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[热点] 339求调剂 hanwudada 2026-04-15 刚刚
[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 ) (43/2365) 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？ (14/2728) souledge 2011-01-02 2013-03-29 13:33:19 by tsglss
[QE(Pwsc ] [已完结]Problem - nscf - c_bands: eigenvalues not converged    ( 1 2 3 ) (20/6520) xiaoqiu007 2013-03-13 2013-03-27 15:41:38 by 刘仕晨
[QE(Pwsc ] [已完结]pwscf 中关于neb的输入文件 (1/649) tianjiahe 2013-03-26 2013-03-26 13:03:45 by tianjiahe
[QE(Pwsc ] [已完结]原子磁矩的计算问题    ( 1 2 ) (11/3456) lbbz323 2011-12-07 2013-03-21 09:05:40 by 刘仕晨
[QE(Pwsc ] [已完结]ph.x计算后生成的*.dyn1 *.dyn2..内容. (1/1052) amynliou 2013-03-20 2013-03-21 08:45:49 by amynliou
[QE(Pwsc ] [已完结]怎么计算d带中心啊？ (0/2717) voleyes 2013-03-20 2013-03-20 19:02:58 by voleyes
[QE(Pwsc ] [已完结]contributions from every atom into the band structure (0/288) newton3915 2013-03-18 2013-03-18 21:45:04 by newton3915
[QE(Pwsc ] [已完结]pwscf教程 (4/1880) 笑`笑 2013-03-14 2013-03-17 10:21:19 by 笑`笑
[QE(Pwsc ] [已完结]pwscf运算过程中遇到的CRASH，求解决 (9/1682) 骑英奔腾 2013-03-13 2013-03-15 10:30:42 by gemucai
[QE(Pwsc ] [已完结]编译pwscf提示找不到F77的库    ( 1 2 ) (10/1493) 刘仕晨 2013-03-13 2013-03-13 18:11:19 by 刘仕晨
[QE(Pwsc ] [已完结]quantum espresso并行运行 (0/3804) mika 2013-03-10 2013-03-10 00:22:12 by mika
[QE(Pwsc ] [已完结]在MS中画的二茂铁分子如何将其导入ATK中？ (0/230) sp-semon 2013-03-08 2013-03-08 13:34:08 by sp-semon
[QE(Pwsc ] [已完结]怎么利用PP.X得到电荷密度cube文件以用来做bader分析? (1/522) vallen 2013-03-05 2013-03-07 00:35:55 by vallen
[QE(Pwsc ] [已完结]寻找一个帖子：参照VASP赝势信息生成pwscf PAW赝势的帖子！    ( 1 2 ) (10/2094) gongjijun 2013-03-02 2013-03-05 19:31:48 by gongjijun
[QE(Pwsc ] [已完结]跪求，泣求，吐血求高人指点：PWscf在计算六角结构时怎么设置基矢坐标和原子位置？ (3/1236) 王金荣1987 2013-02-27 2013-03-03 18:51:11 by huazhorg
[QE(Pwsc ] [已完结]差分电荷密度图的分析，这个图对吗？    ( 1 2 ) (11/5499) hanyanli0475 2013-02-02 2013-02-28 11:00:15 by hanyanli0475
[QE(Pwsc ] [已完结]画PDOS用到的费米能级 (0/1110) 骑英奔腾 2013-02-27 2013-02-27 13:34:13 by 骑英奔腾
[QE(Pwsc ] [已完结]金属表面氧气吸附体系，怎么设置自旋极化？ (3/1682) vallen 2013-02-23 2013-02-25 19:15:31 by huazhorg
[QE(Pwsc ] [已完结]pwscf中赝势的选择以及截断能 (2/2975) vallen 2013-02-20 2013-02-21 10:20:38 by yuccpp
[QE(Pwsc ] [已完结]求助如何得到Raman 二阶散射谱？ (1/796) gloomy2004 2013-02-13 2013-02-14 03:15:44 by tangosnow
[QE(Pwsc ] 相比较其他，QE冷清很多，有点不可思议。 (4/1205) amynliou 2012-12-20 2013-02-08 03:35:35 by tangosnow
[QE(Pwsc ] [已完结]请教，关于通过PWSCF用wannier90计算介电极化和hopping integral的方法 (8/2112) identation 2011-12-25 2013-02-07 11:12:12 by iamikaruk
