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[热点] 上海工程技术大学【激光智能制造】课题组招收硕士 班主任的同桌 2026-01-03 刚刚
[QE(Pwsc ] 【求助】声子计算的疑问 (3/833) identation 2010-12-07 2010-12-08 15:12:45 by huazhorg
[QE(Pwsc ] 【求助】画声子色散曲线时出错 (0/480) 改王之王 2010-12-06 2010-12-06 22:25:43 by 改王之王
[QE(Pwsc ] 【求助成功】PWscf在任务中断之后如何继续？ (6/1387) 暖秋 2010-12-02 2010-12-03 15:53:41 by 暖秋
[QE(Pwsc ] 【求助】pwscf安装问题 (0/523) newton3915 2010-12-03 2010-12-03 10:22:42 by newton3915
[QE(Pwsc ] 【求助】pwscf的声子态密度图和色散曲线图能用origin画出来吗？ (5/2769) 改王之王 2010-11-30 2010-12-02 10:21:40 by 改王之王
[QE(Pwsc ] 【原创】openmpi,intel编译器下yambo的安装过程 (4/233) 锐利的碎片 2010-11-25 2010-12-02 10:16:40 by sg18408926
[QE(Pwsc ] 【求助】计算声子色散曲线matdyn.x错误 (0/883) 改王之王 2010-11-30 2010-11-30 10:28:29 by 改王之王
[QE(Pwsc ] 【求助】pwscf的mail list有能邮寄的吗？ (0/243) 改王之王 2010-11-30 2010-11-30 09:05:53 by 改王之王
[QE(Pwsc ] 【求助】pwscf安装求助 (9/949) xiaohunhun 2010-11-23 2010-11-24 13:32:59 by xiaohunhun
[QE(Pwsc ] [关贴]【求助】各位高人请留步。。。 (1/261) gleerat 2010-11-22 2010-11-22 19:54:13 by ylli
[QE(Pwsc ] 【求助】mpi不并行。。。 (6/1139) gleerat 2010-11-19 2010-11-22 17:14:32 by goldenfisher
[QE(Pwsc ] 【求助】lda+u问题 (3/878) zhang668 2010-11-18 2010-11-21 15:48:13 by cymjlu
[QE(Pwsc ] 【求助】计算得到能量后，参考点是什么呢？ (6/1475) enola 2010-11-13 2010-11-15 19:02:19 by valenhou001
[QE(Pwsc ] 【求助】vc-relax和relax的不同 (3/1948) sg18408926 2010-11-13 2010-11-15 09:17:33 by sg18408926
[QE(Pwsc ] 【求助成功】Segmentation fault 问题 (7/1697) gleerat 2010-10-08 2010-11-13 12:56:04 by gleerat
[QE(Pwsc ] 【求助】pwscf加均匀电场作优化报错 (3/1012) enola 2010-11-05 2010-11-09 08:44:03 by enola
[QE(Pwsc ] 【求助】求助 如何使用pwscf 画声子色散曲线 (2/622) alerbe 2010-11-05 2010-11-07 23:18:47 by goldenfisher
[QE(Pwsc ] 【求助】如何分析band structure？ (3/706) zhuguomin1 2010-11-02 2010-11-04 09:35:00 by zhuguomin1
[QE(Pwsc ] 【求助】pwscf优化是不是默认保持晶报和对称性不变的优化 (2/492) zhang668 2010-10-23 2010-10-31 12:49:34 by mrd-81
[QE(Pwsc ] 【求助】pw优化时找不全计算性的原因 (4/623) l07455 2010-10-18 2010-10-29 15:52:08 by l07455
[QE(Pwsc ] 【求助】Pwscf怎样计算体系的零点振动能？ (1/580) xinqing98 2010-10-28 2010-10-28 15:41:04 by lfhuang
[QE(Pwsc ] 【求助】安装成功后，运行例子出现问题 (4/1196) zhang668 2010-10-16 2010-10-27 23:12:31 by zhang668
[QE(Pwsc ] 【求助】K点选择问题 (1/486) gleerat 2010-10-11 2010-10-25 20:26:12 by ylli
[QE(Pwsc ] 【原创】并行自洽计算后得到和节点数一样多的波函数文件wfc (评阅+2) (4/1762) zhang668 2010-10-19 2010-10-24 18:23:03 by zhang668
[QE(Pwsc ] 【求助】输入文件怎么命名    ( 1 2 ) (11/1114) zhang668 2010-10-19 2010-10-20 21:08:01 by goldenfisher
