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[热点] 26药学专硕105500求调剂 喽哈加油 2026-04-16 刚刚
[QE(Pwsc ] [已完结]求助：relax计算无故停止了！！！ (7/1222) cj4566 2012-08-24 2012-08-26 13:15:12 by 043114076
[QE(Pwsc ] [已完结]PWSCF在哪里设置lapack？再问一句声子谱对角化出错是lapack的问题吗？ (4/1276) gemucai 2012-07-11 2012-08-20 11:11:01 by souledge
[QE(Pwsc ] degauss的收敛    ( 1 2 ) (13/2855) gemucai 2012-05-31 2012-08-17 11:56:57 by gemucai
[QE(Pwsc ] [已完结]Quantum-ESPRESSO4.3安装问题，求助！ (4/1638) stonezhoujun 2012-08-14 2012-08-16 02:14:49 by tangosnow
[QE(Pwsc ] SLAB结构优化的收敛标准    ( 1 2 ) (15/1761) handsome_yj 2012-08-10 2012-08-15 10:39:51 by gemucai
[QE(Pwsc ] [已完结]请问Pwscf可以在单机上运行吗 (4/1132) xx2008 2011-10-12 2012-08-09 06:23:43 by gemucai
[QE(Pwsc ] [关贴]【分享】QUANTUM ESPRESSO(PWscf)各模块的原理及其用法 (30/8558) oulihui666 2010-02-03 2012-08-06 06:50:49 by 天气就是风景
[QE(Pwsc ] [已完结]如何产生Sr的自旋-轨道耦合的PBE赝势    ( 1 2 ) (12/2551) 学员CkImlJ 2011-05-25 2012-08-05 16:12:46 by fyuewen
[QE(Pwsc ] [已完结]计算频率出错 (3/714) handsome_yj 2012-08-03 2012-08-04 09:51:15 by handsome_yj
[QE(Pwsc ] [已完结]PWSCF 中赝势的若干问题 (9/1167) 阿猫158 2012-07-26 2012-07-28 19:10:10 by 阿猫158
[QE(Pwsc ] [已完结]pwscf计算integrated charge出错及不收敛    ( 1 2 ) (13/2543) cj4566 2012-07-21 2012-07-24 06:31:43 by cj4566
[QE(Pwsc ] [已完结]pwscf 优化了单个分子之后 怎么分析homo lumo等轨道？ (8/1865) topten-gg 2012-01-27 2012-07-23 11:33:51 by frank_zhan
[QE(Pwsc ] pwscf有哪些论坛？ (4/1135) fyuewen 2012-07-19 2012-07-22 13:35:08 by fyuewen
[QE(Pwsc ] PW test 学习 (评阅+3) (1/1935) 043114076 2012-05-23 2012-07-20 20:37:58 by ifmc1234
[QE(Pwsc ] 【求助】pwscf并行 (7/2161) newton3915 2010-11-23 2012-07-19 16:53:29 by fyuewen
[QE(Pwsc ] [已完结]请问用pwscf可以计算光学性质吗？ (8/2614) hanyanli0475 2012-01-14 2012-07-18 18:31:43 by tangosnow
[QE(Pwsc ] [已完结]pwscf 拉曼光谱计算只能用LDA的PZ    ( 1 2 ) (10/2353) minmin_0082003 2012-03-01 2012-07-10 01:46:08 by tangosnow
[QE(Pwsc ] [已完结]用自己生成的赝势算能带效果很好，算声子却一团糟    ( 1 2 ) (11/2106) gemucai 2012-04-07 2012-07-09 11:12:06 by souledge
[QE(Pwsc ] [已完结]求助Quantum-ESPRESSO5.0 安装问题 (2/1508) 花无刺 2012-07-08 2012-07-09 10:17:20 by 花无刺
[QE(Pwsc ] [已完结]TiO2优化 (3/982) yanglina062 2012-07-06 2012-07-07 14:47:23 by frank_zhan
[QE(Pwsc ] [已完结]pwscf 差分电荷密度 (4/1481) weixp2008 2012-05-06 2012-07-07 12:40:30 by frank_zhan
[QE(Pwsc ] 【求助】pwscf怎样计算介电常数和波恩有效电荷    ( 1 2 ) (13/4247) zhl2967 2010-04-12 2012-07-07 01:20:41 by tangosnow
[QE(Pwsc ] [已完结]求一个pwscf软件包 (9/1421) fyh987 2012-06-20 2012-07-04 08:44:23 by hanyanli0475
[QE(Pwsc ] [已完结]计算NMR中出现的问题 (3/1198) tangosnow 2012-06-12 2012-07-04 04:58:23 by tangosnow
[QE(Pwsc ] 【求助】pwgui安装 (21/5266) newton3915 2010-11-22 2012-06-29 09:17:32 by newton3915
