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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] 求助院士们，这个如何合成呀 年年有Paper 2026-01-03 刚刚
[QE(Pwsc ] [已完结]pwscf 中关于不同K点得选取 (4/1851) 风轻云淡7 2011-11-02 2011-11-04 10:17:23 by hanyanli0475
[QE(Pwsc ] [已完结]PWscf4.3.2修改参数后无法运行 (2/455) lbbz323 2011-11-03 2011-11-03 13:42:34 by huazhorg
[QE(Pwsc ] [已完结]声子计算又负频的出现！！！    ( 1 2 3 ) (24/2204) hanyanli0475 2011-10-26 2011-11-02 20:25:26 by hanyanli0475
[QE(Pwsc ] [已完结]计算3D电子密度，如何确定相关矢量呢？ (3/1209) minmin_0082003 2011-11-01 2011-11-02 17:36:31 by souledge
[QE(Pwsc ] [已完结]拟合弹性模量遇到的错误    ( 1 2 3 ) (评阅+1) (20/1752) weixp2008 2011-07-09 2011-10-28 11:12:24 by goldenfisher
[QE(Pwsc ] 精华I:  【分享】精华资源奉献：意大利国际高级教育研究院(SISSA)历年博士论文！    ( 1 2 ) (51/6295) goldenfisher 2010-04-03 2011-10-28 11:11:28 by goldenfisher
[QE(Pwsc ] [已完结]为什么我加自旋极化算出来的态密度用gnuplot画出来只有自旋向上态而没有自旋向下的态    ( 1 2 ) (18/2130) weixp2008 2011-10-19 2011-10-26 11:58:53 by weixp2008
[QE(Pwsc ] [已完结]PWSCF计算PDOS时，选哪列数据？    ( 1 2 ) (15/2200) dreamboat 2011-04-26 2011-10-25 08:37:54 by hanyanli0475
[QE(Pwsc ] [已完结]有关态密度问题？？ (3/842) hanyanli0475 2011-10-22 2011-10-24 08:37:03 by huazhorg
[QE(Pwsc ] [已完结]声求和规则的用法 (5/1257) meng303 2011-10-18 2011-10-19 21:12:09 by goldenfisher
[QE(Pwsc ] [已完结]PWSCF能否使用HSE算振动？ (1/685) mengnan0501 2011-10-18 2011-10-18 20:38:56 by goldenfisher
[QE(Pwsc ] [已完结]例子中的example05中计算出的硅的带隙为什么只有大约0.5eV (2/463) henrydjw 2011-10-13 2011-10-13 22:55:15 by gavinliu7390
[QE(Pwsc ] 怎么存储空间老是不够 (4/462) gemucai 2011-10-13 2011-10-13 11:06:52 by gemucai
[QE(Pwsc ] [已完结]计算能带是遇到的费米能级的问题。 (2/667) hanyanli0475 2011-10-12 2011-10-13 08:17:35 by hanyanli0475
[QE(Pwsc ] 【求助】电子态密度计算dos图中feimi能级的确定 (7/3340) identation 2010-06-11 2011-10-09 21:36:26 by 贺仪
[QE(Pwsc ] [已完结]电子态密度怎么画图啊？ (4/2913) hanyanli0475 2011-09-25 2011-09-27 21:41:12 by hanyanli0475
[QE(Pwsc ] 【分享】ESPRESSO小组刚写的总结性文章    ( 1 2 3 ) (评阅+4) (29/3335) xirainbow 2009-07-19 2011-09-27 19:49:02 by 改王之王
[QE(Pwsc ] 刚出来的Quantum-Espresso GWW的文章 (评阅+3) (9/1940) 子虚乌有5388 2011-07-25 2011-09-25 22:08:49 by dxcharlary
[QE(Pwsc ] [已完结]！！！！测试Gama点的声子频率，怎么看测试结果；频率为0，还是两次之间差别很小..... (3/1349) xiaoqiu007 2011-05-01 2011-09-23 20:15:01 by 改王之王
[QE(Pwsc ] 【求助】pwscf计算中的warning要紧吗？如何消除呢？ (9/1793) identation 2011-01-14 2011-09-21 11:02:48 by yinwei_li
[QE(Pwsc ] [已完结]LDA＋U (8/966) ywyou 2011-08-29 2011-09-20 21:23:26 by valenhou001
[QE(Pwsc ] [已完结][求助]运行PWSCF的例子3出错 (评阅-2) (2/751) cmkk 2011-09-01 2011-09-14 10:27:39 by cmkk
[QE(Pwsc ] [已完结]自己使用QHA时计算退出    ( 1 2 3 ) (23/1836) 改王之王 2011-09-03 2011-09-10 02:03:44 by souledge
