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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] 2026年8月25日国自然放榜前突然收到列入评审专家邮件，有关系吗？ 木水思豆 2026-08-27 刚刚
[QE(Pwsc ] [已完结]求助计算 电声耦合 出错，不能正常运行 (6/2273) qdc19800214 2016-03-23 2016-06-18 13:18:25 by andy101199
[QE(Pwsc ] [已完结]DFT(不限QE或VASP)+BoltzTraP计算电导率时，如何评价因带隙不准而产生的误差？    ( 1 2 ) (11/3516) Ireson 2016-02-10 2016-06-17 14:37:45 by huaerkl
[QE(Pwsc ] [已完结]双层石墨烯的态密度    ( 1 2 ) (12/2677) newton3915 2013-03-19 2016-06-17 12:03:46 by museld
[QE(Pwsc ] [已完结]集群安装QE出现错误，请各位虫友帮忙，谢谢 (1/814) andy101199 2016-06-13 2016-06-14 15:00:02 by liqizuiyang
[QE(Pwsc ] [已完结]pwscf收敛速度，参数调节与赝势    ( 1 2 ) (19/5136) c_chi 2014-05-29 2016-06-13 18:37:02 by applezju
[QE(Pwsc ] [已完结]pwscf 自洽计算，电子步难收敛的问题    ( 1 2 ) (12/5324) chinagoodnes 2014-06-09 2016-06-13 18:35:16 by applezju
[QE(Pwsc ] [已完结]qe计算差分电荷密度 (1/1506) dengwan1993 2016-05-15 2016-06-10 14:46:29 by XIHA女王1990
[QE(Pwsc ] Virtual NanoLab作为QuantumEspresso和FHI-aim程序的图形操作界面的视频教程    ( 1 2 ) (12/5970) valenhou001 2016-05-05 2016-06-08 23:22:17 by applezju
[QE(Pwsc ] [已完结]shell脚本问题 (7/2591) 新丰客 2016-05-08 2016-05-23 14:01:26 by 新丰客
[QE(Pwsc ] pwscf的band structure计算例子问题 (8/2310) lorna639 2016-03-03 2016-05-21 08:23:31 by 无名_303
[QE(Pwsc ] [已完结]利用pwscf如何计算双层MoS2掺杂后Fe的局域磁矩？ (0/627) 学员NcwURC 2016-05-17 2016-05-17 15:26:21 by 江蝈蝈
[QE(Pwsc ] qe计算光吸收系数 (2/855) dengwan1993 2016-05-16 2016-05-17 01:02:58 by cat陈1515
[QE(Pwsc ] [已完结]qe中bands.x的输入文件    ( 1 2 ) (10/2810) 新丰客 2016-03-30 2016-05-11 23:10:48 by 新丰客
[QE(Pwsc ] [已完结]fcc格子，执行q2r.x时出错，提示，q not allowed (7/2318) xiaoqiu007 2011-05-01 2016-05-10 07:33:43 by léon_WANG
[QE(Pwsc ] 【求助】******CRASH: from init：error # 1 q not allowed******* (1/765) fzuvivi 2011-02-28 2016-05-10 07:32:43 by léon_WANG
[QE(Pwsc ] [已完结]用espresso计算硫化钨的能带结构，无法有效设置k路径 (0/543) kndtmsl 2016-05-06 2016-05-06 08:48:43 by kndtmsl
[QE(Pwsc ] 请教 QE5.4.0版linux cluster安装过程？ (0/784) 172292350 2016-04-30 2016-04-30 14:32:37 by 172292350
[QE(Pwsc ] [已完结][关贴]300金币求一套pw声子计算和画图资料 (5/1212) qdc19800214 2016-04-26 2016-04-28 08:04:47 by qdc19800214
[QE(Pwsc ] [已完结]TO/LO分裂，本征矢 (0/1002) léon_WANG 2016-04-25 2016-04-25 16:19:07 by léon_WANG
[QE(Pwsc ] [已完结]QE计算MgB2的声子谱，声子的软化现象 (7/3104) 菲顶顶 2016-04-16 2016-04-22 10:00:22 by 菲顶顶
[QE(Pwsc ] [已完结]用pwscf将晶胞进行opt-scf-nscf-bands计算后， (2/1107) fulingling 2016-04-18 2016-04-19 17:26:45 by fulingling
[QE(Pwsc ] 【求助】结构优化出现的错误 (9/2373) mermaid1128 2010-07-14 2016-04-18 15:37:11 by qdc19800214