[QE(Pwsc ] [已完结]pwscf 纯菜鸟弱问关于pp.x和能带图 (6/1548) volcano93 2012-06-25 2012-06-27 17:05:03 by volcano93
[QE(Pwsc ] [已完结]求Au原子模守恒赝势 (8/2322) newton3915 2012-06-23 2012-06-27 08:57:26 by longchzh120
[QE(Pwsc ] [已完结]LDA+U遇到的一个奇怪的问题？？？    ( 1 2 ) (14/2882) hanyanli0475 2012-06-09 2012-06-26 00:18:25 by ChemiAndy
[QE(Pwsc ] [已完结]Quntum espresso “relax” 计算出错    ( 1 2 ) (11/1659) yanglina062 2012-05-23 2012-06-25 14:25:12 by yanglina062
[QE(Pwsc ] 【求助完结】Au原子的磁性计算为0，为什么不是1呢？求大侠解答 (9/2039) minmin_0082003 2011-01-13 2012-06-22 17:11:22 by huazhorg
[QE(Pwsc ] 【求助】pwscf结构优化结果 (4/3274) sidney_lz 2010-11-29 2012-06-19 12:48:36 by tongji888
[QE(Pwsc ] [已完结]请问谁有碳的LDA-Troullier-Martin的模守恒赝势 (0/381) 学员UKbkc5 2012-06-18 2012-06-18 10:36:46 by xijinyang
[QE(Pwsc ] 计算结果总是跟以前弄串 (3/489) gemucai 2012-06-07 2012-06-08 09:48:17 by gemucai
[QE(Pwsc ] [已完结]是否有软件可实现沿PWscf计算得到的某一声子振动方向来调节晶格中的原子位置 (5/1492) just_play 2012-06-05 2012-06-08 00:57:33 by condensed
[QE(Pwsc ] 【求助】pwscf 主页赝式中 镍的最外层为什么4s轨道上没有电子 (7/1371) minmin_0082003 2011-03-24 2012-06-05 18:46:04 by tangosnow
[QE(Pwsc ] [已完结]InGaN电荷密度的分析？？？ (1/505) hanyanli0475 2012-06-04 2012-06-04 18:08:50 by xueht987
[QE(Pwsc ] [已完结]怎样得到最终的electron-phonon coupling constant？ (0/859) feierxide 2012-06-02 2012-06-02 18:40:09 by feierxide
[QE(Pwsc ] 请教pwscf计算吸附的问题 (4/1296) cj4566 2012-05-30 2012-05-31 12:32:58 by cj4566
[QE(Pwsc ] 关于QE5.0 (2/628) ridge8888 2012-05-29 2012-05-31 09:14:32 by huazhorg
[QE(Pwsc ] [已完结]pwscf 计算带电缺陷，如何设定体系的电子数目？设定什么参数？谢谢    ( 1 2 ) (14/2102) qinform 2012-05-16 2012-05-28 16:12:37 by minmin_0082003
[QE(Pwsc ] [已完结]Electric dielectri tensor 和 折射率的关系 (2/568) pariah 2012-05-18 2012-05-21 16:56:17 by 贺仪
[QE(Pwsc ] [已完结]求助关于PWscf赝势的选择 (7/2351) just_play 2012-04-01 2012-05-19 22:53:39 by tangosnow
[QE(Pwsc ] [已完结]电荷密度    ( 1 2 ) (15/2389) ling0ling 2012-04-08 2012-05-19 22:06:53 by hanyanli0475
[QE(Pwsc ] [已完结]求助Ca,Sr,Mn,O四种元素的模守恒赝势 (6/1509) whw19850730 2012-05-03 2012-05-15 15:25:18 by huazhorg
[QE(Pwsc ] 【求助】PW的超软赝势可否计算体系的红外光谱和NMR谱呢？    ( 1 2 ) (15/1940) identation 2010-04-24 2012-05-14 08:38:10 by tangosnow
[QE(Pwsc ] 【求助成功】PWSCF计算x射线谱    ( 1 2 ) (12/1914) 子虚乌有5388 2010-03-15 2012-05-07 01:24:46 by tangosnow
[QE(Pwsc ] [已完结]关于PWscf中的位置坐标设置问题    ( 1 2 ) (15/2025) 王金荣1987 2012-04-25 2012-04-28 15:56:42 by gemucai
[QE(Pwsc ] [已完结]pw中matdyn.in里k点的设置问题 (7/2134) 冰雨雾 2012-04-23 2012-04-27 11:05:19 by gemucai
[QE(Pwsc ] [已完结]简单的问题，看看偶的设置是否正确 (1/541) minmin_0082003 2012-04-12 2012-04-13 15:30:14 by ridge8888
[QE(Pwsc ] [已完结]关于pwscf的total energy (7/1544) pariah 2012-04-11 2012-04-12 12:32:17 by pariah
