可以算漏电流吗？有没有类似的例子呢？ (4/439) jhwen 2011-01-18 2011-10-10 22:26:46 by jhwen
[Siesta& ] [已完结]siesta运行，forrtl: severe (174): SIGSEGV, segmentation fault occurred (7/2772) hnuzhoulin 2011-07-22 2011-10-10 16:45:35 by 贺仪
[Siesta& ] 【求助】谁有SIESTA LDA+U的manual， 没有找到 多谢！！！ (6/613) provels 2011-04-14 2011-10-10 15:57:53 by lemonare
[Siesta& ] 有人用SIESTA跑过分子动力学模拟吗？ (3/1367) zhangguangping 2011-09-26 2011-10-10 14:13:42 by xiaoboy185
[Siesta& ] [已完结]大家帮忙看看这个模型怎么建？ (2/473) xiongxiong5712 2011-10-08 2011-10-10 09:15:20 by xiongxiong5712
[Siesta& ] [已完结]双分子体系电子输运性质问题 (3/701) sw-2384 2011-10-02 2011-10-05 09:52:56 by zhangguangping
[Siesta& ] 【求助】siesta里的PAO.SplitNorm 是怎么用的啊？ (3/1591) smartly 2010-08-19 2011-10-03 17:29:21 by qiqi2926
[Siesta& ] 【求助】如何由块材构造合适晶向的纳米线、纳米棒？    ( 1 2 ) (评阅+2) (13/2528) zdhlover 2008-12-25 2011-10-02 09:33:48 by xiongxiong5712
[Siesta& ] 【求助】siesta 做NOSE动力学出错，请高手指教    ( 1 2 ) (1ST强帖+2)(11/1697) 轻风龙骑士 2011-04-12 2011-10-01 20:15:43 by 轻风龙骑士
[Siesta& ] [已完结]购买ATK需要多人民币？ (2/1296) wlyht 2011-09-21 2011-09-29 10:51:43 by liuhua212
[Siesta& ] 【求助】求助 siesta 计算光学性质时的Optical.Mesh的设置 (2/530) caqhero 2010-08-26 2011-09-27 16:21:39 by guolianshun
[Siesta& ] siesta3.1并行 (8/1510) mika 2011-09-23 2011-09-24 19:01:25 by mika
[Siesta& ] 【求助】mkl+ifort+openmpi+siesta3.并行安装出错 (8/1691) bjwang 2010-07-25 2011-09-22 23:47:15 by oycn
[Siesta& ] SIESTA群中的乐子一例 (7/1035) zhangguangping 2011-09-21 2011-09-22 08:10:02 by zhangguangping
[Siesta& ] [已完结]关于原胞大小的标定问题 (5/1731) zhangguangping 2011-05-13 2011-09-20 09:44:27 by zhangguangping
[Siesta& ] [已完结]硼链的结构 (3/511) longwangye 2011-09-16 2011-09-19 06:49:44 by valenhou001
[Siesta& ] ATK能不能计算高频特性？ (1/410) zrunnerup 2011-09-11 2011-09-18 14:08:31 by valenhou001
[Siesta& ] [已完结]用atk算一个体系，加电场后原子是否弛豫？ (VIP≥65535)(0/76) jhwen 2011-09-11 2011-09-11 15:31:30 by jhwen
[Siesta& ] [已完结]用VNL建立纳米线时遇到的Wulff construction问题 (0/443) xiongxiong5712 2011-09-10 2011-09-10 16:22:46 by xiongxiong5712
[Siesta& ] 【求助】siesta计算声子 (16/3194) sihang 2010-11-10 2011-09-10 00:36:30 by identation
[Siesta& ] [已完结]siesta计算是否有快速求出体系bandgap的小技巧或者小程序？ (0/390) hw45888792 2011-09-09 2011-09-09 15:47:23 by hw45888792
[Siesta& ] 【求助】参数对计算结果的影响 (5/930) yashumimi 2010-10-11 2011-09-08 20:28:41 by 隆长江
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