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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] 申请基金代表性成果 lancet0903 2024-05-18 刚刚
    [QE(Pwsc ] QE操作 10 (1/209) duang1233 2023-04-20 2024-05-17 21:22:15 by wangyikeco
    [QE(Pwsc ] [专家] Quantum-ESPRESSO, 5.4.0, 并行，64-bit，Windows版 (48/13145) souledge 2018-01-31 2024-05-17 21:17:43 by wangyikeco
    [QE(Pwsc ] QE输入文件求助（diamond.in ,graphite.in graphene.in） 30 (5/710) 夏沫有约 2020-04-17 2024-05-17 21:10:11 by wangyikeco
    [QE(Pwsc ] 声子谱　振动熵　计算　收敛很慢　q点设置 ph.x 100 (7/1777) lswzj 2020-02-05 2024-05-17 20:54:11 by wangyikeco
    [QE(Pwsc ] 声子谱问题 5 (2/31) 读不下去就run 2024-05-15 2024-05-15 18:47:55 by 读不下去就run
    [QE(Pwsc ] 在计算电声耦合的时候出错 10 (4/149) 小小叶呀 2024-04-28 2024-05-07 09:46:38 by 紫川飞雪
    [QE(Pwsc ] 分波态密度or能带处理求助 20 (5/1172) 夏沫有约 2020-08-04 2024-05-02 09:08:33 by fgmsyutong
    [QE(Pwsc ] [已完结]第一次运行Quantum ESPRESSO，出现error while loading shared libraries    ( 1 2 ) (10/2162) mamixian 2019-10-15 2024-04-24 20:13:11 by 读不下去就run
    [QE(Pwsc ] QE-ralex计算耗时过高求助 20 (2/1084) 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 (2/415) 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 9 (15/2247) currynar 2020-01-02 2024-02-01 13:35:14 by 卡开发发
    [QE(Pwsc ] PYXAID软件的安装。 100 (2/3580) 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 (4/1808) 漫天飘雪 2018-07-12 2023-11-20 08:27:25 by guodonglin
    [QE(Pwsc ] 新手求模拟，计算介电常数 5 (3/1285) 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 (1/466) _kongjun 2023-10-07 2023-10-08 00:11:55 by dxcharlary
    [QE(Pwsc ] pw2wannier90.x: symbol lookup error 10 (0/255) yh0903 2023-09-13 2023-09-13 21:48:14 by yh0903
    [QE(Pwsc ] 在计算ph.x时出错 10 (0/232) 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 (1/385) 烟雨WZS 2023-05-23 2023-08-14 22:02:51 by dxcharlary
    [QE(Pwsc ] 求CsPbCl3的cif文件～ 8 (27/725) 夏沫有约 2022-08-04 2023-07-12 13:18:08 by gy729626
    [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 (1/405) 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 (1/515) _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 (1/450) 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 (3/585) 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 (2/416) granular258 2022-10-27 2022-11-08 11:16:52 by granular258
    [QE(Pwsc ] 晶格振动模式分析 10 (6/2415) 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 (12/2502) 夏沫有约 2020-07-17 2022-08-26 08:23:41 by jackwangee
    [QE(Pwsc ] 第一性原理，求代算 10 (2/421) asdfasdfg 2022-08-06 2022-08-10 10:52:49 by asdfasdfg
    [QE(Pwsc ] CsLu3F10.cif原胞文件求助 12 (34/808) 夏沫有约 2022-07-20 2022-08-01 19:53:55 by innerpeace12
    [QE(Pwsc ] QE官网又红又专？ (1/414) kczhang 2022-07-31 2022-07-31 19:22:48 by beefly
    [QE(Pwsc ] 水吸附单层氮化碳与单层氮化碳DOS图几乎一致 (4/503) 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 (0/290) 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 (1/751) 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？ (7/2057) didi5158 2010-09-21 2022-06-19 20:18:42 by siestafonda
