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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] 自荐读博 qin1234 2026-01-02 刚刚
    [QE(Pwsc ] 声子谱计算 20 (1/242) eeff11 2025-11-28 2025-12-01 09:53:48 by rlafite
    [QE(Pwsc ] [已完结]声子振动模式 (1/315) 135791yx@ 2025-11-25 2025-11-26 01:15:50 by rlafite
    [QE(Pwsc ] 声子谱虚频 15 (3/1274) 135791yx@ 2024-12-03 2025-11-11 12:27:52 by 渊启
    [QE(Pwsc ] [已完结]就算出的超导温度取那一个合适？ (4/1306) gswylq 2013-07-14 2025-11-05 17:28:31 by 潇潇的KK
    [QE(Pwsc ] 输入文件的单胞设定等等(适用于初学者，持续更新中......)    ( 1 2 ) (55/5798) yoghurt117 2012-01-27 2025-11-03 13:17:11 by lyqwin
    [QE(Pwsc ] QE计算声子ph.out的Γ点出现虚频（-30cm-1）vasp计算没有 6 (0/435) 潇潇的KK 2025-10-31 2025-10-31 22:08:40 by 潇潇的KK
    [QE(Pwsc ] Hubbard manifold with zero occupations is not allowed 5 (3/483) socchu 2025-10-13 2025-10-25 12:05:00 by rlafite
    [QE(Pwsc ] QE利用声子计算的一系列lambda和Tc如何选 (8/504) 潇潇的KK 2025-10-21 2025-10-23 20:12:03 by lymjjh
    [QE(Pwsc ] [已完结]超导转变温度NaN (4/798) 潇潇的KK 2025-10-10 2025-10-12 15:36:29 by 潇潇的KK
    [QE(Pwsc ] epw计算 15 (8/2301) 135791yx@ 2024-12-23 2025-10-10 09:46:49 by yuanziio
    [QE(Pwsc ] vasp (10/427) 135791yx@ 2025-09-24 2025-09-24 17:47:04 by 恒意赛teh
    [QE(Pwsc ] 形成能 15 (1/562) 135791yx@ 2025-09-02 2025-09-02 22:53:09 by rlafite
    [QE(Pwsc ] 超导带隙 (14/764) 135791yx@ 2025-06-16 2025-06-17 00:29:27 by rlafite
    [QE(Pwsc ] [已完结]qe计算超导转变温度 (2/1009) 不想学物理啦 2025-06-07 2025-06-07 19:56:19 by rlafite
    [QE(Pwsc ] 费米面嵌套函数的计算 15 (3/1188) 135791yx@ 2025-05-19 2025-05-20 00:47:03 by rlafite
    [QE(Pwsc ] 求CsPbCl3的cif文件～ (35/5143) 夏沫有约 2022-08-04 2025-04-19 08:35:15 by heyu0135
    [QE(Pwsc ] pdos画图求助 20 (6/4645) 夏沫有约 2020-07-29 2025-04-09 05:33:36 by 紫川飞雪
    [QE(Pwsc ] 收敛性测试 10 (2/1341) 135791yx@ 2025-04-06 2025-04-07 00:40:13 by rlafite
    [QE(Pwsc ] [已完结]电声耦合计算 (3/1669) 135791yx@ 2025-03-29 2025-03-30 03:04:15 by 我要上进呀
    [QE(Pwsc ] band计算 15 (1/1492) 135791yx@ 2025-03-19 2025-03-20 22:39:49 by rlafite
    [QE(Pwsc ] QE 15 (1/1392) 不想学物理啦 2025-03-19 2025-03-19 17:10:06 by fgmsyutong
    [QE(Pwsc ] [已完结]求助,bands.x 出现错误 (2/2155) 长弓逐月 2018-09-26 2025-03-19 14:11:39 by fgmsyutong
    [QE(Pwsc ] 用人用过KGEC求电导率吗 (1/1381) 邪月大魔王 2022-04-13 2025-03-16 05:11:20 by mlli木子
    [QE(Pwsc ] 能带计算 15 (2/3891) 135791yx@ 2025-03-11 2025-03-14 14:32:59 by guxue
    [QE(Pwsc ] 声子计算 5 (1/995) 不想学物理啦 2025-03-13 2025-03-13 14:17:47 by 啊哈木虫
    [QE(Pwsc ] 超导带隙 15 (1/1106) 135791yx@ 2025-02-27 2025-02-28 00:54:05 by rlafite