[QE(Pwsc ] [已完结]求QE教程 (0/1522) 华以有为 2016-04-13 2016-04-13 11:50:05 by 华以有为
[QE(Pwsc ] [已完结]有没有人做一个详细的QE安装及应用教程啊？初学者折腾了好久，没整明白 (1/2176) jasonjay 2016-04-08 2016-04-11 11:00:27 by 张玲海
[QE(Pwsc ] [已完结]能带图间断高对称k点取值问题 (5/2025) 新丰客 2016-03-31 2016-04-10 23:09:44 by 王瑶
[QE(Pwsc ] PWSCF 具体实例 详细解答各种问题    ( 1 2 3 ) (评阅+5) (23/5720) lu_wei07 2013-03-04 2016-04-10 08:07:29 by 王瑶
[QE(Pwsc ] [已完结]phonon计算LO-TO splitting (0/1997) liam3935 2016-04-08 2016-04-08 06:36:23 by liam3935
[QE(Pwsc ] 【求助】求助pwscf一些参数的物理意义和设定经验 (13/3633) wdlmm1214 2010-12-10 2016-03-31 18:09:58 by 菲顶顶
[QE(Pwsc ] 错误分析 (2/862) 吉光片羽123 2014-09-15 2016-03-27 05:53:42 by 吉光片羽123
[QE(Pwsc ] [已完结]ibrav=0找不到全部对称性    ( 1 2 ) (15/4298) qingeraaa 2014-11-21 2016-03-25 20:43:14 by qingeraaa
[QE(Pwsc ] [已完结][关贴]pwscf计算超导温度Tc时最后一步时出现错误 (1/1007) qdc19800214 2016-03-24 2016-03-24 14:25:44 by qdc19800214
[QE(Pwsc ] [已完结][关贴]forrtl: severe (24): end-of-file during read, unit 5, file stdin (1/5481) qdc19800214 2016-03-23 2016-03-24 14:25:21 by qdc19800214
[QE(Pwsc ] pwscf计算化合物光子频率为负值 (0/326) lorna639 2016-03-24 2016-03-24 07:30:05 by lorna639
[QE(Pwsc ] [已完结]pwscf中能带计算k点生成的相关问题 (3/1434) topten-gg 2012-09-10 2016-03-19 20:35:55 by 最爱小马哥
[QE(Pwsc ] 【原创】PWSCF中的nbnd和degauss (11/6014) identation 2010-09-25 2016-03-17 14:14:34 by caoyonghua
[QE(Pwsc ] pwsc计算ELF报错！ (1/442) lorna639 2016-03-05 2016-03-12 07:15:19 by lorna639
[QE(Pwsc ] 【分享】一个有大量PWSCF资料的Blog (34/5934) identation 2010-04-01 2016-03-03 09:38:12 by Ergon
[QE(Pwsc ] [已完结]用pwscf计算吸附能，可以加入温度设定吗？ (0/578) voleyes 2016-02-26 2016-02-26 16:46:50 by voleyes
[QE(Pwsc ] [已完结]为什么我的x2-y2轨道占据跟3z2-r2轨道占据完全一样 (0/787) zqclyyq 2016-02-26 2016-02-26 15:52:45 by zqclyyq
[QE(Pwsc ] 为何找不到espresso中的example？ (7/1216) lorna639 2016-01-22 2016-02-13 21:29:31 by 我是飞锅
[QE(Pwsc ] [已完结]Error: Too few bands for required ndiag (3/1595) liam3935 2016-02-10 2016-02-12 21:23:53 by fdd096030079
[QE(Pwsc ] [已完结]Offset！结构优化报错！ (0/1304) newyiding 2016-02-01 2016-02-01 22:04:20 by newyiding
[QE(Pwsc ] QE安装问题 (7/2553) lorna639 2016-01-23 2016-01-27 18:17:36 by wobure
[QE(Pwsc ] [已完结]Diagonalization！ (0/612) newyiding 2016-01-20 2016-01-20 23:51:44 by newyiding
[QE(Pwsc ] [已完结]PWscf设磁性的问题 (0/706) wangpeng5226 2016-01-20 2016-01-20 10:00:37 by wangpeng5226
[QE(Pwsc ] [已完结]有关费米能级的问题 (8/10743) hexin1982 2015-12-28 2016-01-20 08:50:41 by 卡开发发
[QE(Pwsc ] [已完结]结构优化出错求助！ (5/1423) newyiding 2016-01-04 2016-01-19 09:36:22 by wobure
[QE(Pwsc ] [已完结]关于Pwscf 模守恒赝势和超软赝势的混用 (0/916) 18810950811 2016-01-16 2016-01-16 17:06:06 by 18810950811
