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[热点] 求助院士们，这个如何合成呀 年年有Paper 2026-01-02 刚刚
[QE(Pwsc ] [已完结]有什么软件可以计算电子的平均自由程或者弛豫时间？ (7/3477) 灿烂的幸福 2014-01-04 2014-01-08 21:12:37 by 灿烂的幸福
[QE(Pwsc ] [已完结]哭了，各种虚频！    ( 1 2 3 ) (23/4552) gemucai 2012-05-24 2014-01-03 19:31:32 by 刘小伟110
[QE(Pwsc ] QE编译的时候出错 各位大神帮忙看一眼 本人初学者 (1/696) prince_shark 2014-01-01 2014-01-02 22:26:44 by goldenfisher
[QE(Pwsc ] [已完结]加电场的双层石墨烯scf输出文件里的dipole怎么理解? (0/482) houdao 2013-12-27 2013-12-27 22:58:31 by houdao
[QE(Pwsc ] [已完结]自旋能帶計算 (2/916) d98222003 2013-12-13 2013-12-25 14:42:22 by gemucai
[QE(Pwsc ] [已完结]怎么补算电声子耦合？ (3/2019) 司马星空 2013-12-18 2013-12-23 19:19:07 by 司马星空
[QE(Pwsc ] [已完结]怎么计算声子寿命，跪求指导。 (2/1482) 灿烂的幸福 2013-12-22 2013-12-23 14:31:07 by 灿烂的幸福
[QE(Pwsc ] [已完结]pwscf的原子坐标ATOMIC_POSITIONS设置    ( 1 2 ) (10/1980) dx0620 2013-11-20 2013-11-25 20:01:48 by dx0620
[QE(Pwsc ] [已完结]怎么能把upf ver2的格式转成ver1的？ (0/246) ikea1984 2013-11-25 2013-11-25 16:53:26 by ikea1984
[QE(Pwsc ] [已完结]PWscf计算绝缘体反铁磁的设法 (1/1181) 刘仕晨 2013-10-21 2013-11-15 21:48:48 by 刘仕晨
[QE(Pwsc ] [已完结]求助ZnO单层声子计算 (8/1359) quby7503 2013-11-03 2013-11-05 16:36:05 by 倔强的坚果墙
[QE(Pwsc ] QE中的CPMD好用吗？ (1/1133) voleyes 2013-11-04 2013-11-05 11:05:06 by 锐利的碎片
[QE(Pwsc ] [已完结]QE安装调试，在run example时总出问题，出现以下提示，请问是什么原因导致的？ (7/1453) njdxllwl 2013-11-02 2013-11-04 16:40:32 by fyuewen
[QE(Pwsc ] [已完结]有关pwscf计算声子谱中q点的选取 (4/3126) dx0620 2013-07-27 2013-10-31 12:27:40 by 迷途大书童
[QE(Pwsc ] 不同软件算声子谱的差别 (7/2434) gswylq 2013-07-22 2013-10-30 06:07:33 by 迷途大书童
[QE(Pwsc ] [已完结]如何用pwscf算出LDOS (0/765) 骑英奔腾 2013-10-23 2013-10-23 17:09:53 by 骑英奔腾
[QE(Pwsc ] [已完结]错误ecutwfc out of range 该如何解决    ( 1 2 ) (14/1711) 骑英奔腾 2013-10-11 2013-10-21 17:20:34 by liqizuiyang
[QE(Pwsc ] [已完结]请问有谁用PWSCF或者VASP画过费米面的某个面的截面？？请各位大侠不吝赐教！ (0/444) xcid 2013-09-25 2013-09-25 20:35:50 by xcid
[QE(Pwsc ] [已完结]如何用PDOS分析能级的分轨道 (2/1890) 骑英奔腾 2013-09-16 2013-09-16 13:07:05 by souledge
[QE(Pwsc ] [已完结]求助：pwscf计算中如何建立结构模型 (6/1718) liusj0228 2013-07-01 2013-09-14 05:40:55 by 卡崔娜
