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[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]band decomposed charge density求助 (0/657) hexin1982 2017-05-02 2017-05-02 22:03:19 by hexin1982
[QE(Pwsc ] 请问如何计算获得化合物的稳定晶体结构？ (1/637) aggungun 2017-04-25 2017-04-25 01:07:56 by syhorchid
[QE(Pwsc ] 求各位大神给点QE使用教程 (3/1437) 毛毛虫的爱 2017-04-08 2017-04-25 00:47:31 by 毛毛虫的爱
[QE(Pwsc ] QE-GPU-5.0.2 (build1)发布 (7/1651) fyuewen 2012-11-28 2017-04-22 06:32:47 by elyiu
[QE(Pwsc ] [已完结]表面吸附结构优化收敛很慢。电子步满600步还没收敛。 (5/2573) applezju 2016-06-13 2017-04-21 15:47:15 by MarineKingP
[QE(Pwsc ] [已完结]pwscf计算费米面出错 (2/1164) 杨寻 2014-04-09 2017-04-20 10:31:29 by 火力悠92
[QE(Pwsc ] [已完结][关贴]Quantum Espresso后处理，输出文件如何时限可视化 (2/4460) aggungun 2017-04-13 2017-04-16 18:57:38 by lz830617
[QE(Pwsc ] [已完结]PWSCF中nscf计算出错"S matrix not positive definite" (3/4865) ZC鑫 2017-04-10 2017-04-10 22:29:32 by ZC鑫
[QE(Pwsc ] [已完结]qe-4.3.2版本计算NEB时用pw.x运行，结果出错 (2/1452) shuidexixi 2017-02-23 2017-04-05 15:24:42 by 张玲海
[QE(Pwsc ] [已完结]在CP运行中关于Error in routine ortho (1): ortho went bananas报错 (3/1216) 凯旋1029 2016-11-02 2017-03-31 07:33:28 by 雪中谷雨
[QE(Pwsc ] [已完结]电荷密度图求助    ( 1 2 ) (11/2678) hexin1982 2016-11-19 2017-03-29 19:38:35 by Yan_Jordan
[QE(Pwsc ] [已完结]怎么利用PWSCF计算差分电荷密度    ( 1 2 3 ) (25/5215) frank_zhan 2012-07-07 2017-03-28 08:43:23 by 1327744130
[QE(Pwsc ] [已完结]第一次发帖求助 有些地方说的不太清楚望海涵 (2/621) 亲亲峰峰 2016-09-03 2017-03-14 06:36:36 by fanyanchen
[QE(Pwsc ] 【求助】请问晶体轨道重叠布居（COOP）图怎么做 (5/1669) huazhorg 2011-04-10 2017-03-11 17:19:20 by lz830617
[QE(Pwsc ] [已完结]请问pw的K_POINTS中tpiba_c是什么意思 (0/1150) balabi 2017-03-10 2017-03-10 14:37:16 by balabi
[QE(Pwsc ] [已完结]钨（tungsten）cohesive energy计算 (6/2056) zhaoyue_ucla 2014-11-17 2017-03-08 08:46:55 by huai
[QE(Pwsc ] [已完结]求助 (0/346) 孙翠翠521 2017-03-07 2017-03-07 09:58:36 by 孙翠翠521
[QE(Pwsc ] esm计算 (6/2793) léon_WANG 2017-03-01 2017-03-03 14:13:10 by valenhou001
[QE(Pwsc ] [已完结]石墨烯声子谱 (5/2409) 坏逊平儿 2016-11-17 2017-02-26 09:56:41 by 风雨965
[QE(Pwsc ] [已完结]关于QE计算体系功函数算例中输出文件的问题，跪求大神解答... (0/847) 赵奇一 2017-02-20 2017-02-20 19:19:54 by 赵奇一
[QE(Pwsc ] [已完结]如何用quantum espresso算particle phdos (5/1687) forward0418 2017-02-17 2017-02-19 12:37:56 by forward0418
[QE(Pwsc ] [已完结]这张图的数据是从哪个文件得到的 (3/645) forward0418 2017-02-14 2017-02-14 15:22:16 by qkbqy60
[QE(Pwsc ] [已完结]卤化甲脒铅结构文件 (0/472) dengwan1993 2017-02-01 2017-02-01 01:18:40 by dengwan1993