[QE(Pwsc ] [已完结]求助pwscf安装问题    ( 1 2 ) (13/1690) qdc19800214 2016-01-13 2016-01-15 21:12:06 by Ireson
[QE(Pwsc ] PWSCF计算吸附分子在表面的吸附能时，需不需要做BSSE基组校正？ (0/412) voleyes 2016-01-14 2016-01-14 12:08:03 by voleyes
[QE(Pwsc ] [已完结]变胞计算！结构优化！出错！ (0/1825) newyiding 2016-01-12 2016-01-12 18:38:21 by newyiding
[QE(Pwsc ] [已完结]关于输入文件中K-point的设置问题 (3/2210) 骑英奔腾 2013-01-03 2016-01-09 21:19:07 by gowoaini131
[QE(Pwsc ] [已完结]pwscf中的动力学矩阵的单位 (9/2136) dhc198611 2012-12-22 2016-01-09 18:21:08 by xin0408
[QE(Pwsc ] 利用ph.x计算的时候，出现以下错误，不知道各位大神遇到过没 (0/1025) Geniusnhao 2016-01-07 2016-01-07 16:37:18 by Geniusnhao
[QE(Pwsc ] [关贴]QE输入文件如何设置啊 (2/1796) lorna639 2015-12-31 2016-01-04 08:50:33 by damao4361556
[QE(Pwsc ] Pwscf中的参数设置问题 (0/498) 李玥玥 2016-01-03 2016-01-03 17:05:56 by 李玥玥
[QE(Pwsc ] [已完结]计算电声得到lambd.out文件 中出现warning (0/462) Lelims 2016-01-03 2016-01-03 15:55:03 by Lelims
[QE(Pwsc ] [已完结]QE如何输出波函数，既平面波基函数的系数 (2/2399) pklipele 2014-06-03 2015-12-24 06:33:22 by oyxf328
[QE(Pwsc ] [已完结]Pwscf relax能量校正的问题 (2/992) petra201 2015-09-29 2015-12-23 15:36:45 by 李玥玥
[QE(Pwsc ] 【求助】请问收敛测试的标准    ( 1 2 ) (15/4755) identation 2010-08-29 2015-12-23 15:09:45 by 李玥玥
[QE(Pwsc ] [已完结]贋势文件！ (0/330) newyiding 2015-12-19 2015-12-19 15:23:53 by newyiding
[QE(Pwsc ] [已完结]QE带GPU计算的软件安装问题 (5/1729) Ireson 2015-12-16 2015-12-17 23:49:47 by Ireson
[QE(Pwsc ] [已完结]计算能带时的三个问题，求大神指点    ( 1 2 ) (10/2731) MilchR 2015-12-14 2015-12-16 10:19:01 by liqizuiyang
[QE(Pwsc ] [已完结]求助，对于未relax的结构测试ecutwfc时不收敛    ( 1 2 ) (13/4016) frank_zhan 2012-07-01 2015-12-14 14:30:07 by 李玥玥
[QE(Pwsc ] [已完结]极性物质声子计算 (0/675) zmyu0 2015-12-12 2015-12-12 22:26:05 by zmyu0
[QE(Pwsc ] [已完结]哪位老师知道赝势价电子是怎样影响计算的？ (0/428) zqclyyq 2015-12-11 2015-12-11 16:11:00 by zqclyyq
[QE(Pwsc ] [已完结]plumed 连接 QE (1/597) get-it 2015-12-10 2015-12-11 15:19:43 by get-it
[QE(Pwsc ] [已完结]QE速度如何，与VASP相比 (4/2396) 未岸亡灵 2015-11-17 2015-12-10 15:55:44 by pangrui1985
[QE(Pwsc ] 如何从计算模拟的角度去看橄榄石α，β，γ相的变化。 (4/1033) lvchaojia 2015-01-11 2015-12-09 20:39:36 by lvchaojia
[QE(Pwsc ] 光，电与晶体的相互作用怎么用第一性原理表示呢？    ( 1 2 ) (59/5068) MilchR 2015-12-02 2015-12-08 07:35:29 by MilchR
[QE(Pwsc ] PWSCF 用什么软件 画 能带图呢？以及pdos的相关问题 (7/2845) damao4361556 2015-04-24 2015-12-03 15:31:20 by zqclyyq
[QE(Pwsc ] [已完结]安装出错！ (0/788) newyiding 2015-11-28 2015-11-28 19:59:08 by newyiding
[QE(Pwsc ] QE+boltztrap计算热电性质，如何考虑自旋极化 (2/1929) museld 2015-11-24 2015-11-26 15:13:15 by museld
[QE(Pwsc ] [已完结]PWscf 安装运行问题    ( 1 2 ) (14/2606) chenjfeng 2015-01-16 2015-11-20 07:49:31 by Geniusnhao