[QE(Pwsc ] [已完结]pwscf输入文件中怎么对 (晶体表面+真空层) 模型进行描述? (2/675) vallen 2013-02-06 2013-02-06 09:36:07 by vallen
[QE(Pwsc ] [已完结]纳米线的能带的高能量部分不正确 (8/1707) szdtzjz 2012-07-01 2013-02-01 16:56:55 by lfhuang
[QE(Pwsc ] [已完结]小白问题： DFT+U， GGA+U 是怎么回事    ( 1 2 3 ) (22/3820) minmin_0082003 2012-05-17 2013-01-30 11:29:15 by hanyanli0475
[QE(Pwsc ] [已完结]从哪里可以看出PWscf的赝势是LDA还是GGA? (1/1712) amynliou 2013-01-25 2013-01-25 10:27:05 by huazhorg
[QE(Pwsc ] [已完结]pwscf和vasp处理spin orbit coupling是一样的么？    ( 1 2 ) (18/3206) xrhinoceros 2012-05-04 2013-01-23 05:24:30 by ljzhou86
[QE(Pwsc ] [已完结]input和output中的k点数目不一致 (4/865) citrine 2013-01-18 2013-01-18 21:38:14 by goldenfisher
[QE(Pwsc ] 关于pwscf测试各参数收敛的交流 (5/1791) 死神冥舞 2013-01-18 2013-01-18 14:13:56 by 假大空
[QE(Pwsc ] [已完结]vc-relax 优化rutile TiO2结构问题 (1/818) leoaqu 2013-01-12 2013-01-13 15:03:17 by souledge
[QE(Pwsc ] [已完结]求助：pwscf中生成赝势的例子中，给出的信息看不懂，请各位大侠指教呀！ (2/489) gongjijun 2012-12-25 2012-12-27 20:53:57 by gongjijun
[QE(Pwsc ] [已完结]QE计算化学位移时一些参数 (7/988) yxfwelldone 2012-11-21 2012-12-25 13:54:07 by yxfwelldone
[QE(Pwsc ] [已完结]关于neb输出文件的疑问 (0/808) 骑英奔腾 2012-12-25 2012-12-25 10:30:01 by 骑英奔腾
[QE(Pwsc ] [已完结]关于projfwc.x 输出文件的疑问 (4/658) 骑英奔腾 2012-12-20 2012-12-25 09:17:12 by 骑英奔腾
[QE(Pwsc ] [已完结]example05里面的些许疑问 (0/374) 骑英奔腾 2012-12-24 2012-12-24 22:42:04 by 骑英奔腾
[QE(Pwsc ] [已完结]求输入文件说明 (0/754) 骑英奔腾 2012-12-21 2012-12-21 16:16:45 by 骑英奔腾
[QE(Pwsc ] 谁能普及一下PWscf计算。 (0/582) amynliou 2012-12-21 2012-12-21 14:00:53 by amynliou
[QE(Pwsc ] [已完结]ATOMIC_SPECIES (5/840) meng303 2012-12-18 2012-12-19 23:33:42 by souledge
[QE(Pwsc ] [已完结]表面计算，有没有人解释一下这个是什么情况 (5/1091) jerryeast 2012-12-18 2012-12-19 08:15:17 by gemucai
[QE(Pwsc ] [已完结]pwscf是如何计算debye温度的 (7/2293) dhc198611 2012-12-07 2012-12-13 09:29:26 by dhc198611
[QE(Pwsc ] [已完结]关于qe里example01的疑问 (4/977) 骑英奔腾 2012-12-06 2012-12-11 09:45:12 by gemucai
[QE(Pwsc ] [已完结]关于pwscf与ms的结合使用 (0/661) 骑英奔腾 2012-12-11 2012-12-11 09:06:06 by 骑英奔腾
[QE(Pwsc ] [已完结]初学QE，建模问题 (4/929) jerryeast 2012-12-07 2012-12-08 15:37:29 by hanyanli0475
[QE(Pwsc ] [已完结]PWscf计算homo lumo问题， (5/1215) 渭水飞熊 2012-12-07 2012-12-08 12:21:45 by 渭水飞熊
[QE(Pwsc ] 分享一下，碰到scf计算不收敛 (4/1726) gemucai 2012-11-29 2012-11-29 19:52:42 by gemucai
[QE(Pwsc ] [已完结]建模 面心正交晶格 体心四方晶格 (6/2408) hanyanli0475 2012-01-06 2012-11-27 06:54:18 by 飞扬hunter
[QE(Pwsc ] ESPRESSO4.3.1 install problem (11/3324) yxcai 2011-06-11 2012-11-26 10:58:37 by ufo991
[QE(Pwsc ] [已完结]请教：PWscf编译后运行example01 出错，出现ERROR IN：iotk_scan_end 应该怎么解决？ (5/1799) gongjijun 2012-11-20 2012-11-22 13:19:09 by gongjijun