    [QE(Pwsc ] 布里渊区 15 (1/1001) 135791yx@ 2025-02-25 2025-02-27 00:31:32 by rlafite
    [QE(Pwsc ] epw计算 20 (1/1147) 135791yx@ 2025-01-18 2025-01-19 08:56:04 by rlafite
    [QE(Pwsc ] epw计算 20 (1/1010) 135791yx@ 2025-01-03 2025-01-04 14:29:12 by fgmsyutong
    [QE(Pwsc ] 能带图 20 (4/1610) 135791yx@ 2024-12-14 2024-12-16 09:37:56 by 135791yx@
    [QE(Pwsc ] 虚频解决方式 6 (1/1188) 135791yx@ 2024-11-12 2024-12-05 15:09:02 by fgmsyutong
    [QE(Pwsc ] QE 计算超导温度 10 (4/1806) 135791yx@ 2024-11-14 2024-11-16 01:08:34 by rlafite
    [QE(Pwsc ] 优化一直不收敛，解决方式是什么 10 (2/1894) 135791yx@ 2024-11-11 2024-11-14 10:39:30 by aning86120
    [QE(Pwsc ] 在计算电声耦合的时候出错 10 (6/1266) 小小叶呀 2024-04-28 2024-11-10 22:09:21 by rlafite
    [QE(Pwsc ] 请问，使用QE计算声子谱中断后如何续算？ (5/1663) XYLIXX 2024-07-06 2024-07-08 18:31:35 by XYLIXX
    [QE(Pwsc ] Error in routine lambda (100): wrong # or too many modes 5 (0/585) 来就来也 2024-06-09 2024-06-09 10:29:12 by 来就来也
    [QE(Pwsc ] 在NVIDIA GPU上运行Quantum Espresso (0/619) wangyikeco 2024-05-29 2024-05-29 23:00:44 by wangyikeco
    [QE(Pwsc ] GPU版QE和VASP有多耗显存？ 15 (1/1720) 望辰 2020-11-16 2024-05-22 03:37:29 by rlafite
    [QE(Pwsc ] QE操作 10 (1/752) duang1233 2023-04-20 2024-05-17 21:22:15 by wangyikeco
    [QE(Pwsc ] [已完结]QE输入文件求助（diamond.in ,graphite.in graphene.in） (5/1210) 夏沫有约 2020-04-17 2024-05-17 21:10:11 by wangyikeco
    [QE(Pwsc ] 声子谱问题 5 (2/440) 读不下去就run 2024-05-15 2024-05-15 18:47:55 by 读不下去就run
    [QE(Pwsc ] 分波态密度or能带处理求助 20 (5/1899) 夏沫有约 2020-08-04 2024-05-02 09:08:33 by fgmsyutong
    [QE(Pwsc ] QE-ralex计算耗时过高求助 20 (2/1651) 849621108 2020-09-04 2024-04-24 20:00:46 by 读不下去就run
    [QE(Pwsc ] 对pw.x计算的一些问题，望解答！ 35 (2/1034) 月亮市集 2024-01-26 2024-02-03 15:01:26 by 月亮市集
    [QE(Pwsc ] 关于yambo计算的赝势 (15/3301) currynar 2020-01-02 2024-02-01 13:35:14 by 卡开发发
    [QE(Pwsc ] [已完结]PYXAID软件的安装。 (2/4037) maoxinxina 2018-07-11 2023-12-02 08:13:24 by ?想读书
    [QE(Pwsc ] QE(pwscf) 计算范德华力需要的文件vdW_kernel_table (4/2453) 漫天飘雪 2018-07-12 2023-11-20 08:27:25 by guodonglin
    [QE(Pwsc ] [已完结]新手求模拟，计算介电常数 (3/1630) 威武霸气a 2018-09-27 2023-10-30 11:56:30 by Gonor~G
    [QE(Pwsc ] [已完结]关于超导温度计算 (1/1349) _kongjun 2023-10-07 2023-10-08 00:11:55 by dxcharlary
    [QE(Pwsc ] pw2wannier90.x: symbol lookup error 10 (0/576) yh0903 2023-09-13 2023-09-13 21:48:14 by yh0903
    [QE(Pwsc ] 在计算ph.x时出错 10 (0/531) 843954108 2023-09-11 2023-09-11 09:13:01 by 843954108
    [QE(Pwsc ] 用electron_phonon = 'epa'运行ph.x，报错了请问怎么解决谢谢 10 (1/736) 烟雨WZS 2023-05-23 2023-08-14 22:02:51 by dxcharlary