[QE(Pwsc ] [已完结]有关QE(Pwscf） PHonon编译 计算的一些基本问题    ( 1 2 ) (10/3782) chuanghua304 2013-06-24 2015-11-19 11:55:19 by chuanghua304
[QE(Pwsc ] bands_FS.x 20 (4/1041) chengcai@ 2015-11-13 2015-11-14 16:03:50 by chengcai@
[QE(Pwsc ] [已完结]PWscf计算homo lumo或者valence conduction band，问题已解决    ( 1 2 ) (14/3344) 贺仪 2011-07-26 2015-11-11 16:41:54 by lesite
[QE(Pwsc ] quantum_espresso 百度贴吧    ( 1 2 ) (10/1504) yyyu200 2015-09-04 2015-11-11 12:29:52 by yyyu200
[QE(Pwsc ] [已完结]初学QE过程遇到的输入文件细节问题... (3/1119) 赵奇一 2015-07-30 2015-11-10 04:04:10 by heikuyu
[QE(Pwsc ] [已完结]应力应变计算 (8/1863) MilchR 2015-11-06 2015-11-07 14:38:29 by MilchR
[QE(Pwsc ] [已完结]求Linux系统下的ActiveTcl8.4 (4/1561) Bonnie_Du 2015-09-30 2015-11-06 06:04:29 by heikuyu
[QE(Pwsc ] 帖子 (2/805) dengwan1993 2015-10-27 2015-10-28 11:19:17 by yyyu200
[QE(Pwsc ] Win32下QE测试提示 (0/571) liuhongbo 2015-10-28 2015-10-28 06:47:33 by liuhongbo
[QE(Pwsc ] [已完结]请问QE可以加入气压参数计算吗？如不能还有其他软件能做吗？ (0/323) voleyes 2015-10-27 2015-10-27 11:54:44 by voleyes
[QE(Pwsc ] [已完结]使用xmgr文件画能带出现问题 (3/1545) littleboy123 2015-10-24 2015-10-26 14:25:49 by 刘仕晨
[QE(Pwsc ] [已完结]请教能带的对称性问题 (1/1080) 对马拉二胡 2015-10-05 2015-10-25 21:14:17 by lchchl
[QE(Pwsc ] [已完结]石墨烯纳米带差分电荷密度 (7/2538) hanyanli0475 2013-01-31 2015-10-24 07:08:46 by 18810950811
[QE(Pwsc ] [已完结]QE 安装几个小问题 (7/1690) letianhan 2015-08-20 2015-10-23 15:49:43 by letianhan
[QE(Pwsc ] 学习PWSCF(二)：态密度的计算 (7/4048) HSE06 2013-06-06 2015-10-22 18:01:06 by lxc6680219
[QE(Pwsc ] 有错 (VIP≥65535)(16/80) dengwan1993 2015-10-19 2015-10-22 09:40:09 by lz830617
[QE(Pwsc ] [已完结]注册BerkeleyGW 的时候的一个问题，谁帮回答一些。 (5/1194) chuanghua304 2015-10-19 2015-10-21 10:16:33 by chengcai@
[QE(Pwsc ] [已完结]qe计算 (0/2380) dengwan1993 2015-10-17 2015-10-17 08:54:52 by dengwan1993
[QE(Pwsc ] [已完结]在QE软性下使用wannier90.x和pw2wannier90.x遇到的问题 (6/2956) 赵奇一 2015-10-11 2015-10-16 16:15:53 by dengwan1993
[QE(Pwsc ] [已完结]原子坐标选取 (VIP≥65535)(0/39) dengwan1993 2015-10-15 2015-10-15 23:36:09 by dengwan1993
[QE(Pwsc ] [已完结]第一次运用QE计算貌似出现问题，求解答    ( 1 2 ) (12/4188) 赵奇一 2015-06-13 2015-10-15 20:29:37 by dengwan1993
[QE(Pwsc ] [已完结]PW计算能带时要不要用前一步得到的原子位置 (1/512) 寰宇孤心 2015-10-08 2015-10-15 04:26:44 by fanarsenal
[QE(Pwsc ] quantum espresso计算 (VIP≥65535)(14/127) dengwan1993 2015-10-14 2015-10-14 21:27:13 by scuedu2
[QE(Pwsc ] QE安装出错，求助大神 (6/2677) lvchaojia 2015-01-18 2015-10-10 20:26:44 by xianzhong
[QE(Pwsc ] [已完结]用Pwscf的大神请进 (3/831) petra201 2015-09-30 2015-10-02 14:43:57 by zmyu0
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