[QE(Pwsc ] [已完结]编译出现错误，请各位大神指教 (8/1926) damao4361556 2013-05-03 2013-09-12 07:06:21 by kobe6777
[QE(Pwsc ] [已完结]计算立方相弹性常数C11与C12相差太小是怎么回事呢？ (0/631) lsdwrk 2013-09-11 2013-09-11 18:35:43 by lsdwrk
[QE(Pwsc ] [已完结]怎么用PWscf作出差分电荷密度图和Electron localization function（ELF） (0/955) 骑英奔腾 2013-09-09 2013-09-09 22:38:33 by 骑英奔腾
[QE(Pwsc ] [已完结][关贴]锯齿石墨烯纳米带计算没有磁性？？ (2/535) 子虚乌有5388 2013-09-09 2013-09-09 16:22:59 by 子虚乌有5388
[QE(Pwsc ] [已完结]请教判断原子之间成键的方法 (6/2041) HSE06 2013-09-06 2013-09-08 12:15:41 by gemucai
[QE(Pwsc ] 复旦大学quantum espresso培训及其它    ( 1 2 3 4 ) (33/5675) HSE06 2013-07-10 2013-09-04 09:57:30 by hanyanli0475
[QE(Pwsc ] 弹性计算有福了 (3/1817) beyondstar 2013-06-20 2013-08-26 13:11:00 by mailoliver
[QE(Pwsc ] [已完结]电声耦合得到的elph. 0.0000 0.0000 0.0000 类似文件的问题    ( 1 2 ) (12/2448) Local_Spin 2013-08-20 2013-08-25 21:47:56 by Local_Spin
[QE(Pwsc ] [已完结]关于热导率模拟的问题 (7/1822) 灿烂的幸福 2013-08-07 2013-08-25 17:02:04 by 灿烂的幸福
[QE(Pwsc ] [已完结]关于pwscf的ibrav=0和不为0时的问题    ( 1 2 ) (12/2760) 刘仕晨 2013-06-12 2013-08-25 14:15:49 by 刘仕晨
[QE(Pwsc ] [已完结]菜鸟求助 (0/251) c_henl_ei 2013-08-22 2013-08-22 12:57:14 by c_henl_ei
[QE(Pwsc ] [已完结]问phonon at Gamma pint, question (3/483) provels 2013-08-16 2013-08-19 18:41:37 by liqizuiyang
[QE(Pwsc ] [已完结]用NEB算反应的过渡态，得到的结果是没有势垒，正常吗？ (4/1355) voleyes 2013-08-15 2013-08-19 18:28:06 by gemucai
[QE(Pwsc ] [已完结]error when running pw.x (7/1672) provels 2013-08-16 2013-08-17 09:17:50 by liqizuiyang
[QE(Pwsc ] 如何在上海超算上提交QE任务 (3/1262) 370108316 2013-08-12 2013-08-12 18:20:46 by xyzzz986
[QE(Pwsc ] [已完结]能帶計算遇到問題 (4/676) d98222003 2013-08-09 2013-08-09 17:00:27 by liqizuiyang
[QE(Pwsc ] [已完结]QE 计算electron phonon coupling报错求助。。。。 (1/1649) 以诚相待 2013-07-11 2013-08-08 10:39:17 by gemucai
[QE(Pwsc ] [已完结]PWscf终端运行报错，菜鸟求助 (4/1583) hustzym 2013-07-26 2013-07-29 21:47:55 by gswylq
[QE(Pwsc ] [已完结]PWSCF自洽计算加K点如何读取优化的结构 (1/1949) gswylq 2013-07-27 2013-07-27 17:58:57 by gswylq
[QE(Pwsc ] [已完结]如何让Pwscf找出全部对称性 (9/4648) pariah 2012-05-22 2013-07-27 14:57:38 by gswylq
