24小时热门版块排行榜    

申请当版主 | 存档区 |应助排行|1ST强帖排行 小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » QE(Pwscf) 订阅

管理团队 (金币库 94057.7 充值 )

主管区长：
月只蓝小红豆
主管版主：
漫天飘雪蛋蛋小童鞋franch

杰出贡献者

专家顾问：
souledge卡开发发dxcharlaryjpchou
荣誉版主：
spurzdhloverwuchenwfwuli8aylayl08zxzj05nono2009fegg7502youzhizhezzy870720zuuv2010御剑江湖yjcmwgkliliangfangben_ladengcenwanglaifzx2008ljw4010
荣誉成员：
ym23yjmaxpaynexirainbowwatermallice_rainstudy163minmin_0082003yllipro_junjieellsakingmazuju028zjuerstractorgzqdyouxiazhang668WDD880227y1ding
12347/13首页上一页5678910下一页
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
回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 求助院士们，这个如何合成呀 年年有Paper 2026-01-02 刚刚
[QE(Pwsc ] [已完结]PWSCF在用make all编译时出错 (9/1947) lclicong 2014-10-23 2014-11-01 14:44:00 by lclicong
[QE(Pwsc ] [已完结]在用PWscf计算电声子相互作用是，到第三步出错了！ (1/1121) lclicong 2014-10-31 2014-10-31 23:20:42 by linjiahe
[QE(Pwsc ] [已完结]求（a-Ga）面心正交晶格原子坐标    ( 1 2 ) (12/1891) hanyanli0475 2012-01-09 2014-10-27 14:25:39 by 2010412229
[QE(Pwsc ] [已完结]如何在外加电场的情况下计算 极化强度。 (3/1494) 以诚相待 2011-06-27 2014-10-25 08:09:59 by 李天帮
[QE(Pwsc ] [已完结]计算C ecutwfc怎么选 (5/1864) lvyawei 2014-10-16 2014-10-19 12:08:10 by lvyawei
[QE(Pwsc ] [已完结]pp.x 画图报错    ( 1 2 ) (11/1341) lvyawei 2014-10-16 2014-10-19 12:06:24 by lvyawei
[QE(Pwsc ] [已完结]运行bands.x出错 (5/1901) hexin1982 2014-03-17 2014-10-15 13:52:24 by xizheng
[QE(Pwsc ] [已完结]X-crysden安装各种问题 (6/1843) qingeraaa 2013-09-04 2014-10-14 17:36:06 by qingeraaa
[QE(Pwsc ] [已完结]求助Si材料的赝势选取 (4/858) lvyawei 2014-10-13 2014-10-13 18:29:54 by lvyawei
[QE(Pwsc ] [已完结]pwscf si 费米能级 (2/1358) lvyawei 2014-10-13 2014-10-13 15:13:03 by lvyawei
[QE(Pwsc ] [已完结]关于silicene能带计算的问题 (4/1223) hn19870519 2014-10-06 2014-10-08 21:20:48 by liqizuiyang
[QE(Pwsc ] [已完结]关于总能的讨论 (1/484) hexin1982 2014-10-07 2014-10-07 22:08:42 by souledge
[QE(Pwsc ] [已完结]QE软件计算电声子耦合，最后一步T_c出现NaN，什么原因呢？ (6/2391) njdxllwl 2014-01-11 2014-09-26 14:26:45 by dx0620
[QE(Pwsc ] [已完结]vasp neb 和 pwscf neb有什么不同呢？ (2/1218) gaussian08 2014-09-25 2014-09-25 23:08:19 by hakuna
[QE(Pwsc ] [已完结]quantum espresso计算实空间中的二阶力常数和三阶力常数 (0/1562) 哈哈猪2 2014-09-23 2014-09-23 19:09:14 by 哈哈猪2