[QE(Pwsc ] 【求助】PWscf计算声子 (2/438) newton3915 2010-10-16 2010-10-18 16:46:32 by goldenfisher
[QE(Pwsc ] 【求助】求Fortan90或Fortran95编译器，安装PWscf用的。 (6/1602) newton3915 2010-10-16 2010-10-18 09:38:13 by sidney_lz
[QE(Pwsc ] 【求助成功】哪位能提供一个pwscf提交任务的脚本文件 (2/679) cash_ms 2010-10-13 2010-10-14 08:48:30 by cash_ms
[QE(Pwsc ] 【求助】能带中能量的0点 (4/711) enola 2010-09-15 2010-10-13 16:40:41 by enola
[QE(Pwsc ] 【其他】Pwscf不能并行计算 (4/1471) niuli 2010-10-12 2010-10-12 15:53:43 by goldenfisher
[QE(Pwsc ] 【求助】画能带图 (9/2564) 风轻云淡7 2010-10-09 2010-10-11 10:16:19 by aylayl08
[QE(Pwsc ] 【求助】运行出错    ( 1 2 ) (10/1366) gleerat 2010-09-17 2010-10-09 11:48:52 by goldenfisher
[QE(Pwsc ] 【其他】赝势的转化 (7/859) hlshi 2010-09-28 2010-10-08 16:17:02 by goldenfisher
[QE(Pwsc ] 【求助】Bad data for namelist object amass (0/590) gleerat 2010-10-08 2010-10-08 16:05:11 by gleerat
[QE(Pwsc ] 【求助】怎么从能带图看态是否被占有 (9/1624) enola 2010-10-01 2010-10-07 21:55:06 by goldenfisher
[QE(Pwsc ] 【求助】有些元素的赝势找不到 (5/985) cuimingshan 2010-09-26 2010-09-27 13:31:50 by zxzj05
[QE(Pwsc ] 【求助】原子信息丢失 (0/602) sg18408926 2010-09-26 2010-09-26 15:58:12 by sg18408926
[QE(Pwsc ] 【求助】结构优化过程中出错 (6/764) mqqzjut 2010-07-30 2010-09-22 10:05:10 by qphll
[QE(Pwsc ] 【求助】怎样在gOpenMol显示计算得到的电荷密度立体图(如图) (3/1404) identation 2010-09-21 2010-09-21 15:59:01 by 锐利的碎片
[QE(Pwsc ] 【求助】pwscf做计算，编译器的选择 (5/1052) dndxwoaini 2010-09-19 2010-09-20 22:30:01 by totem
[QE(Pwsc ] 【原创】跟头,PWSCF对磁性体系介电常数的计算之不可行 (2/690) identation 2010-09-11 2010-09-20 20:03:33 by robet1991
[QE(Pwsc ] 【求助】请教:声子计算收敛性与原子位置有关么?    ( 1 2 ) (10/1972) identation 2010-09-18 2010-09-20 19:37:20 by ylli
[QE(Pwsc ] 【求助】关于PWSCF介电常数和声子谱的计算 (7/2962) identation 2010-09-11 2010-09-14 18:12:29 by goldenfisher
[QE(Pwsc ] 【求助】50金币求Sr Ti Mn和O的ABINIT的GGA赝势转化成的PWSCF_UPF形式 (2/403) identation 2010-09-11 2010-09-12 12:27:52 by identation
[QE(Pwsc ] 【求助】计算 (评阅+1) (9/812) newton3915 2010-06-12 2010-09-11 08:43:52 by zhuguomin1
[QE(Pwsc ] 【求助】PWSCF 是否是免费的第一性原理软件 (2/952) sss3012 2010-09-08 2010-09-08 10:23:14 by zzy870720z
[QE(Pwsc ] 【求助】用pwscf做neb计算时出现错误 (0/322) 杜海芹 2010-09-07 2010-09-07 22:30:11 by 杜海芹
[QE(Pwsc ] 【求助】请问谁有PWS比较详细的教程？ (5/1179) 改王之王 2010-09-04 2010-09-06 22:24:00 by 改王之王
[QE(Pwsc ] 【求助】基本概念的划分 (3/1793) byin 2010-05-06 2010-09-06 22:18:07 by 马丽娟
[QE(Pwsc ] 【求助】虚频和软模是一回事么？    ( 1 2 ) (19/3351) identation 2010-04-25 2010-09-06 21:03:13 by ylli