[QE(Pwsc ] [已完结]截断能测试 (0/1597) hy1987007 2017-01-20 2017-01-20 15:11:49 by hy1987007
[QE(Pwsc ] [已完结]关于石墨烯的qpoint (3/719) 啾啾哈喽 2017-01-06 2017-01-13 13:40:06 by cloverliang
[QE(Pwsc ] [已完结]cpmd_怎么把prefix.pos 转换成xyz文件 (6/1669) 张玲海 2015-07-25 2017-01-12 07:30:21 by cpmd初学者
[QE(Pwsc ] [已完结]石墨烯纳米带总态度与分波态密度不符，分波态密度之和与总态度不相等 (9/1941) hanyanli0475 2012-12-03 2017-01-12 06:32:55 by 18796262890
[QE(Pwsc ] [已完结]使用origin画图如何将能带图的高对称点表示出来 (3/5325) fulingling 2016-05-08 2017-01-05 07:47:34 by 天真可爱521
[QE(Pwsc ] [已完结]原子坐标 (3/1110) 516518 2015-01-08 2017-01-04 17:08:55 by jx在路上
[QE(Pwsc ] [已完结]Cu2ZnSnS4晶格定义求教： No symmetry found (1/826) good_man 2017-01-02 2017-01-03 23:02:20 by souledge
[QE(Pwsc ] [已完结]cpmd有关问题 (0/391) cpmd初学者 2016-12-28 2016-12-28 10:23:40 by cpmd初学者
[QE(Pwsc ] [已完结]QE计算声子谱电声耦合系数和临界温度 (1/4666) 菲顶顶 2016-03-29 2016-12-25 15:48:54 by XIHA女王1990
[QE(Pwsc ] [已完结]请问怎么在QE中施加拉应力 (2/856) cloverliang 2016-12-20 2016-12-24 18:04:37 by cloverliang
[QE(Pwsc ] 石墨烯声子谱Gamma点附近虚频，怎么处理 (5/4625) justinzhouke 2015-05-05 2016-12-22 17:17:47 by 三叶虫的脚印
[QE(Pwsc ] [已完结]求助quantum espresso paw-pbe赝势， (1/1908) dengwan1993 2016-12-21 2016-12-22 08:10:12 by souledge
[QE(Pwsc ] [已完结]有人用过QE使用HSE算能带吗？ (3/1584) cloverliang 2016-12-19 2016-12-20 13:34:02 by cloverliang
[QE(Pwsc ] [已完结]请问pwscf怎么计算铁电极化？ (0/715) zhanxs 2016-12-18 2016-12-18 11:37:32 by zhanxs
[QE(Pwsc ] [已完结]原子坐标 (0/454) 久住孤海 2016-12-14 2016-12-14 11:28:06 by 久住孤海
[QE(Pwsc ] [已完结]k-points (1/1339) 久住孤海 2016-12-03 2016-12-14 00:37:30 by souledge
[QE(Pwsc ] [已完结]pw.x做结构优化时出现错误 (2/3382) forward0418 2016-12-02 2016-12-14 00:35:40 by souledge
[QE(Pwsc ] [已完结]如何从STM模拟中提取电流数据 (0/518) léon_WANG 2016-12-07 2016-12-07 15:06:47 by léon_WANG
[QE(Pwsc ] [已完结]QE(PWscf) 5.4.0版本，计算电声耦合系数第三步ph.x出错，求各位虫友帮助 (3/3265) andy101199 2016-06-19 2016-12-06 18:16:25 by andy101199
[QE(Pwsc ] kinetic energy cutoff 的问题 (2/2169) daofengwalan 2016-12-03 2016-12-05 02:21:50 by 卡开发发
[QE(Pwsc ] [已完结]关于交换系数J的计算    ( 1 2 ) (11/4371) pangrui1985 2014-05-14 2016-11-29 14:33:11 by 山月不懂事
[QE(Pwsc ] [专家] Quantum-ESPRESSO 5.0.3，Windows 32-bit，串行版    ( 1 2 ) (55/4661) souledge 2013-11-13 2016-11-29 12:47:18 by 18734254664
[QE(Pwsc ] [已完结]in文件参数中符号意义 (3/787) 无名_303 2016-11-28 2016-11-29 00:34:14 by 无名_303
[QE(Pwsc ] [已完结]原子轨道能级计算 (0/921) dengwan1993 2016-11-26 2016-11-26 22:21:49 by dengwan1993
[QE(Pwsc ] [已完结]average.x 计算宏观静电势效率如何？ (2/1130) queendence 2016-10-10 2016-11-12 16:47:24 by queendence