[QE(Pwsc ] 关于计算HSE和GW的主机配置    ( 1 2 ) (11/1889) daofengwalan 2014-09-21 2014-09-22 20:13:17 by pangrui1985
[QE(Pwsc ] 关于spin-orbit coupling 计算问题 (0/1128) 死神冥舞 2014-09-21 2014-09-21 18:10:38 by 死神冥舞
[QE(Pwsc ] 分享从断点开始进行声子计算的处理方法 (5/981) gemucai 2012-07-02 2014-09-07 07:19:49 by qingeraaa
[QE(Pwsc ] 有关结构优化的一个问题 (4/935) hexin1982 2014-08-31 2014-09-04 23:30:24 by dxcharlary
[QE(Pwsc ] 为什么PROJWFC输出的波函数系数都是实数 (8/1733) pangrui1985 2014-08-15 2014-09-04 00:06:59 by KalaShayminS
[QE(Pwsc ] [已完结]新手计算晶格常数上的问题 (5/2768) peter10373 2014-08-05 2014-08-25 22:37:25 by peter10373
[QE(Pwsc ] pwscf优化和计算步骤的问题 (1/1435) slaaack 2014-06-01 2014-08-21 07:15:42 by zqclyyq
[QE(Pwsc ] [已完结]scf.in文件的问题 (2/1286) 哈哈猪2 2014-08-16 2014-08-17 15:18:33 by 哈哈猪2
[QE(Pwsc ] [已完结]程序莫名停止 (2/643) kunlun 2014-08-14 2014-08-16 08:22:15 by kunlun
[QE(Pwsc ] [已完结]pwscf接着算 (1/527) humeng0811 2014-07-27 2014-08-15 18:51:00 by souledge
[QE(Pwsc ] [已完结]已经按了quantum-espresso5.0.2，现在要安装5.1，那该怎么做呢    ( 1 2 ) (10/1910) 317781010 2014-05-25 2014-08-12 07:05:17 by liqizuiyang
[QE(Pwsc ] [已完结]espresso安装完成之后怎么用呢， (3/608) 317781010 2014-05-20 2014-08-12 07:03:11 by liqizuiyang
[QE(Pwsc ] [已完结]【求助】关于PWSCF结构优化效率低的问题    ( 1 2 ) (12/2146) chinagoodnes 2014-07-26 2014-08-05 23:31:23 by chinagoodnes
[QE(Pwsc ] [已完结]pwscf并行计算时总是隔一段时间重新开始 (5/1783) cj4566 2012-07-10 2014-08-03 14:13:42 by humeng0811
[QE(Pwsc ] [已完结]pwscf如何设置nelec (3/993) WDD880227 2014-07-31 2014-08-02 01:11:12 by KalaShayminS
[QE(Pwsc ] 关于PDOS画图 (2/1246) daofengwalan 2014-06-22 2014-07-28 12:45:34 by yeahgyz
[QE(Pwsc ] 超晶格的K点路径 (3/1006) daofengwalan 2014-07-18 2014-07-28 06:27:18 by legodgz
[QE(Pwsc ] [已完结]PWSCF算拉曼只能用GGA吗 (0/453) beyondstar 2014-07-21 2014-07-21 08:13:58 by beyondstar
[QE(Pwsc ] [已完结]quantum-espresso（原先叫pwscf）安装问题 (8/2187) 317781010 2014-05-18 2014-07-20 07:37:05 by 哈哈猪2
[QE(Pwsc ] pwscf 如何计算MoS2的能带呀各位？ (4/1040) 吉光片羽123 2014-03-23 2014-07-18 05:25:53 by 吉光片羽123
[QE(Pwsc ] [已完结]xcrysden安装启动出线语法问题 (0/353) 茶味果冻 2014-07-15 2014-07-15 10:45:54 by 茶味果冻
[QE(Pwsc ] [已完结]请问大家有用Pwscf做过NEB的么？cineb是不是非常慢？ (0/771) ldxdwn 2014-07-04 2014-07-04 18:42:40 by ldxdwn