[QE(Pwsc ] 【求助】pwscf中关于bandgap的问题 (3/769) zhuguomin1 2010-08-02 2010-09-06 20:44:45 by ylli
[QE(Pwsc ] 【求助】zasr='simple'是什么意思 (1/2809) zhl2967 2010-09-05 2010-09-05 18:13:28 by ylli
[QE(Pwsc ] 【求助】pwscf的若干问题 (4/1211) enola 2010-08-31 2010-09-03 16:17:13 by enola
[QE(Pwsc ] 【求助】计算态密度步骤是否有问题 ？？ (3/910) zhuguomin1 2010-08-24 2010-09-03 16:08:56 by zhuguomin1
[QE(Pwsc ] 【求助】为什么我计算又出错？？？？？ (3/416) zhuguomin1 2010-08-29 2010-09-02 22:56:34 by lono75
[QE(Pwsc ] 【求助】我的能带很特殊吗？？ (7/656) zhuguomin1 2010-08-31 2010-09-02 11:16:06 by wenjlu
[QE(Pwsc ] 【求助】pwscf 能带计算    ( 1 2 ) (评阅+1) (16/1686) 风轻云淡7 2010-08-25 2010-08-31 21:32:36 by 风轻云淡7
[QE(Pwsc ] 【求助】pwscf中的问题 (4/1250) 风轻云淡7 2010-08-29 2010-08-31 19:53:51 by dxcharlary
[QE(Pwsc ] 【求助】自洽计算的问题 (4/848) 风轻云淡7 2010-08-30 2010-08-31 09:32:21 by 风轻云淡7
[QE(Pwsc ] 【已解决】请教一下关于ecut、kpoint和degauss的设定 (1/1405) identation 2010-08-29 2010-08-30 15:09:25 by identation
[QE(Pwsc ] 【原创】The meaning of nband    ( 1 2 ) (评阅+3) (17/2883) xirainbow 2009-12-22 2010-08-29 21:32:55 by 风轻云淡7
[QE(Pwsc ] 【求助】请教大家fhi2upf转换过程参数如何设置？ (1/692) didi5158 2010-08-27 2010-08-28 22:23:02 by goldenfisher
[QE(Pwsc ] 【求助】大家说一下，计算前的测试。 (3/486) didi5158 2010-08-24 2010-08-25 11:05:23 by wangla
[QE(Pwsc ] 【求助】用哪些方法可以比较相同原子不同位置的反应活性 (2/303) zhuguomin1 2010-08-23 2010-08-25 07:52:50 by zhuguomin1
[QE(Pwsc ] 【求助】又没有软件啥的可以把bandstructure的结果转换成dos的 (5/491) zhuguomin1 2010-08-19 2010-08-23 19:27:09 by zhuguomin1
[QE(Pwsc ] 【求助】结构优化不收敛或是收敛太慢，怎么办？ (8/4546) didi5158 2010-07-16 2010-08-20 16:19:03 by dxcharlary
[QE(Pwsc ] 【求助】bandstructure 和 DOS出现矛盾结果 (9/836) zhuguomin1 2010-08-14 2010-08-17 16:24:34 by zhuguomin1
[QE(Pwsc ] 【求助】pwscf运行出错 (2/1177) sg18408926 2010-08-17 2010-08-17 15:32:07 by sg18408926
[QE(Pwsc ] 【求助】怎样改变搜索步长 (6/760) zhuguomin1 2010-08-12 2010-08-14 11:30:18 by goldenfisher
[QE(Pwsc ] 【求助】计算结果出现情况！！ (3/316) zhuguomin1 2010-08-10 2010-08-11 14:26:18 by zhuguomin1
[QE(Pwsc ] 【求助】pwscf结构优化中结果出的怪异啊    ( 1 2 ) (16/2077) zhuguomin1 2010-07-31 2010-08-02 11:56:04 by zhuguomin1
[QE(Pwsc ] 【求助】pwscf 关于优化结构的问题 (3/620) zhuguomin1 2010-07-31 2010-07-31 09:46:30 by condensed
[QE(Pwsc ] 【求助】关于收敛的问题 (3/716) mqqzjut 2010-07-30 2010-07-30 17:16:25 by goldenfisher
[QE(Pwsc ] 【求助】结构优化计算了几天，一直不停止，请大家帮忙！    ( 1 2 ) (15/1597) didi5158 2010-07-29 2010-07-30 11:31:18 by huazhorg
[QE(Pwsc ] 【求助成功】结构优化过程中遇到了一些问题，请大家帮助！ (7/1353) didi5158 2010-07-25 2010-07-27 14:59:32 by didi5158