[QE(Pwsc ] 拉曼 (3/402) 4010808 2011-09-06 2011-09-07 16:58:13 by zzzs123456
[QE(Pwsc ] 并行计算如何实现k点平均分配？ (5/1797) gemucai 2011-09-06 2011-09-07 08:09:09 by gemucai
[QE(Pwsc ] [已完结]求PWSCF使用说明书 (3/1971) ywyou 2011-09-03 2011-09-03 19:06:24 by 改王之王
[QE(Pwsc ] [已完结]PWscf计算激发态能量    ( 1 2 ) (13/2540) 贺仪 2011-07-26 2011-09-03 11:49:19 by souledge
[QE(Pwsc ] 【求助】关于费米能级和能量校准的问题    ( 1 2 ) (15/2548) idoldog 2010-04-12 2011-09-02 10:03:05 by guolianshun
[QE(Pwsc ] [已完结]Cu的LDA的模守恒赝势（PWSCF格式） (1/980) howberg 2011-09-01 2011-09-01 20:15:57 by souledge
[QE(Pwsc ] PWSCF中安装wannier90 (4/5140) gaojin06 2011-08-01 2011-08-23 09:34:57 by huazhorg
[QE(Pwsc ] GPU-enabled beta release of Quantum ESPRESSO is available (评阅+2) (2/471) chrinide 2011-05-28 2011-08-06 23:38:19 by 子虚乌有5388
[QE(Pwsc ] [已完结]espresso-4.3.1安装完成后运行example里面的例子出错 (4/1614) tongji888 2011-06-17 2011-08-01 13:08:15 by tongji888
[QE(Pwsc ] 【求助】pwscf 赝势选择 (6/4088) didi5158 2011-01-13 2011-07-11 14:46:04 by iamikaruk
[QE(Pwsc ] [已完结]PWscf 运行及输入文件的写法。 (评阅+1) (3/1279) tongji888 2011-07-03 2011-07-04 16:00:55 by tongji888
[QE(Pwsc ] [已完结]新手的困惑 (4/888) fengzxm 2011-06-24 2011-06-29 09:19:20 by fengzxm
[QE(Pwsc ] 【求助】integrated local density of states 的单位是什么啊？ (1/952) skyscorpioa 2011-03-22 2011-06-28 10:31:42 by 蓝冰黎
[QE(Pwsc ] [已完结]求K.pbe-rrkj.UPF赝势一份 (0/485) 学员CkImlJ 2011-06-25 2011-06-25 11:26:43 by phy-liwei
[QE(Pwsc ] [已完结]xcrysden画费米面 (0/2018) 学员CkImlJ 2011-06-23 2011-06-23 11:43:00 by phy-liwei
[QE(Pwsc ] [已完结][关贴]PWscf semicore 赝式生成错误 (7/1822) minmin_0082003 2011-06-20 2011-06-23 10:05:18 by souledge
[QE(Pwsc ] [已完结]如何优化 Stress.. 如何得到收敛的 Stress （请教）？ (0/388) 以诚相待 2011-06-02 2011-06-02 13:33:16 by 以诚相待
[QE(Pwsc ] [已完结]xcrysden 安装过程提示 togl.o error (2/1116) w76990480 2011-06-01 2011-06-01 16:40:11 by w76990480
[QE(Pwsc ] [已完结][关贴]编译的最后一步的诡异出错？ (2/751) youzhizhe 2011-05-11 2011-05-18 21:36:48 by feierxide
[QE(Pwsc ] 【求助】如何画一定能量范围内的电荷密度 (3/1320) skyscorpioa 2011-03-19 2011-05-18 20:51:40 by dereknash
[QE(Pwsc ] [已完结]Pwscf带电计算 (4/1788) repent03 2011-05-16 2011-05-16 21:12:21 by goldenfisher
[QE(Pwsc ] 【其他】pwscf中的原胞体积计算！ (4/1611) goldenfisher 2010-03-23 2011-05-13 12:07:45 by kuangfg1987
[QE(Pwsc ] 请问如何将gamma点的声子振动频率可视化？ (0/898) gemucai 2011-05-09 2011-05-09 09:42:25 by gemucai
[QE(Pwsc ] 如何用cp.x做结构优化 (3/1019) huazhorg 2011-05-06 2011-05-06 22:42:07 by huazhorg
[QE(Pwsc ] [已完结]如何得知每个原子的磁矩 (2/2074) 学员CkImlJ 2011-05-05 2011-05-05 23:55:27 by goldenfisher
[QE(Pwsc ] PWSCF 中一部分GGA的限制 (0/396) howberg 2011-05-05 2011-05-05 14:47:42 by howberg