[QE(Pwsc ] [已完结]如何从PWSCF计算结果中提取计算所得原子位置信息 (8/1494) 无名_303 2016-11-02 2016-11-07 01:01:47 by 无名_303
[QE(Pwsc ] [已完结]指定kpoint grid无效，这是神马情况 (0/567) léon_WANG 2016-11-05 2016-11-05 08:41:55 by léon_WANG
[QE(Pwsc ] [已完结]用PWSCF算，可以两种元素分别用两种不同的赝势吗？ (7/1646) conperint 2016-11-02 2016-11-03 02:59:35 by conperint
[QE(Pwsc ] [已完结]安装QE时出现如下错误 (1/664) forward0418 2016-11-02 2016-11-02 20:33:28 by forward0418
[QE(Pwsc ] [已完结]vdw_corr，一个似乎很超然的存在    ( 1 2 ) (19/3299) Ireson 2015-05-14 2016-11-02 17:39:41 by tonglijia
[QE(Pwsc ] [已完结]求助！ QE算graphene二阶力常数， 输出文件中没有dielectric tensor 结果是F (0/750) a_lin916 2016-11-01 2016-11-01 08:26:03 by a_lin916
[QE(Pwsc ] [已完结]带电缺陷的形成能中的E_VBM该如何获得？ (3/1915) enjoyharry 2016-10-28 2016-10-31 20:28:19 by guaiguaizhxd
[QE(Pwsc ] 有人有QE的超软赝势库吗？能否发一份 (11/1588) 泡泡毛毛 2016-10-28 2016-10-31 07:59:16 by 泡泡毛毛
[QE(Pwsc ] [已完结]PDOS出现负值正常吗？ (6/1608) voleyes 2013-06-18 2016-10-26 09:25:46 by 泡泡毛毛
[QE(Pwsc ] [已完结]q2r.x运行出错    ( 1 2 ) (12/1683) 死神冥舞 2012-11-23 2016-10-15 07:55:00 by 201太子丹
[QE(Pwsc ] 【求助】晶体结构的问题 (3/636) 风轻云淡7 2010-08-31 2016-10-11 12:08:39 by 秦浅川泉
[QE(Pwsc ] 【求助】请问如下错误是怎么回事？epsilon.x的使用 (3/767) identation 2010-12-17 2016-10-04 18:28:41 by qdc19800214
[QE(Pwsc ] [已完结]pwscf中计算输运性质时 projections和one_dim_axis的确定    ( 1 2 ) (10/1504) uuv2010 2012-12-10 2016-09-28 11:41:45 by NickyHCQ
[QE(Pwsc ] [已完结]请问QE在算超导elph时，lambda出现负值怎么处理。谢谢 (0/866) 172292350 2016-09-22 2016-09-22 22:06:36 by 172292350
[QE(Pwsc ] [已完结]做晶体优化需要多少内存？ (1/537) Fimder_4 2016-09-18 2016-09-18 14:54:11 by yxcai
[QE(Pwsc ] [已完结]vc-relax结构优化的问题 (1/897) hexin1982 2016-09-12 2016-09-14 20:07:02 by hexin1982
[QE(Pwsc ] xcrysden的菜单显示不全是怎么回事？ (1/624) 一川烟草 2016-09-13 2016-09-13 23:54:16 by 蛋蛋小童鞋
[QE(Pwsc ] 比利时根特大学trial version of on-line course on computational materials physics (0/545) WanderingHeart 2016-09-12 2016-09-12 08:31:47 by WanderingHeart
[QE(Pwsc ] [已完结]PWSCF计算二维材料的电子局域函数Electron Localization Function (ELF) (7/3462) museld 2016-08-22 2016-09-11 20:57:53 by valenhou001
[QE(Pwsc ] [已完结]virtual.x 混合波函数请教。 (0/679) 以诚相待 2016-09-06 2016-09-06 20:38:19 by 以诚相待
[QE(Pwsc ] [已完结]QE装WIN版本 与在linux 下有啥区别？ (6/1343) NickyHCQ 2016-07-19 2016-09-02 07:33:16 by NickyHCQ
[QE(Pwsc ] [已完结]pwscf并行计算错误 (7/1472) zt_chem 2014-06-08 2016-08-31 16:59:52 by zt_chem
[QE(Pwsc ] [专家] 【分享】PWscf 4.3a发布    ( 1 2 ) (评阅+1) (14/1573) souledge 2011-02-21 2016-08-31 11:27:26 by museld