[QE(Pwsc ] 算graphene能带，很乱看不懂 (7/2284) volcano93 2012-07-19 2012-11-21 13:58:55 by hanyanli0475
[QE(Pwsc ] PAW赝势的ecutrho应该是ecutwfc的多少倍？ (9/2130) gemucai 2012-11-16 2012-11-20 10:28:21 by souledge
[QE(Pwsc ] 【求助】ph.x计算振动频率的问题    ( 1 2 ) (评阅+1) (15/3008) huazhorg 2010-05-31 2012-11-19 21:47:40 by weiyongkai
[QE(Pwsc ] [已完结]用pwscf计算锂的声子色散谱    ( 1 2 ) (11/2290) 沐浴晨光_7月 2012-08-11 2012-11-19 17:50:54 by fyuewen
[QE(Pwsc ] [已完结]用Quantum Espresso计算态密度 (0/1411) lpc_zard 2012-11-19 2012-11-19 15:26:57 by lpc_zard
[QE(Pwsc ] [已完结]关于single particle state和DOS图 (6/675) cj4566 2012-08-23 2012-11-17 06:23:03 by cj4566
[QE(Pwsc ] [已完结][关贴]求助QE完整的安装？及如何计算超导临界转变温度？    ( 1 2 ) (13/2112) weiyongkai 2012-11-14 2012-11-17 01:21:42 by tangosnow
[QE(Pwsc ] [已完结]求钨的赝式文件。。。 (1/662) qyfzzi 2012-11-10 2012-11-10 17:54:19 by souledge
[QE(Pwsc ] [已完结]输出文件出现二进制代码 (4/739) freewain 2012-11-06 2012-11-06 10:41:32 by freewain
[QE(Pwsc ] [已完结]想学习pwscf, 请教一下各位大侠应该从何学起？    ( 1 2 ) (12/1067) gongjijun 2012-10-26 2012-11-05 09:35:55 by finalshake
[QE(Pwsc ] [已完结]pwscf中的分子动力学出错 (0/938) wanglei200 2012-10-31 2012-10-31 21:36:24 by wanglei200
[QE(Pwsc ] [专家] [已完结]TDDFPT，用团簇呢？还是周期结构呢？    ( 1 2 ) (13/2719) souledge 2011-05-13 2012-10-30 18:36:37 by lihb734
[QE(Pwsc ] [已完结]安装espresso5.0时的错误？？？    ( 1 2 ) (11/1338) hanyanli0475 2012-06-11 2012-10-26 11:35:20 by hanyanli0475
[QE(Pwsc ] [已完结]请教如何从PDOS得到DOS？ (4/1533) cj4566 2012-10-24 2012-10-24 13:26:22 by cj4566
[QE(Pwsc ] [已完结]vc-relax出错 (8/2929) ridge8888 2012-10-12 2012-10-23 09:12:17 by hanyanli0475
[QE(Pwsc ] [已完结]QE中的能带图 (3/2358) 729267452lgl 2012-10-15 2012-10-16 19:29:52 by souledge
[QE(Pwsc ] [已完结]关于电荷密度分矢量设置问题    ( 1 2 3 ) (20/2150) hanyanli0475 2012-05-23 2012-10-16 15:39:34 by fjfuzhou
[QE(Pwsc ] [已完结]弱问QE计算出来的实空间的force constants，怎样读取？ (3/660) ivyjj 2012-10-03 2012-10-15 22:31:09 by ivyjj
[QE(Pwsc ] 【求助】Pwscf计算结果与castep的比较 (6/1282) B.C.Wang 2010-05-27 2012-10-15 17:13:05 by dumissyou
[QE(Pwsc ] 【求助】PWSCF 是否需要自己写程序 (6/1454) sss3012 2010-09-08 2012-10-15 17:03:22 by dumissyou
[QE(Pwsc ] [已完结]声子计算出错 (2/784) yanglina062 2012-10-11 2012-10-15 13:29:25 by souledge
[QE(Pwsc ] 表面吸附一些问题（请教贴） (10/1181) 阿猫158 2012-10-13 2012-10-15 09:59:16 by 阿猫158
[QE(Pwsc ] [已完结]求助pwscf中tools/pwi2xsf.sh 的用法 谢谢 (6/1533) meyhf 2012-10-06 2012-10-11 10:31:46 by meyhf
[QE(Pwsc ] 【求助】请教PWSCF晶体建模和自洽计算，不收敛    ( 1 2 3 ) (21/4467) identation 2010-04-07 2012-10-10 20:14:53 by xlblank
[QE(Pwsc ] [已完结]安装yambo-3.2.5时遇到了问题，请求帮助 谢谢 (9/1605) meyhf 2012-10-08 2012-10-10 10:03:33 by meyhf