[QE(Pwsc ] [已完结]关于DFT+U (2/1619) huazhorg 2013-07-24 2013-07-24 19:49:43 by huazhorg
[QE(Pwsc ] [已完结]xcrysden安装求助！ (4/1221) stonezhoujun 2012-09-05 2013-07-24 16:21:25 by 卡崔娜
[QE(Pwsc ] [已完结]求助啊。刚买的计算机求大神给个测试 时间长点的例子。 (6/749) Pinkman 2013-07-18 2013-07-19 10:09:48 by Pinkman
[QE(Pwsc ] [已完结]Pwscf 固定原子（表面体系）算声子谱 (4/1622) alasq 2013-07-05 2013-07-15 21:42:06 by alasq
[QE(Pwsc ] 【求助】晶体结构优化，计算出问题，请大家帮忙！ (7/2809) didi5158 2010-06-13 2013-07-11 07:04:24 by liusj0228
[QE(Pwsc ] [已完结]掺杂间隙原子遇到的问题 (4/1904) hanyanli0475 2011-12-22 2013-07-08 17:49:32 by tsglss
[QE(Pwsc ] 【求助】PWSCF输出的projwfc文件中，哪些文件是dxy、dxz、dyz轨道？    ( 1 2 ) (10/2708) identation 2010-05-06 2013-07-05 23:48:48 by lsdwrk
[QE(Pwsc ] [已完结]Ag体内做vc-relax出错，不知怎样改参数？ (8/1972) 司马星空 2013-07-01 2013-07-05 10:32:54 by valenhou001
[QE(Pwsc ] [已完结]在pwscf中，如何给表面吸附体系加电场 (1/1201) voleyes 2013-04-17 2013-07-04 15:26:09 by voleyes
[QE(Pwsc ] 【求助】profwfc计算报错    ( 1 2 ) (12/1971) enola 2010-10-13 2013-06-28 05:45:32 by enola
[QE(Pwsc ] [已完结]能带k点间距问题    ( 1 2 ) (15/2593) 子虚乌有5388 2013-06-26 2013-06-27 15:41:15 by 子虚乌有5388
[QE(Pwsc ] [已完结]计算声子时结果出现Error (1/1544) ling0ling 2013-06-23 2013-06-24 10:20:08 by DFPT
[QE(Pwsc ] [已完结]pwscf算出来的态密度作图，是不是费米能级不在0点，是否需要调整？ (4/2175) voleyes 2013-06-18 2013-06-24 09:20:04 by gemucai
[QE(Pwsc ] [已完结]请问， 如何得到a2f(w) 图？ (9/2000) gloomy2004 2012-02-05 2013-06-21 11:04:01 by weiyongkai
[QE(Pwsc ] [已完结]ubuntu12.04下，装espresso-5.0.1.时，出问题了。 (9/1638) hanyanli0475 2012-10-18 2013-06-20 09:32:56 by xiaohang07
[QE(Pwsc ] [已完结]几何优化计算中 nstep 设定失效，是个Bug？ (0/503) xiaohang07 2013-06-19 2013-06-19 21:48:23 by xiaohang07
[QE(Pwsc ] 【求助】结构优化后，stress仍然很大，如何解决？ (7/1758) didi5158 2010-09-20 2013-06-19 18:27:15 by xiaohang07
[QE(Pwsc ] [已完结]对称操作个数 不一样 (1/509) amynliou 2013-06-19 2013-06-19 10:22:58 by 花无刺
[QE(Pwsc ] [已完结]QE(Pwscf) 非共线磁性计算 (0/1472) 杨寻 2013-06-15 2013-06-15 10:45:07 by 杨寻
[QE(Pwsc ] [已完结]Lowdin population analysis如何使用 (0/681) 骑英奔腾 2013-06-14 2013-06-14 23:49:06 by 骑英奔腾
[QE(Pwsc ] [已完结]求助QE软件中cp.x在哪？ (2/505) 长风_破浪 2013-06-13 2013-06-13 20:31:44 by 长风_破浪