    [QE(Pwsc ] HSE计算提示 wrong number of G-vectors 5 (1/1015) 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)(12/4099) sunyang1988 2011-05-03 2022-06-11 11:43:06 by 978137639
    [QE(Pwsc ] 自洽计算报错Error in routine fft_type_set (6): 5 (1/1274) 会好运的 2022-05-23 2022-06-09 12:48:59 by 会好运的
    [QE(Pwsc ] Quantum-Espresso run-tests出现问题 30 (2/514) 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 (7/5208) 漫天飘雪 2017-09-27 2022-04-27 14:06:18 by 李蕊199387
    [QE(Pwsc ] 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。 15 (5/1428) Trouton 2013-12-03 2022-04-20 11:42:22 by 傻傻是个傻
    [QE(Pwsc ] 用人用过KGEC求电导率吗 (0/261) 邪月大魔王 2022-04-13 2022-04-13 20:15:30 by 邪月大魔王
    [QE(Pwsc ] 在计算费米面最后xcrysden显示不出来 5 (3/1097) 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 (2/612) jackwangee 2022-03-03 2022-03-05 13:42:35 by jackwangee
    [QE(Pwsc ] 点缺陷的电荷值 5 (0/296) jackwangee 2022-02-21 2022-02-21 12:53:06 by jackwangee
    [QE(Pwsc ] 点缺陷 电荷范围 10 (0/361) jackwangee 2022-02-18 2022-02-18 13:03:07 by jackwangee
    [QE(Pwsc ] 如何求出二阶和三阶原子间力常数（IFC） 50 (4/2680) 灿烂的幸福 2014-02-18 2022-02-13 12:51:29 by 湘粤cxy
    [QE(Pwsc ] 缺陷形成能公式里的Ef 是scf 结果里面的Fermi energy 这一项吗？    ( 1 2 ) 10 (10/1031) jackwangee 2022-01-26 2022-01-28 16:29:37 by jackwangee
    [QE(Pwsc ] pwscf计算能带出错    ( 1 2 ) 8 (18/4098) 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 (5/643) 漫天飘雪 2021-12-22 2021-12-22 21:54:29 by nono2009
    [QE(Pwsc ] pwscf计算raman光谱报错 10 (评阅+1) (5/2630) xiaoqiu007 2011-06-28 2021-12-12 20:55:23 by 湘粤cxy
    [QE(Pwsc ] 【原创】PWscf计算IR和Raman谱的步骤和注意事项    ( 1 2 ) (53/11800) watermall 2010-04-26 2021-12-09 19:58:29 by 湘粤cxy
    [QE(Pwsc ] QE的PWCOND模块K点选取问题 5 (2/618) 竹雨_朝颜 2021-11-27 2021-12-01 14:45:31 by 竹雨_朝颜
    [QE(Pwsc ] [已完结]缺陷形成能公式里的EVBM 如何得到？ (4/1481) jackwangee 2021-09-22 2021-10-29 13:01:18 by jackwangee
    [QE(Pwsc ] 请教QE计算时调节自旋轨道耦合强度 5 (1/514) 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 (5/1450) xijinyang 2011-01-20 2021-10-11 13:22:29 by 湘粤cxy
    [QE(Pwsc ] 电声耦合计算中，alpha2f.dat里面全是NaN    ( 1 2 ) 10 (10/3103) Local_Spin 2013-12-19 2021-09-28 14:10:19 by wj20030822
    [QE(Pwsc ] 安装完QE，进行测试时，失败了！    ( 1 2 ) 10 (17/2424) shasha87 2014-09-26 2021-07-28 20:07:51 by vincer0532
    [QE(Pwsc ] 计算超胞和单胞的能带不一样，不知道是什么原因？    ( 1 2 ) 5 (16/6502) hanyanli0475 2011-10-12 2021-07-09 15:20:40 by jlliu2000
    [QE(Pwsc ] 批量提交任务程序 (评阅-50) (6/649) weiyidan 2019-12-26 2021-06-21 14:33:45 by laoda79
    [QE(Pwsc ] 声子振动模式分析    ( 1 2 ) 50 (14/6838) 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 (5/1010) 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 (4/393) jackwangee 2021-05-06 2021-06-12 22:38:39 by 1464969820
    [QE(Pwsc ] 怎么算出 inverse participation ratio (IPR) 5 (1/497) jackwangee 2021-05-30 2021-06-12 22:35:08 by 1464969820
    [QE(Pwsc ] 请教老师们关于EPW计算超导转变温度Tc的问题 10 (4/2555) 竹雨_朝颜 2020-06-10 2021-06-03 10:13:56 by 曹泽霖