[QE(Pwsc ] k-point resolved band structure里的resolved是分辨率的意思？ (11/1402) fyuewen 2012-08-23 2012-10-06 16:02:15 by ___北极王子
[QE(Pwsc ] vc-relax后，最后一步的CELL_PARAMETERS(alat )的位置。 (7/1703) ridge8888 2012-07-05 2012-10-02 21:36:34 by gaojin06
[QE(Pwsc ] [已完结]求专家解惑：pwscf并行计算cpu分配问题 (3/1070) cj4566 2012-09-10 2012-09-29 14:02:32 by digghost
[QE(Pwsc ] [已完结]pwscf中average.x的使用 (0/1613) cj4566 2012-09-29 2012-09-29 13:38:22 by cj4566
[QE(Pwsc ] [已完结]关于表面模型中间层的DOS计算 (0/286) cj4566 2012-09-29 2012-09-29 13:18:16 by cj4566
[QE(Pwsc ] [已完结]QE中PBE0怎么使用 (1/1201) handsome_yj 2012-09-27 2012-09-27 19:29:15 by goldenfisher
[QE(Pwsc ] 【求助】如何用PWscf计算Local Band Structure! (4/876) 学员CkImlJ 2011-01-27 2012-09-27 11:49:09 by joshie
[QE(Pwsc ] [已完结]pwscf 对于反铁磁性物质参数设置？ (2/917) ling0ling 2011-11-13 2012-09-27 11:31:57 by joshie
[QE(Pwsc ] [已完结]magnetization 是什么 (3/902) meng303 2011-12-06 2012-09-27 11:26:10 by joshie
[QE(Pwsc ] graphene中对称性 (0/482) joshie 2012-09-27 2012-09-27 11:01:44 by joshie
[QE(Pwsc ] [已完结]怎么计算和分析电荷转移量    ( 1 2 ) (11/5859) frank_zhan 2012-07-18 2012-09-27 07:25:38 by joshie
[QE(Pwsc ] [已完结]怎样得到HOMO和LUMO轨道，并把它显示出来？    ( 1 2 ) (13/2339) frank_zhan 2012-07-24 2012-09-27 07:11:45 by joshie
[QE(Pwsc ] [已完结]请问QE如何加不同方向的压力 (2/858) oxox6085 2012-09-06 2012-09-25 20:07:19 by gemucai
[QE(Pwsc ] [已完结]请问这个电子云图是什么软件显示的 (6/2173) handsome_yj 2012-09-19 2012-09-21 16:55:34 by huazhorg
[QE(Pwsc ] [已完结]介电常数张量的相关概念 (0/2540) tangosnow 2012-09-19 2012-09-19 03:20:19 by tangosnow
[QE(Pwsc ] 现在下载QE（Pwscf）需要注册，一般几天会收到回复阿 (3/839) meyhf 2012-09-13 2012-09-13 14:25:34 by meyhf
[QE(Pwsc ] [已完结]求助 (1/332) 常乐12 2012-09-06 2012-09-11 11:07:15 by cj4566
[QE(Pwsc ] 【求助】Bi的超软赝势产生 (10/2084) identation 2010-12-14 2012-09-08 09:02:46 by souledge
[QE(Pwsc ] [已完结]氧化锌吸附染料的pwscf计算    ( 1 2 ) (16/2092) cj4566 2012-07-13 2012-09-06 14:13:10 by yanglina062
[QE(Pwsc ] [已完结]relax优化的时候force震荡该怎么办啊 (5/904) cj4566 2012-07-26 2012-09-05 15:02:08 by yanglina062
[QE(Pwsc ] [已完结]pwscf 安装测试出问题。。求救 (2/757) 风萧萧栖 2012-08-31 2012-09-05 09:49:56 by 风萧萧栖
[QE(Pwsc ] [已完结]使用pwscf时候 出现 segmentation fault ( core dumped) (1/571) topten-gg 2012-08-29 2012-09-04 16:26:57 by souledge
[QE(Pwsc ] [已完结]PWGUI打不开自带的例子 (1/428) cj4566 2012-01-11 2012-09-04 12:02:47 by zhyf1986
[QE(Pwsc ] [已完结]pwscf 5.0版本对于计算分子轨道有了新要求了吗 (4/574) topten-gg 2012-08-30 2012-09-02 13:30:24 by cj4566
[QE(Pwsc ] 用ICC还是GCC编译？ (3/1223) ridge8888 2012-08-23 2012-08-31 21:30:14 by ridge8888
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