[QE(Pwsc ] [已完结]pwgui安装问题？    ( 1 2 ) (13/2858) jfgood 2012-03-10 2012-04-10 16:20:18 by jfgood
[QE(Pwsc ] [已完结]求用espresso4.3.2版本计算neb范例 (0/1859) cailu007 2012-04-10 2012-04-10 11:44:14 by cailu007
[QE(Pwsc ] [已完结]relax计算停住了。大家看看是怎么回事    ( 1 2 3 ) (24/1791) pariah 2012-04-06 2012-04-09 15:32:17 by pariah
[QE(Pwsc ] [已完结]用Xcrysden制作原子振动的动画的问题    ( 1 2 ) (16/3059) gemucai 2011-05-19 2012-04-08 06:54:48 by gemucai
[QE(Pwsc ] [已完结]pwscf 优化错误 diagonalization (DSYGV*) failed    ( 1 2 ) (11/1286) minmin_0082003 2012-02-27 2012-04-05 10:16:33 by xwu10
[QE(Pwsc ] 【求助】求quantum-espresso使用方法    ( 1 2 ) (11/5060) dndxwoaini 2010-09-09 2012-04-04 19:15:55 by gkf高
[QE(Pwsc ] [已完结]求教：对于轻原子，B，C，N之类的。pwscf能做全电子计算么？ (2/464) lowsfer 2012-04-01 2012-04-04 16:00:36 by gemucai
[QE(Pwsc ] [已完结]pwscf 做完nscf之后 找不到charge-density.xml 也就没法做DOS了 这是怎么回事啊 (2/756) topten-gg 2012-04-02 2012-04-03 20:22:54 by hanyanli0475
[QE(Pwsc ] [已完结]奇怪的scf收敛问题 (0/290) 043114076 2012-03-27 2012-03-27 15:03:30 by 043114076
[QE(Pwsc ] 关于WanT算输运 (4/680) newton3915 2012-03-22 2012-03-22 19:05:47 by uuv2010
[QE(Pwsc ] [已完结]话说pwscf可以做布局分析么 (1/435) minmin_0082003 2012-02-29 2012-03-22 15:48:57 by huazhorg
[QE(Pwsc ] [已完结]PWSCF在安装完之后用pwgui运行，马上就stop了，然后出现了错误 (5/1301) zhengjifine 2012-03-05 2012-03-12 21:08:57 by zhengjifine
[QE(Pwsc ] 有设置过lfield的来计算的嘛？ (0/233) enola 2012-03-12 2012-03-12 16:46:34 by enola
[QE(Pwsc ] [已完结]请问：在PWSCF中，优化后晶格参量 bond population and length (1/445) ling0ling 2012-03-10 2012-03-10 15:48:49 by souledge
[QE(Pwsc ] [已完结][关贴]【求助成功】raman intensity 与Raman cross section 是一样的么，如果不是有什么区别 (3/856) minmin_0082003 2012-03-07 2012-03-07 14:38:49 by zhangguangping
[QE(Pwsc ] [已完结]error“ too many bands, or too few plane waves” 怎么纠正 (5/1534) minmin_0082003 2012-02-29 2012-03-05 21:14:26 by 043114076
[QE(Pwsc ] [已完结]求助成功~pwscf 计算结果有虚频，如何解决？附输入输出    ( 1 2 ) (16/2611) minmin_0082003 2012-01-14 2012-03-05 10:18:38 by lowsfer
[QE(Pwsc ] [已完结]求氮化铟单胞的单位为波尔半径原子坐标 (2/414) hanyanli0475 2012-02-24 2012-02-28 10:51:45 by hanyanli0475
[QE(Pwsc ] [已完结]pw运行出错 (8/697) xhzha 2012-02-26 2012-02-28 08:57:41 by gavinliu7390
[QE(Pwsc ] [已完结]pwscf 如何只计算部分体系频率 (0/305) minmin_0082003 2012-02-24 2012-02-24 10:37:32 by minmin_0082003
[QE(Pwsc ] [已完结]新手求教pw算声子譜提示缺少.dyn1文件 (9/2280) xhzha 2012-02-15 2012-02-21 09:44:59 by xhzha
[QE(Pwsc ] [已完结]cp.x 计算介电常数example 30运行的结果，和例子给出的输出不一样 (0/235) hanyanli0475 2012-02-20 2012-02-20 10:17:17 by hanyanli0475
[QE(Pwsc ] [已完结]PWSCF能模拟退火么？ (9/1211) xrhinoceros 2012-02-17 2012-02-18 15:50:00 by goldenfisher
[QE(Pwsc ] 为何用晶格常数的实验值计算声子？    ( 1 2 ) (18/3993) gemucai 2011-12-28 2012-02-18 00:21:53 by souledge