[QE(Pwsc ] [专家] [已完结]PWscf中CP的温度单位 (1ST强帖+1)(5/1416) souledge 2011-05-03 2011-05-05 10:38:09 by goldenfisher
[QE(Pwsc ] 【求助】关于pwscf的lda+u计算 (金币≥5)(0/128) 锐利的碎片 2010-12-03 2011-04-30 21:10:52 by 锐利的碎片
[QE(Pwsc ] pwscf 收敛性测试问题 (16/3140) dreamboat 2011-04-02 2011-04-26 17:37:41 by souledge
[QE(Pwsc ] 【求助】计算声子谱或能带时的原胞与传统单胞转换问题 (2/1733) zhang668 2011-04-13 2011-04-26 09:08:31 by souledge
[QE(Pwsc ] 为何我计算出的铁磁性金属在高对称点的能级有跳变？ (4/893) gemucai 2011-04-23 2011-04-24 08:56:47 by gemucai
[QE(Pwsc ] [已完结]pwscf算費米面为什么计算很慢 (5/1220) feierxide 2011-04-23 2011-04-23 21:58:17 by feierxide
[QE(Pwsc ] [已完结]PWSCF可以计算半导体材料费米能级变化吗？    ( 1 2 ) (19/2006) guolianshun 2011-04-19 2011-04-22 09:47:48 by gemucai
[QE(Pwsc ] 计算能带前需要对高对称点先进行nscf操作吗？ (2/460) gemucai 2011-04-21 2011-04-22 09:42:28 by gemucai
[QE(Pwsc ] 【求助成功 】PWscf 进行pdos计算报错 error while reading from file (13/2061) hyde1022 2011-02-14 2011-04-19 10:05:37 by guolianshun
[QE(Pwsc ] [已完结]关于pwscf中starting_ns_eigenvalue的设定问题，谢谢 (0/849) chi0319 2011-04-18 2011-04-18 15:25:07 by chi0319
[QE(Pwsc ] 【求助】pw91赝势用不了 (3/1036) feierxide 2011-04-14 2011-04-14 21:47:11 by souledge
[QE(Pwsc ] 【求助】AlN的K-X点之间的图像变化比文献中的要缓慢 (9/1256) 改王之王 2011-03-31 2011-04-13 23:04:33 by souledge
[QE(Pwsc ] 【求助成功】如何判断自己所用的是LDA和GGA方法？ (2/467) 改王之王 2011-04-11 2011-04-11 14:45:17 by 改王之王
[QE(Pwsc ] 【求助】K mesh确定 (3/705) dreamboat 2011-04-11 2011-04-11 11:31:59 by dreamboat
[QE(Pwsc ] 【求助成功】这样的relax结果对么? (6/718) feierxide 2011-04-08 2011-04-08 20:36:29 by souledge
[QE(Pwsc ] 【求助】关于结构参数的优化 (8/2001) qphll 2009-09-23 2011-03-31 12:35:32 by 改王之王
[QE(Pwsc ] 【求助】请问如何理解CELL_PARAMETERS (2/712) 改王之王 2011-03-31 2011-03-31 11:39:11 by 改王之王
[QE(Pwsc ] 【求助】磁性单位问题 Bohr mag/cel (3/1676) sssdashuai 2011-03-30 2011-03-30 23:56:28 by stractor
[QE(Pwsc ] [关贴]【求助】PWSCF可以计算半导体材料费米能级变化吗？ (0/293) guolianshun 2011-03-30 2011-03-30 10:53:27 by guolianshun
[QE(Pwsc ] 【求助】用pwscf计算含有缺陷的表面，该注意什么 (3/821) minmin_0082003 2011-03-22 2011-03-23 12:06:41 by minmin_0082003
[QE(Pwsc ] 【求助】力常数文件 (0/492) newton3915 2011-03-14 2011-03-14 17:00:33 by newton3915
[QE(Pwsc ] 【求助】结构优化问题    ( 1 2 ) (10/1504) imunbg 2010-01-29 2011-03-10 09:53:00 by meng303
[QE(Pwsc ] 【求助】vc-relax得到的晶格常数偏小 (7/1797) skyscorpioa 2011-01-30 2011-03-08 09:22:30 by souledge
[QE(Pwsc ] 【求助】怎样看出体系Gamma点的每个频率对应的原子振动方向呢？ (11/2126) xinqing98 2011-02-26 2011-03-05 08:42:54 by xinqing98
[QE(Pwsc ] 【求助】PWSCF非共线自旋怎么设定呀? (评阅+2) (3/871) identation 2010-09-07 2011-03-04 10:15:42 by feng.ustc
[QE(Pwsc ] 【求助】total magnetization (1/450) 等待的心 2011-02-18 2011-02-18 19:28:40 by identation