[QE(Pwsc ] 氧分子的能量如何使用DFT计算    ( 1 2 3 ) (24/4834) cjxxjc729 2014-04-28 2014-07-04 18:15:45 by cjxxjc729
[QE(Pwsc ] [已完结]pwscf输出文件中没有Fermi能级？？？ (2/1235) huangpu2009 2014-06-30 2014-06-30 19:36:27 by huangpu2009
[QE(Pwsc ] [已完结]quantum-espresso 怎么优化石墨烯晶格常数 (5/4543) chuanghua304 2014-06-26 2014-06-30 09:09:00 by chuanghua304
[QE(Pwsc ] [已完结]电声耦合计算的alpha2F.dat结果 (4/1551) lclrabbit 2014-06-03 2014-06-24 10:05:54 by liutaifeng
[QE(Pwsc ] [已完结]如何用Xcrysden生成可以像vesta一样的cif文件。在线等回复。。。。。。。。。谢谢谢 (5/1892) dunchaochao 2013-08-01 2014-06-19 09:26:33 by 飞翔……
[QE(Pwsc ] [已完结]PWSCF中的磁矩问题 (2/1095) pangrui1985 2014-06-12 2014-06-16 12:41:05 by pangrui1985
[QE(Pwsc ] vc-relax : hydrostatic pressure (4/786) d98222003 2014-06-13 2014-06-13 12:57:55 by d98222003
[QE(Pwsc ] [专家] 【分享】PWscf 4.3正式版发布    ( 1 2 ) (评阅+3) (18/2307) souledge 2011-04-02 2014-06-11 13:29:42 by Brilliantly
[QE(Pwsc ] [已完结]espresso中CPMD温度漂移的非常严重如何解决，求高人指点。 (0/608) Trouton 2014-06-05 2014-06-05 22:07:48 by Trouton
[QE(Pwsc ] [已完结]对EOS测试收敛和加压计算的疑问 (2/577) pariah 2012-06-11 2014-06-04 06:39:46 by 大海12345
[QE(Pwsc ] 关于pwscf进行优化的问题 (5/1485) daofengwalan 2014-05-19 2014-06-03 00:46:02 by padian
[QE(Pwsc ] [已完结]请问路过的大神，pwscf自洽计算中estimated scf accuracy是什么东西？ (1/646) greylight 2014-05-29 2014-05-30 09:47:37 by greylight
[QE(Pwsc ] [已完结]各路大神，pwscf计算能带，为什么要先scf再bands，二者有什么联系吗？ (7/1094) greylight 2014-05-24 2014-05-25 10:59:46 by greylight
[QE(Pwsc ] [已完结]如何在Pwscf计算中加入电子温度？ (0/546) Supernova86 2014-05-22 2014-05-22 17:31:21 by Supernova86
[QE(Pwsc ] [已完结]求帮忙啊 运行bands.x错误    ( 1 2 ) (10/933) yr861109 2013-04-13 2014-05-22 08:15:45 by 317781010
[QE(Pwsc ] 我打算安装qe-gipaw,程序需要我的认证是什么意思？ (10/1033) 小李飞刀415 2014-05-21 2014-05-21 18:26:27 by xuxiuling
[QE(Pwsc ] 装了espresso之后发现，这个东西就在ubuntu软件中心    ( 1 2 ) (14/3286) gleerat 2012-07-10 2014-05-21 18:18:52 by 卡开发发
[QE(Pwsc ] [已完结]XCrySDen安装求助! (4/1789) hexin1982 2014-04-07 2014-05-21 09:09:25 by 317781010
[QE(Pwsc ] [已完结]运行PWGUI时，出现以下错误信息，什么原因内？请指教 (1/600) huhq 2014-05-02 2014-05-19 16:43:03 by 317781010
[QE(Pwsc ] [已完结]calculation = 'md' / 'relax' 有什么分别？ (0/737) ccmin4 2014-05-16 2014-05-16 13:32:43 by ccmin4
[QE(Pwsc ] [已完结]请教建模的问题（slab模型） (1/1549) padian 2014-05-14 2014-05-15 15:24:17 by airuiyuan