[QE(Pwsc ] 【求助】PWSCF是否支持杂化泛函？ (4/1918) identation 2010-07-22 2010-07-23 10:21:12 by netx_ray
[QE(Pwsc ] 【求助】请教大家如何计算构型在溶液或熔融体环境中的振动？ (0/239) didi5158 2010-07-20 2010-07-20 15:40:43 by didi5158
[QE(Pwsc ] 【求助】PWSCF (2/442) qphll 2010-07-20 2010-07-20 12:30:54 by 子虚乌有5388
[QE(Pwsc ] 【求助】求助QUANTUM-ESPRESSO的使用说明 (6/3050) 学员UKbkc5 2010-07-07 2010-07-19 16:25:01 by 锐利的碎片
[QE(Pwsc ] 【求助】生成赝势 (4/1114) 子虚乌有5388 2010-06-28 2010-07-18 21:27:36 by lono75
[QE(Pwsc ] 【求助】PWscf并行设置 (4/963) 暖秋 2010-07-04 2010-07-06 15:13:04 by xirainbow
[QE(Pwsc ] 【求助】PW计算速度 (5/887) 暖秋 2010-06-30 2010-07-01 17:32:44 by 暖秋
[QE(Pwsc ] 【求助】赝势的测试 (5/1157) 子虚乌有5388 2010-06-30 2010-06-30 15:43:45 by goldenfisher
[QE(Pwsc ] 【求助】如何分析ph.x计算振动频率的结果 (4/1108) huazhorg 2010-06-28 2010-06-29 18:27:07 by huazhorg
[QE(Pwsc ] 【其他】大家来讨论一下 (1/344) 暖秋 2010-06-27 2010-06-29 07:59:53 by hedaors
[QE(Pwsc ] 【求助】关于restart_mode (0/324) 暖秋 2010-06-28 2010-06-28 12:02:21 by 暖秋
[QE(Pwsc ] 【求助】反铁磁态下计算声子 (1/294) 暖秋 2010-06-27 2010-06-28 11:15:38 by goldenfisher
[QE(Pwsc ] 【求助】氟元素的模守恒赝势 (3/618) 子虚乌有5388 2010-06-27 2010-06-28 11:14:05 by goldenfisher
[QE(Pwsc ] 【求助】PWSCF中将abinit赝势转化成pwscf赝势能的程序怎么用？ (7/1033) identation 2010-06-21 2010-06-28 11:11:22 by goldenfisher
[QE(Pwsc ] 【求助】什么软件可以实现，加电场下计算磁的各向异性能(MAE) (4/1635) sunray55 2010-05-25 2010-06-27 17:35:48 by 暖秋
[QE(Pwsc ] 【求助】如何restart coordinates (2/435) howberg 2010-06-22 2010-06-24 12:21:18 by howberg
[QE(Pwsc ] 【求助】PWSCF中Ti的赝势是不是有问题呢？    ( 1 2 ) (17/1871) identation 2010-06-19 2010-06-23 21:12:40 by goldenfisher
[QE(Pwsc ] 【讨论】讨论使用vasp超软赝势参数生成pwscf超软赝势文件的可行性 (评阅+2) (6/2192) 灯塔守望者 2010-06-22 2010-06-23 19:57:20 by 灯塔守望者
[QE(Pwsc ] 【求助】Hf-pbe赝势 (4/456) enola 2010-06-21 2010-06-22 21:24:22 by chrinide
[QE(Pwsc ] 【分享】Different types of PP can be mixed (评阅+2) (0/306) xirainbow 2010-06-21 2010-06-21 20:19:19 by xirainbow
[QE(Pwsc ] 【求助】Si-SiO2结构动力学模拟 (1/531) enola 2010-06-16 2010-06-16 12:33:35 by valenhou001
[QE(Pwsc ] 【求助】GUI (3/500) newton3915 2010-06-12 2010-06-13 20:06:35 by enola
[QE(Pwsc ] 【求助】求助pwscf的Zn，In，Ga原子的LDA模守恒赝势 (7/1438) niuli 2010-06-13 2010-06-13 17:25:38 by niuli
[QE(Pwsc ] 【其他】PWscf VdW 修正与CPMD 比较！ (1/940) howberg 2010-06-11 2010-06-12 16:59:56 by goldenfisher
[QE(Pwsc ] 【分享】pwscf模拟水分子 (5/1192) enola 2010-06-05 2010-06-10 23:07:25 by howberg
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