    [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？ (5/1440) 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 (2/722) 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 (4/815) 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 ) (28/9332) HSE06 2013-06-06 2021-04-26 08:20:44 by jackwangee
    [QE(Pwsc ] 求助！ QE中如何加范德瓦尔斯力修正 5 (1/2457) a_lin916 2016-12-01 2021-04-13 12:57:35 by minttttt
    [QE(Pwsc ] celldm 设置 (23/845) 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 (17/2665) 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 (3/554) 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 (0/477) 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 (2/1643) jkdfh 2021-03-04 2021-03-05 11:18:30 by jkdfh
    [QE(Pwsc ] too many bands are not converged 50 (3/2286) 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 (2/3554) 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？ (20/627) 夏沫有约 2021-01-14 2021-01-21 00:05:38 by waalsfu
    [QE(Pwsc ] [已完结]pwscf算电声耦合，出现root not converged之类的错误 (5/1956) dx0620 2014-04-24 2021-01-07 11:08:30 by EveQin
    [QE(Pwsc ] 请问，有使用epw的虫友吗，帮忙看一下参数设置，一直不能运行。谢谢 100 (5/5473) zhaostao 2016-06-15 2020-12-26 12:15:17 by jkdfh
    [QE(Pwsc ] 有偿求助软件的安装！ 5 (0/598) abinit432 2020-12-24 2020-12-24 20:02:46 by abinit432
    [QE(Pwsc ] 怎么分析lowdin charge    ( 1 2 ) 3 (15/2965) huazhorg 2012-06-06 2020-12-08 01:52:57 by 风飞婷
    [QE(Pwsc ] PWSCF QE 弹性常数 计算脚本 (31/3195) gswylq 2013-05-23 2020-12-07 06:36:08 by 我是小学弟
    [QE(Pwsc ] 求usp2upf（一个将CASTEP中on-the-fly赝势转化为PWscf中赝势的小程序） 50 (1/775) cudesk 2020-11-24 2020-11-25 09:27:25 by 漫天飘雪
    [QE(Pwsc ] QE用HSE06计算si的能带 6 (16/854) jkdfh 2020-11-21 2020-11-25 09:07:21 by 苏州华博
    [QE(Pwsc ] [已完结]Quantum Espresso 安装过程，make 之后遇到问题。请大家多多指教 (1/1568) 奔流的河 2020-11-23 2020-11-24 14:52:50 by 奔流的河
    [QE(Pwsc ] QE中进行HSE计算K点及高对称点如何选取 30 (2/1789) 夏沫有约 2020-10-28 2020-11-23 21:36:10 by 夏沫有约
    [QE(Pwsc ] 请求帮助在linux安装QE 5 (3/1584) guiwei2018 2018-07-11 2020-11-22 19:39:41 by 紫色雅典娜
    [QE(Pwsc ] GPU版QE和VASP有多耗显存？ 15 (0/795) 望辰 2020-11-16 2020-11-16 16:33:09 by 望辰
    [QE(Pwsc ] QE用HSE方法计算缺陷能带求助 30 (1/809) 夏沫有约 2020-11-09 2020-11-09 15:35:13 by 夏沫有约
    [QE(Pwsc ] 二维材料优化，QE需不需要像VASP一样有特殊设置？ 10 (5/2474) liu_zheng_t 2018-09-08 2020-11-04 14:23:50 by tao325
    [QE(Pwsc ] 用QE计算HSE问题请教 (19/1373) 夏沫有约 2020-10-04 2020-10-12 09:17:21 by 夏沫有约
    [QE(Pwsc ] QE中如何计算HSE杂化泛函？ 20 (5/1711) 夏沫有约 2020-09-21 2020-10-12 09:14:20 by 夏沫有约
    [QE(Pwsc ] MgB2超导转变温度 50 (3/4258) flying_lw 2014-05-14 2020-09-25 14:02:08 by Robin122R
    [QE(Pwsc ] QE并行求PDOS报错 15 (3/2967) 赵奇一 2015-07-15 2020-09-24 07:21:27 by whr2019
    [QE(Pwsc ] pdos画图求助 20 (5/1286) 夏沫有约 2020-07-29 2020-09-21 19:55:53 by 夏沫有约
    [QE(Pwsc ] qe安装环境配置 30 (1/702) 夏沫有约 2020-06-10 2020-09-21 16:59:44 by 夏沫有约
    [QE(Pwsc ] 如何提高QE计算速度 20 (1/1740) 夏沫有约 2020-07-19 2020-09-21 16:57:14 by 夏沫有约
    [QE(Pwsc ] QE怎么使用HSE杂化泛函计算能带？ (1/1766) 眼外的我 2019-05-29 2020-09-19 17:31:47 by 夏沫有约
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