[QE(Pwsc ] [已完结]画出的能带图打不开 (5/1130) hexin1982 2014-05-13 2014-05-14 10:27:55 by hexin1982
[QE(Pwsc ] [已完结]新手求助一个quantum-espresso的使用问题！    ( 1 2 ) (13/2933) wdaobin 2014-04-21 2014-05-09 15:12:30 by liqizuiyang
[QE(Pwsc ] [已完结]PWscf的费米能级 (1/2221) daofengwalan 2014-05-08 2014-05-09 13:50:46 by souledge
[QE(Pwsc ] 请问QE的dos.x计算的结果 (4/1935) daofengwalan 2014-05-08 2014-05-09 13:48:10 by souledge
[QE(Pwsc ] [已完结]Quamtun Espresso 用Atomic模块的ld1.x程序生成PAW赝势，如何设置投影子？ (0/875) Supernova86 2014-05-08 2014-05-08 18:28:18 by Supernova86
[QE(Pwsc ] [已完结]调试PWscf程序时出现以下错误信息，请高手帮忙    ( 1 2 ) (10/1757) huhq 2014-05-01 2014-05-07 17:38:10 by huhq
[QE(Pwsc ] [已完结]用VC-RELAX求解Lattice Constant (5/1089) padian 2014-04-29 2014-05-04 09:35:38 by padian
[QE(Pwsc ] [已完结]计算费米面时如何选择最优的网格（怎样设置MP网格的参数，使网格最优） (2/305) Ireson 2014-05-02 2014-05-02 19:31:35 by Ireson
[QE(Pwsc ] [已完结]自己设了一个.pw.in文件,但是运行的时候出现eletrons的错误 求指教 (3/1689) ldxdwn 2014-04-30 2014-04-30 16:26:12 by ldxdwn
[QE(Pwsc ] 虚晶近似方法得到的赝势怎么用？如何修改相应的in文件中的原子位置和原子种类？ (5/1680) fyuewen 2012-08-24 2014-04-30 06:26:55 by fyuewen
[QE(Pwsc ] [已完结]如何通过QE的输入文件大致判定其所需的运行时间？ (1/397) xueshichuan 2014-04-18 2014-04-29 08:47:48 by gemucai
[QE(Pwsc ] Pwscf的set_dft_value (1)？？ (0/302) daofengwalan 2014-04-26 2014-04-26 22:24:58 by daofengwalan
[QE(Pwsc ] [已完结]请教一个最低能量的问题    ( 1 2 ) (16/1282) padian 2014-04-23 2014-04-24 22:01:19 by padian
[QE(Pwsc ] [已完结]pwscf的AIMD参数 (8/3349) c_chi 2014-04-18 2014-04-21 20:49:58 by c_chi
[QE(Pwsc ] pwscf计算收敛太慢 (5/1275) zsjan 2014-04-19 2014-04-20 02:29:18 by huxiao.gl
[QE(Pwsc ] 【求助】第一原理分子动力学都能计算什么性质呢？    ( 1 2 ) (14/2840) identation 2010-05-19 2014-04-17 17:51:42 by 叶仙儿
[QE(Pwsc ] [专家] 建立石墨烯（Graphene）的模型 (26/15028) souledge 2012-01-25 2014-04-17 07:13:26 by ice_burg
[QE(Pwsc ] [已完结]QE GPU14.03 编译错误 (0/1291) xueshichuan 2014-04-03 2014-04-03 23:18:11 by xueshichuan
[QE(Pwsc ] [已完结]哪里能够下载Si.vbc.UPF文件? (5/1382) hexin1982 2014-03-11 2014-04-03 21:20:29 by dxcharlary
[QE(Pwsc ] [已完结]QuantumEspresso能做GW计算吗？    ( 1 2 ) (10/3039) lchchl 2014-03-28 2014-04-01 22:30:46 by liqizuiyang