    [QE(Pwsc ] 以平面波为基组的第一性原理计算软件,使用的是以投影缀加平面波方法构造的赝势 (1/1650) EMw7426agp 2023-05-12 2023-05-16 17:35:12 by 皮卡丘丢了
    [QE(Pwsc ] matdyn.x运行报错 50 (1/1283) _kongjun 2023-02-26 2023-02-27 08:55:18 by 漫天飘雪
    [QE(Pwsc ] 求助perturbo官网的perturbo-examples-light下载 50 (1/1024) zhanglliang1 2022-02-13 2023-02-16 05:57:45 by lshok
    [QE(Pwsc ] QE添加范德瓦尔兹力计算原子受力结果为NaN， 求教应该怎么办 5 (3/1693) 秋日以往 2022-09-14 2022-11-28 12:32:49 by 秋日以往
    [QE(Pwsc ] qe7.0-phonon-example19-postahc.coarse.in-efermi 10 (2/773) granular258 2022-10-27 2022-11-08 11:16:52 by granular258
    [QE(Pwsc ] [已完结]晶格振动模式分析 (6/2761) amynliou 2014-05-03 2022-11-01 20:18:31 by 贺永刚
    [QE(Pwsc ] 缺陷形成能的计算    ( 1 2 ) 20 (12/3732) 夏沫有约 2020-07-17 2022-08-26 08:23:41 by jackwangee
    [QE(Pwsc ] CsLu3F10.cif原胞文件求助 12 (34/2668) 夏沫有约 2022-07-20 2022-08-01 19:53:55 by innerpeace12
    [QE(Pwsc ] 水吸附单层氮化碳与单层氮化碳DOS图几乎一致 (4/909) 会好运的 2022-07-15 2022-07-17 21:10:58 by 会好运的
    [QE(Pwsc ] Delta-SCF计算不能自洽收敛，请高手指点。 20 (0/632) huai 2022-07-17 2022-07-17 11:05:44 by huai
    [QE(Pwsc ] 自洽计算报错：S matrix not positive definite 5 (1/1923) 会好运的 2022-06-19 2022-06-21 10:28:48 by 会好运的
    [QE(Pwsc ] 【求助】优化的结果，scf计算该结构，force为什么仍然很大？ (7/2583) didi5158 2010-09-21 2022-06-19 20:18:42 by siestafonda
    [QE(Pwsc ] [已完结]HSE计算提示 wrong number of G-vectors (1/1280) liwei4361556 2020-03-25 2022-06-13 06:41:54 by 小轩365
    [QE(Pwsc ] [已完结]ibrav与celldm的用处    ( 1 2 ) (1ST强帖+1)(12/4885) sunyang1988 2011-05-03 2022-06-11 11:43:06 by 978137639
    [QE(Pwsc ] Quantum-Espresso run-tests出现问题 30 (2/901) 1839558 2022-04-06 2022-04-29 14:53:06 by chao开拓
    [QE(Pwsc ] Quantum expresso计算计算费米面 (7/5726) 漫天飘雪 2017-09-27 2022-04-27 14:06:18 by 李蕊199387
    [QE(Pwsc ] [已完结]我的PWSCF一直报错，貌似是输入问题，但不知错在哪，新手求指导。 (5/1728) Trouton 2013-12-03 2022-04-20 11:42:22 by 傻傻是个傻
    [QE(Pwsc ] [已完结]在计算费米面最后xcrysden显示不出来 (3/1351) 司马星空 2014-03-13 2022-04-06 14:45:31 by 湘粤cxy
    [QE(Pwsc ] 计算band structure 时候K point tpiba_b 的设定 10 (2/1233) jackwangee 2022-03-03 2022-03-05 13:42:35 by jackwangee
    [QE(Pwsc ] 点缺陷的电荷值 5 (0/616) jackwangee 2022-02-21 2022-02-21 12:53:06 by jackwangee
    [QE(Pwsc ] 点缺陷 电荷范围 10 (0/675) jackwangee 2022-02-18 2022-02-18 13:03:07 by jackwangee
    [QE(Pwsc ] [已完结]pwscf计算能带出错    ( 1 2 ) (18/4651) Amersly 2016-12-08 2021-12-25 15:47:35 by 快乐飞扬
    [QE(Pwsc ] New in 7.0 version of Quantum ESPRESSO 5 (5/1069) 漫天飘雪 2021-12-22 2021-12-22 21:54:29 by nono2009
    [QE(Pwsc ] [已完结]pwscf计算raman光谱报错 (评阅+1) (5/3026) xiaoqiu007 2011-06-28 2021-12-12 20:55:23 by 湘粤cxy