[QE(Pwsc ] [已完结]dipole-corretion (4/955) dengwan1993 2016-08-14 2016-08-15 20:35:27 by 张玲海
[QE(Pwsc ] 【求助】算声子时，遇到的困难！！！！ (6/1284) hanyanli0475 2011-01-10 2016-08-11 06:44:08 by andy101199
[QE(Pwsc ] [已完结]pdos计算 (2/1415) dengwan1993 2016-07-11 2016-08-04 13:26:02 by souledge
[QE(Pwsc ] [已完结]QE计算ph这一步总是自动停掉 (1/977) 菲顶顶 2016-05-03 2016-08-02 16:00:31 by 菲顶顶
[QE(Pwsc ] [已完结]PDOS中如何确定各分轨道 (6/2540) hexin1982 2016-07-24 2016-07-29 08:35:35 by zhywind200
[QE(Pwsc ] [已完结]projwfc.x莫名退出问题 (0/907) luohubin 2016-07-28 2016-07-28 18:21:21 by luohubin
[QE(Pwsc ] [已完结]关于PWSCF优化以后的结构转换问题 (6/2321) 菲顶顶 2016-07-22 2016-07-27 00:29:38 by 菲顶顶
[QE(Pwsc ] [已完结]Origin画图的问题 (2/628) hexin1982 2016-07-26 2016-07-26 19:07:44 by hexin1982
[QE(Pwsc ] [已完结]+U后，晶格弛豫无法实现力收敛    ( 1 2 ) (16/2176) qnclqq 2016-07-18 2016-07-22 16:32:34 by qnclqq
[QE(Pwsc ] [已完结]金属性二位材料声子计算（拉曼）中虚频无法消除 (6/1578) c_chi 2016-07-11 2016-07-20 16:32:46 by dxcharlary
[QE(Pwsc ] [已完结]在PW计算中如何给体系中不同格点离子指定不同的电荷数呢？ (1/426) huhq 2014-05-18 2016-07-18 13:22:11 by yushi_xing
[QE(Pwsc ] [已完结]求Bi2Te3的结构文件    ( 1 2 3 ) (21/2319) Ireson 2015-10-15 2016-07-14 05:54:54 by binghualing
[QE(Pwsc ] 以石墨烯为例Pwscf计算态密度的详细步骤和要点 (11/3786) xinqing98 2013-08-18 2016-07-10 11:58:05 by 无比小菜鸟
[QE(Pwsc ] [已完结]quantum-ESPRESSO 和ATK的区别    ( 1 2 ) (10/3261) ip0371 2013-09-16 2016-07-07 06:20:39 by renhuangfuxi
[QE(Pwsc ] [已完结]电声耦合作图问题，求助 (3/1589) busstop 2016-06-24 2016-06-25 13:59:14 by tsglss
[QE(Pwsc ] [已完结]电声耦合计算中lambd.x的一些问题    ( 1 2 ) (10/2818) Local_Spin 2012-11-21 2016-06-23 12:03:40 by busstop
[QE(Pwsc ] [已完结]提交作业之后报错，大家帮忙看看 (0/658) yysing 2016-06-22 2016-06-22 17:33:48 by yysing
[QE(Pwsc ] [已完结]关于PWSCF中体系温度的设置 (0/435) yysing 2016-06-22 2016-06-22 16:54:19 by yysing
[QE(Pwsc ] [已完结]求助：pwscf“高对称点”和“特殊q点”怎么选取？ (5/2176) qdc19800214 2016-04-19 2016-06-19 07:05:56 by 172292350
[QE(Pwsc ] [已完结]求助计算 电声耦合 出错，不能正常运行 (6/2008) qdc19800214 2016-03-23 2016-06-18 13:18:25 by andy101199
[QE(Pwsc ] [已完结]DFT(不限QE或VASP)+BoltzTraP计算电导率时，如何评价因带隙不准而产生的误差？    ( 1 2 ) (11/2911) Ireson 2016-02-10 2016-06-17 14:37:45 by huaerkl
[QE(Pwsc ] [已完结]双层石墨烯的态密度    ( 1 2 ) (12/2260) newton3915 2013-03-19 2016-06-17 12:03:46 by museld
[QE(Pwsc ] [已完结]天河超算 QE计算作业提交后没有输出文件 (1/1819) jackjiejl 2016-04-03 2016-06-16 08:40:14 by busstop
[QE(Pwsc ] [已完结]集群安装QE出现错误，请各位虫友帮忙，谢谢 (1/725) andy101199 2016-06-13 2016-06-14 15:00:02 by liqizuiyang
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