[QE(Pwsc ] [已完结]自旋多样性和frequency analysis (0/362) 骑英奔腾 2014-03-30 2014-03-30 21:52:52 by 骑英奔腾
[QE(Pwsc ] [已完结]pwscf4.3.2画能带图    ( 1 2 ) (14/3322) lbbz323 2011-11-02 2014-03-30 14:47:05 by firefly91
[QE(Pwsc ] [已完结]QE_GPU加速的使用范围 (1/1277) xueshichuan 2014-03-24 2014-03-29 14:07:10 by goldxmc
[QE(Pwsc ] [已完结]关于ibrav的问题？ (0/541) ridge8888 2014-03-26 2014-03-26 15:26:35 by ridge8888
[QE(Pwsc ] [已完结]QE5.0.2 relax弛豫计算 收敛过程加速 如何调整参数 参数及其物理意义 (2/1305) xueshichuan 2014-03-21 2014-03-23 21:08:50 by xueshichuan
[QE(Pwsc ] [已完结]求QE5.0.2的各种输入文件做测试 (0/677) xueshichuan 2014-03-22 2014-03-22 10:42:35 by xueshichuan
[QE(Pwsc ] [已完结]QE PWscf pw-gpu 计算速度 终止条件 收敛速度 (0/740) xueshichuan 2014-03-20 2014-03-20 18:48:01 by xueshichuan
[QE(Pwsc ] [已完结]运行pw-gpu 结果好像不正确 个人也不会读输出文件 不清楚具体含义 请大神指点 (0/724) xueshichuan 2014-03-18 2014-03-18 22:10:40 by xueshichuan
[QE(Pwsc ] [已完结]QE 结果程序正确性检查 (0/286) xueshichuan 2014-03-18 2014-03-18 19:10:43 by xueshichuan
[QE(Pwsc ] [已完结]si.anh_G这个输出文件输出的是什么呢 (0/281) 灿烂的幸福 2014-03-16 2014-03-16 12:19:50 by 灿烂的幸福
[QE(Pwsc ] [已完结]指令Debye.x不能使用是怎么回事 (0/246) 灿烂的幸福 2014-03-06 2014-03-06 14:51:21 by 灿烂的幸福
[QE(Pwsc ] [已完结]q-mesh 和 k-mesh 有什么关系呢？q点坐标如何设置？ (2/1111) voleyes 2014-02-08 2014-03-03 10:05:29 by voleyes
[QE(Pwsc ] [已完结]计算能带时怎么选择k点 (2/1890) rnchen 2014-02-26 2014-02-26 22:45:36 by rnchen
[QE(Pwsc ] [已完结]赝势中原子的软硬指的是什么？ (5/1683) 111hzs 2014-02-15 2014-02-24 09:40:57 by 甲斐之虎
[QE(Pwsc ] 用xcrysden处理pw的结果出错 (0/597) shenjune 2014-02-17 2014-02-17 15:31:34 by shenjune
[QE(Pwsc ] [已完结]关于QE的输入文件的默认calculation类型 (5/801) shenjune 2014-02-15 2014-02-16 14:10:24 by shenjune
[QE(Pwsc ] [已完结]在获取密集网络格点中kvecs_FS.in文件怎么写？ (0/293) 灿烂的幸福 2014-02-15 2014-02-15 09:14:49 by 灿烂的幸福
[QE(Pwsc ] [已完结]怎么由QWscf输出文件写出输入文件，求解答。 (4/1164) 灿烂的幸福 2014-01-16 2014-02-09 10:47:46 by 灿烂的幸福
[QE(Pwsc ] 有關GaAs 吸收頻譜計算 (0/322) bob08151990 2014-01-23 2014-01-23 14:21:03 by bob08151990
[QE(Pwsc ] [已完结]QE relax 报错 (9/1895) 阚敏 2014-01-22 2014-01-23 13:40:38 by 阚敏
[QE(Pwsc ] [已完结]怎么将QWscf的nscf.out文件转换成BoltzTraP的输入文件 (2/423) 灿烂的幸福 2014-01-16 2014-01-17 08:50:04 by 灿烂的幸福
[QE(Pwsc ] [已完结][关贴]pw并行运算 (2/502) ridge8888 2014-01-12 2014-01-13 10:49:44 by 刘仕晨
12347/13首页上一页5678910下一页
相关版块跳转
查看