    [QE(Pwsc ] QE的PWCOND模块K点选取问题 5 (2/1023) 竹雨_朝颜 2021-11-27 2021-12-01 14:45:31 by 竹雨_朝颜
    [QE(Pwsc ] 请教QE计算时调节自旋轨道耦合强度 5 (1/1054) 扶摇金德 2021-10-06 2021-10-23 18:56:21 by 卡开发发
    [QE(Pwsc ] 【求助】运行q2r时候报错！ (5/1827) 学员UKbkc5 2011-01-20 2021-10-11 13:22:29 by 湘粤cxy
    [QE(Pwsc ] [已完结]电声耦合计算中，alpha2f.dat里面全是NaN    ( 1 2 ) (10/3885) Local_Spin 2013-12-19 2021-09-28 14:10:19 by wj20030822
    [QE(Pwsc ] [已完结]安装完QE，进行测试时，失败了！    ( 1 2 ) (17/3212) shasha87 2014-09-26 2021-07-28 20:07:51 by vincer0532
    [QE(Pwsc ] [已完结]计算超胞和单胞的能带不一样，不知道是什么原因？    ( 1 2 ) (16/7815) hanyanli0475 2011-10-12 2021-07-09 15:20:40 by jlliu2000
    [QE(Pwsc ] [已完结]声子振动模式分析    ( 1 2 ) (14/7371) 子虚乌有5388 2017-02-19 2021-06-18 14:12:13 by yepeng1230
    [QE(Pwsc ] hybrid XC not allowed in non-scf calculations 求助 10 (5/1766) jackwangee 2021-05-01 2021-06-12 22:39:50 by 1464969820
    [QE(Pwsc ] ALN的能带. 发现EF 不等于0 (4/618) jackwangee 2021-05-06 2021-06-12 22:38:39 by 1464969820
    [QE(Pwsc ] 怎么算出 inverse participation ratio (IPR) 5 (1/1155) jackwangee 2021-05-30 2021-06-12 22:35:08 by 1464969820
    [QE(Pwsc ] [已完结]用neb计算过渡态时，images数应该设为多少比较好啊？ (5/1805) vallen 2013-04-11 2021-05-16 10:04:01 by 123dingyc
    [QE(Pwsc ] [已完结]电声耦合得到的α2F(w)图像太尖锐 (2/905) dx0620 2014-01-14 2021-05-10 18:19:06 by 木兮1215
    [QE(Pwsc ] ALN的能带. 发现EF 不等于0 5 (4/1433) jackwangee 2021-05-06 2021-05-07 13:48:57 by jackwangee
    [QE(Pwsc ] 学习PWSCF(一)：能带计算步骤与讨论    ( 1 2 3 ) (28/10488) HSE06 2013-06-06 2021-04-26 08:20:44 by jackwangee
    [QE(Pwsc ] [已完结]求助！ QE中如何加范德瓦尔斯力修正 (1/2675) a_lin916 2016-12-01 2021-04-13 12:57:35 by minttttt
    [QE(Pwsc ] celldm 设置 (23/1134) 浅LIL 2020-02-04 2021-04-12 19:23:14 by 紫色雅典娜
    [QE(Pwsc ] 安装q-e-6.6和EPW 5 (17/3655) xhzha 2020-11-10 2021-04-05 20:11:58 by bjdxyxy
    [QE(Pwsc ] 声子计算第一个q点未出现虚频，第二个q点出现较大虚频 50 (3/913) minttttt 2021-04-01 2021-04-01 00:33:42 by minttttt
    [QE(Pwsc ] 价带在费米能级上，请问这个是什么原因？ 10 (0/863) 派派派翠克 2021-03-18 2021-03-18 11:14:02 by 派派派翠克
    [QE(Pwsc ] 2D材料声子谱计算在gamma点虚频问题 20 (2/2410) jkdfh 2021-03-04 2021-03-05 11:18:30 by jkdfh
    [QE(Pwsc ] too many bands are not converged 50 (3/3393) hedge80 2021-01-24 2021-02-07 11:28:20 by 漫天飘雪
    [QE(Pwsc ] EPW phonon linewidth inconsistent with QE results 50 (2/4289) zz11ss11zz 2020-07-14 2021-01-30 07:54:07 by Jane_CC
    [QE(Pwsc ] 缺陷能级的产生与缺陷的关系？ (20/1098) 夏沫有约 2021-01-14 2021-01-21 00:05:38 by waalsfu
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