[QE(Pwsc ] 【求助】pwscf 速度慢 (5/1193) skyscorpioa 2011-02-17 2011-02-17 19:54:50 by goldenfisher
[QE(Pwsc ] 【求助】虚晶近似！ (2/1363) 学员CkImlJ 2011-02-08 2011-02-15 20:15:56 by phy-liwei
[QE(Pwsc ] 【求助】按照vasp赝势的cutoff 用ld1.x生成赝势 (2/817) skyscorpioa 2011-01-31 2011-02-02 06:03:46 by skyscorpioa
[QE(Pwsc ] 【求助】pwscf里的cp动力学和cpmd的动力学一样么？ (2/614) yoghurt117 2011-01-25 2011-01-25 22:24:07 by goldenfisher
[QE(Pwsc ] 【求助】生成赝式时出现“jjs wrong” 输入文件如下 (7/1048) minmin_0082003 2011-01-14 2011-01-20 20:56:37 by goldenfisher
[QE(Pwsc ] 【求助】dos脚本求助 (5/917) mqqzjut 2011-01-18 2011-01-18 20:41:15 by souledge
[QE(Pwsc ] 【求助】运行d3时候出现的davcio的错误 (4/695) oxox6085 2011-01-11 2011-01-16 01:01:26 by oxox6085
[QE(Pwsc ] 【求助】有关degauss的选取以及在计算电声作用量中的作用 (0/1281) 学员UKbkc5 2011-01-14 2011-01-14 13:38:58 by xijinyang
[QE(Pwsc ] 【求助】cutoff 过大产生错误，运算停止，错误如下 (6/1189) minmin_0082003 2011-01-10 2011-01-13 15:31:58 by yy08
[QE(Pwsc ] 【求助】CG style diagonalization ERROR，输入，输出文件，及错误如下 (0/761) minmin_0082003 2011-01-11 2011-01-11 09:21:25 by minmin_0082003
[QE(Pwsc ] 【求助完结】calculation = "relax" 改为 “vc-relax"， (11/1214) minmin_0082003 2011-01-06 2011-01-07 22:02:50 by zzy870720z
[QE(Pwsc ] [关贴]问题解决 (0/193) minmin_0082003 2011-01-06 2011-01-06 13:00:08 by minmin_0082003
[QE(Pwsc ] 【求助】关于PWscf在机群上并行的问题 (15/1702) 暖秋 2010-12-08 2011-01-05 15:20:07 by meng303
[QE(Pwsc ] 【求助】quantum-espresso pwscf yambo 几者之间的关系？ (6/1416) zxling 2010-10-11 2011-01-01 23:19:09 by goldenfisher
[QE(Pwsc ] 【求助】pw能否同时在几个窗口中做几个不同的任务 (5/560) gaods101@163 2010-12-29 2010-12-29 21:31:55 by souledge
[QE(Pwsc ] 【求助】pwscf错误提示diagonalization(ZHEGV*) falied (8/3213) gaods101@163 2010-12-23 2010-12-24 10:47:08 by gaods101@163
[QE(Pwsc ] 【求助】优化的结构非常奇怪，Au10 簇 被优化成了4组小簇，为什么，输入及结构已贴出 (12/2213) minmin_0082003 2010-12-17 2010-12-23 19:32:52 by hakuna
[QE(Pwsc ] 【求助】求助pwscf一些模守恒赝势 (1/901) wdlmm1214 2010-12-23 2010-12-23 16:04:00 by 锐利的碎片
[QE(Pwsc ] 【求助】Garmma点的声子频率 (2/403) 暖秋 2010-12-14 2010-12-16 09:46:22 by 暖秋
[QE(Pwsc ] 【求助】请教声子计算，为什么会出现这样的问题呢 (1/540) identation 2010-12-10 2010-12-12 22:53:25 by goldenfisher
[QE(Pwsc ] 【求助】怎样区分LO模和TO模    ( 1 2 ) (11/2246) maxwellscu 2010-10-30 2010-12-12 09:21:17 by newton3915
[QE(Pwsc ] 【求助】晶格优化崩溃？ (1/552) 暖秋 2010-12-11 2010-12-11 19:27:24 by 暖秋
[QE(Pwsc ] 【求助】PWscf晶格优化（bfgs） (5/1197) 暖秋 2010-12-10 2010-12-11 15:33:27 by 改王之王
[QE(Pwsc ] 【求助】画example-06的alas色散曲线图 (3/831) 改王之王 2010-12-10 2010-12-10 22:25:15 by 改王之王
[QE(Pwsc ] 【求助】求助pwscf网站上所有超软赝势 (1/403) wdlmm1214 2010-12-09 2010-12-09 21:56:24 by zzy870720z
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