[QE(Pwsc ] [已完结]QE中有人做cpmd没？怎么pwgui中有pw.x，但没有cp.x，哪儿可以找到啊？ (0/293) 长风_破浪 2013-06-13 2013-06-13 17:30:21 by 长风_破浪
[QE(Pwsc ] [已完结]用quantum espresso 软件来计算染料分子吸附在cluster 表面后的光谱性能    ( 1 2 ) (11/2422) yanglina062 2012-05-17 2013-06-04 16:19:11 by yanglina062
[QE(Pwsc ] [已完结]求助，谢谢帮忙！ (0/203) 嬉皮nine 2013-06-04 2013-06-04 15:46:04 by 嬉皮nine
[QE(Pwsc ] [已完结]初学PWscf求问cannot start from pw.x data file using Gamma-point tricks (7/1983) jiewei 2013-05-30 2013-06-03 09:33:06 by jiewei
[QE(Pwsc ] [已完结]PWscf计算Au13团簇吸附时出现错误 (1/1029) 学员lT78CN 2013-05-10 2013-06-02 09:30:47 by 卡崔娜
[QE(Pwsc ] [已完结]pwscf计算光学性质 (1/861) hanyanli0475 2012-02-09 2013-06-02 06:53:39 by 卡崔娜
[QE(Pwsc ] [已完结]请问pwscf的ev.x模块怎么用？特别是对于hex体系 谢谢！ (1/541) 嬉皮nine 2013-05-24 2013-05-28 09:18:11 by gemucai
[QE(Pwsc ] [已完结]K-point的选择问题 (8/2440) 111hzs 2013-05-25 2013-05-27 15:54:55 by 111hzs
[QE(Pwsc ] [已完结]pw计算能带图    ( 1 2 ) (11/1558) newton3915 2013-05-20 2013-05-25 10:53:36 by weiyonkai
[QE(Pwsc ] [已完结]求几个用PWscf计算弹性常数的脚本 (3/827) 王金荣1987 2013-04-24 2013-05-25 08:01:21 by gswylq
[QE(Pwsc ] [已完结]已知动力学矩阵求声子振动频率 (0/884) gswylq 2013-05-23 2013-05-23 19:51:48 by gswylq
[QE(Pwsc ] [已完结]用vc-relax进行迟豫计算原子受力达不到收敛阈值 (6/2131) 111hzs 2013-05-21 2013-05-23 10:43:15 by 111hzs
[QE(Pwsc ] [已完结]用ph.x声子计算中不收敛怎么办？ (2/2674) vallen 2013-05-19 2013-05-20 12:03:21 by DFPT
[QE(Pwsc ] [已完结]QE计算在某一压强下的晶体参数要比相同条件下的VASP小的很多，是怎么回事呢？ (9/2389) weiyongkai 2013-05-10 2013-05-14 16:54:22 by weiyongkai
[QE(Pwsc ] 【求助】大家计算的时候是如何选赝势的呢？ (5/1419) 改王之王 2011-04-08 2013-05-14 13:53:02 by weiyongkai
[QE(Pwsc ] [已完结]建模纳米线结构不知道对不对？ (2/442) hanyanli0475 2012-06-25 2013-05-13 12:23:38 by tsglss
[QE(Pwsc ] [已完结]为什么用QHA计算完的声子态密度和声子色散曲线不一样？ (7/2198) 改王之王 2011-11-20 2013-05-07 21:47:20 by weiyongkai
[QE(Pwsc ] [已完结]求助pwscf高手，改变k点之后声子谱出现很大虚频    ( 1 2 ) (10/3024) 死神冥舞 2013-01-15 2013-05-07 20:37:08 by weiyongkai
[QE(Pwsc ] [已完结]电声耦合常数在什么范围内算弱耦合、中等耦合、强耦合？ (1/1778) Local_Spin 2013-04-30 2013-05-01 10:57:01 by tianyaba
[QE(Pwsc ] 在pwscf中怎么查看自旋磁矩和轨道磁矩？ (2/817) nandagulou 2013-04-30 2013-04-30 22:13:37 by gaoyb18