[QE(Pwsc ] [已完结]phonon计算负频，声求和规则处理不好    ( 1 2 ) (10/1456) meng303 2012-02-14 2012-02-16 09:48:35 by meng303
[QE(Pwsc ] [已完结]pwscf如何计算胞内每个原子的各自磁矩？？ (1/626) mermaid1128 2012-02-03 2012-02-03 11:12:03 by mermaid1128
[QE(Pwsc ] 【求助】pwscf输入文件问题    ( 1 2 ) (12/1538) enola 2010-04-04 2012-01-26 17:29:39 by yoghurt117
[QE(Pwsc ] [已完结]求助关于 就算dos时候 nbnds数目的选取 (2/1487) topten-gg 2012-01-18 2012-01-20 17:38:57 by goldenfisher
[QE(Pwsc ] [已完结]大家帮忙给诊断一下这个问题 (3/1146) topten-gg 2012-01-12 2012-01-13 18:52:21 by souledge
[QE(Pwsc ] [已完结]使用pwscf计算这个单胞的话 怎么数单胞中的原子数？ (7/2192) topten-gg 2012-01-03 2012-01-06 10:30:20 by goldenfisher
[QE(Pwsc ] [已完结]若问一下 pw.x计算了si.scf (4/1416) topten-gg 2011-12-23 2011-12-27 23:42:17 by identation
[QE(Pwsc ] [已完结]请教几个关于pwscf的output的问题？谢谢 (3/855) jianying212 2011-12-15 2011-12-22 10:00:44 by jianying212
[QE(Pwsc ] [已完结]计算态密度遇到的问题 (5/1332) hanyanli0475 2011-10-20 2011-12-14 20:16:00 by goldenfisher
[QE(Pwsc ] [已完结]求助Ecut的收敛条件 (0/462) gemucai 2011-12-12 2011-12-12 16:48:32 by gemucai
[QE(Pwsc ] [已完结]pwscf关于K-points的shift的疑问 (2/698) zhy54zhy 2011-11-20 2011-12-12 16:29:12 by gemucai
[QE(Pwsc ] 【求助】pwscf计算得到的能带图很乱 (16/3281) sg18408926 2011-01-15 2011-12-12 16:24:43 by gemucai
[QE(Pwsc ] [已完结]求Sn和O的模守恒赝势 (2/357) 学员H1RkcJ 2011-12-11 2011-12-12 09:33:02 by zw_tju
[QE(Pwsc ] [已完结]求助PWSCF编译安装 (2/698) lostbear 2011-11-26 2011-11-29 01:20:59 by lostbear
[QE(Pwsc ] [已完结]求钼的LDA赝势 (5/1049) gemucai 2011-11-10 2011-11-28 10:13:17 by gemucai
[QE(Pwsc ] 交流一下vc-relax过程中出现的电荷数错误的问题 (3/938) gemucai 2011-11-17 2011-11-17 15:41:59 by meng303
[QE(Pwsc ] 做结构优化时出现的问题，大家有没有碰到过？ (0/338) gemucai 2011-11-17 2011-11-17 10:41:20 by gemucai
[QE(Pwsc ] [已完结]abinit中赝势的含义    ( 1 2 3 ) (22/2942) 改王之王 2011-09-13 2011-11-15 21:52:38 by 改王之王
[QE(Pwsc ] 【求助】关于QHA模块的使用    ( 1 2 ) (17/3282) identation 2010-05-23 2011-11-14 11:14:26 by fzuvivi
[QE(Pwsc ] [已完结]pwscf 提供的In贗势，价电子存在5d电子，我不太明白，什么意思？    ( 1 2 ) (16/2628) hanyanli0475 2011-11-12 2011-11-13 18:23:27 by hanyanli0475
[QE(Pwsc ] 最新计算能带的方法 得出的带隙和实验非常的吻合。 (评阅+5) (9/2968) hanyanli0475 2011-11-11 2011-11-13 09:02:25 by hanyanli0475
[QE(Pwsc ] [已完结]pwscf (1/378) 相寻人间 2011-11-11 2011-11-12 15:00:57 by zzy870720z
[QE(Pwsc ] [已完结]声子计算出错 (3/610) mermaid1128 2011-11-09 2011-11-10 10:55:12 by mermaid1128
[QE(Pwsc ] 计算高对称点频率输出文件为什么没有Mode symmetry？ (3/588) gemucai 2011-11-04 2011-11-10 09:35:00 by gemucai
[QE(Pwsc ] [已完结]BaTiO3小优化程序 (2/369) lufly89 2011-11-09 2011-11-09 18:55:51 by lufly89
[QE(Pwsc ] [已完结]高手指点下，声子谱 (8/1301) w76990480 2011-11-06 2011-11-09 14:24:05 by souledge
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