[QE(Pwsc ] [已完结]求助pwscf计算LDA+U，LDA+SO，LDA+U+SO，LSDA+U，LSDA+U，LSDA+U+SO的设置 (0/686) nandagulou 2013-04-29 2013-04-29 23:13:01 by nandagulou
[QE(Pwsc ] [已完结]刚接触QE。做了石墨烯的能带和态密度，不是是否正确，求各位鉴定下    ( 1 2 ) (19/2095) 异域神迹 2013-04-17 2013-04-24 16:23:04 by gemucai
[QE(Pwsc ] [已完结]Pwscf编译出错 (4/1294) mika 2013-03-08 2013-04-23 09:09:33 by niuli
[QE(Pwsc ] [已完结]如何用PWSCF计算弹性常数啊？ (7/1837) 王金荣1987 2012-12-03 2013-04-23 06:50:59 by 王金荣1987
[QE(Pwsc ] [已完结]关于石墨烯能带图疑问。 (7/3022) 异域神迹 2013-04-19 2013-04-22 13:41:07 by DFPT
[QE(Pwsc ] [已完结]形成能计算问题 (4/1193) hanyanli0475 2013-04-15 2013-04-18 16:32:46 by hanyanli0475
[QE(Pwsc ] [已完结]石墨烯掺杂问题    ( 1 2 ) (12/2141) hanyanli0475 2012-12-14 2013-04-18 12:08:54 by chenkunkun
[QE(Pwsc ] [已完结]PWSCF使用MS中原子位置坐标的问题 (2/1106) gracerongr 2013-04-16 2013-04-16 12:55:59 by gracerongr
[QE(Pwsc ] [已完结]求助 关于QE 的plotrho.x program (9/911) yr861109 2013-04-11 2013-04-14 20:55:30 by yr861109
[QE(Pwsc ] [已完结]在哪个文件里可以找到费米能级能量 (0/1536) 骑英奔腾 2013-04-12 2013-04-12 20:52:59 by 骑英奔腾
[QE(Pwsc ] [已完结]关于计算体系不同性质时的收敛性测试 (7/1452) 骑英奔腾 2013-04-10 2013-04-12 15:59:00 by lingzhi901
[QE(Pwsc ] [已完结]example里面的些许疑问 (5/692) 骑英奔腾 2012-12-18 2013-04-12 13:23:06 by hbwang7717
[QE(Pwsc ] [已完结]再次求助！关于石墨稀态密度计算出来如何作图问题。 (4/789) 异域神迹 2013-04-10 2013-04-11 10:54:15 by 异域神迹
[QE(Pwsc ] [已完结]求助，我已经建出graphene.bands.ps文件，我应该怎么看绘出的图啊？    ( 1 2 ) (10/1099) 异域神迹 2013-04-09 2013-04-10 15:06:35 by 异域神迹
[QE(Pwsc ] [已完结]求助Zn, S 的赝势 (5/1299) gracerongr 2013-04-06 2013-04-08 21:52:15 by gracerongr
[QE(Pwsc ] [已完结]pwscf为什么要用ev.x进行物态拟合？ (6/1300) Sectumsempra 2011-12-04 2013-04-08 08:40:38 by DFPT
[QE(Pwsc ] 【求助】求处关于strain energy的问题 (3/728) zhuguomin1 2010-09-03 2013-04-01 19:29:50 by Local_Spin
[QE(Pwsc ] [已完结]紧急求助：运行pwscf出现对称性操作警告    ( 1 2 3 4 5 ) (43/2196) cj4566 2012-09-24 2013-03-30 18:37:44 by 刘仕晨
[QE(Pwsc ] [专家] 【已解决】【求助】为何PWscf不能得到类似于CASTEP那样的收敛测试曲线呢？ (14/2526) souledge 2011-01-02 2013-03-29 13:33:19 by tsglss
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