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[
热点
]
275求调剂
小lllljk?
2024-03-29
刚刚
[
QE(Pwsc
]
对pw.x计算的一些问题,望解答!
35
(2/339)
月亮市集
2024-01-26
2024-02-03 15:01:26
by
月亮市集
[
QE(Pwsc
]
关于yambo计算的赝势
9
(15/2122)
currynar
2020-01-02
2024-02-01 13:35:14
by
卡开发发
[
QE(Pwsc
]
PYXAID软件的安装。
100
(2/3507)
maoxinxina
2018-07-11
2023-12-02 08:13:24
by
?想读书
[
QE(Pwsc
]
QE(pwscf) 计算范德华力需要的文件vdW_kernel_table
(4/1723)
漫天飘雪
2018-07-12
2023-11-20 08:27:25
by
guodonglin
[
QE(Pwsc
]
新手求模拟,计算介电常数
5
(3/1225)
威武霸气a
2018-09-27
2023-10-30 11:56:30
by
Gonor~G
[
QE(Pwsc
]
[已完结]
关于超导温度计算
(1/413)
_kongjun
2023-10-07
2023-10-08 00:11:55
by
dxcharlary
[
QE(Pwsc
]
pw2wannier90.x: symbol lookup error
10
(0/220)
yh0903
2023-09-13
2023-09-13 21:48:14
by
yh0903
[
QE(Pwsc
]
在计算ph.x时出错
10
(0/200)
843954108
2023-09-11
2023-09-11 09:13:01
by
843954108
[
QE(Pwsc
]
用electron_phonon = 'epa'运行ph.x,报错了请问怎么解决谢谢
10
(1/354)
烟雨WZS
2023-05-23
2023-08-14 22:02:51
by
dxcharlary
[
QE(Pwsc
]
求CsPbCl3的cif文件~
8
(27/662)
夏沫有约
2022-08-04
2023-07-12 13:18:08
by
gy729626
[
QE(Pwsc
]
[专家]
Quantum-ESPRESSO, 5.4.0, 并行,64-bit,Windows版
(47/12978)
souledge
2018-01-31
2023-05-27 19:26:41
by
unvs5541
[
QE(Pwsc
]
以平面波为基组的第一性原理计算软件,使用的是以投影缀加平面波方法构造的赝势
(1/348)
EMw7426agp
2023-05-12
2023-05-16 17:35:12
by
皮卡丘丢了
[
QE(Pwsc
]
QE操作
10
(0/160)
duang1233
2023-04-20
2023-04-20 21:17:05
by
duang1233
[
QE(Pwsc
]
matdyn.x运行报错
50
(1/446)
_kongjun
2023-02-26
2023-02-27 08:55:18
by
漫天飘雪
[
QE(Pwsc
]
求助perturbo官网的perturbo-examples-light下载
50
(1/411)
zhanglliang1
2022-02-13
2023-02-16 05:57:45
by
lshok
[
QE(Pwsc
]
QE添加范德瓦尔兹力计算原子受力结果为NaN, 求教应该怎么办
5
(3/482)
秋日以往
2022-09-14
2022-11-28 12:32:49
by
秋日以往
[
QE(Pwsc
]
qe7.0-phonon-example19-postahc.coarse.in-efermi
10
(2/370)
granular258
2022-10-27
2022-11-08 11:16:52
by
granular258
[
QE(Pwsc
]
缺陷形成能的计算
(
1
2
)
20
(12/2405)
夏沫有约
2020-07-17
2022-08-26 08:23:41
by
jackwangee
[
QE(Pwsc
]
第一性原理,求代算
10
(2/388)
asdfasdfg
2022-08-06
2022-08-10 10:52:49
by
asdfasdfg
[
QE(Pwsc
]
CsLu3F10.cif原胞文件求助
12
(34/643)
夏沫有约
2022-07-20
2022-08-01 19:53:55
by
innerpeace12
[
QE(Pwsc
]
QE官网又红又专?
(1/383)
kczhang
2022-07-31
2022-07-31 19:22:48
by
beefly
[
QE(Pwsc
]
水吸附单层氮化碳与单层氮化碳DOS图几乎一致
(4/452)
会好运的
2022-07-15
2022-07-17 21:10:58
by
会好运的
[
QE(Pwsc
]
Delta-SCF计算不能自洽收敛,请高手指点。
20
(0/262)
huai
2022-07-17
2022-07-17 11:05:44
by
huai
[
QE(Pwsc
]
自洽计算报错:S matrix not positive definite
5
(1/635)
会好运的
2022-06-19
2022-06-21 10:28:48
by
会好运的
[
QE(Pwsc
]
HSE计算提示 wrong number of G-vectors
5
(1/982)
liwei4361556
2020-03-25
2022-06-13 06:41:54
by
小轩365
[
QE(Pwsc
]
自洽计算报错Error in routine fft_type_set (6):
5
(1/1216)
会好运的
2022-05-23
2022-06-09 12:48:59
by
会好运的
[
QE(Pwsc
]
Quantum-Espresso run-tests出现问题
30
(2/489)
1839558
2022-04-06
2022-04-29 14:53:06
by
chao开拓
[
QE(Pwsc
]
用人用过KGEC求电导率吗
(0/235)
邪月大魔王
2022-04-13
2022-04-13 20:15:30
by
邪月大魔王
[
QE(Pwsc
]
计算band structure 时候K point tpiba_b 的设定
10
(2/558)
jackwangee
2022-03-03
2022-03-05 13:42:35
by
jackwangee
[
QE(Pwsc
]
点缺陷的电荷值
5
(0/269)
jackwangee
2022-02-21
2022-02-21 12:53:06
by
jackwangee
[
QE(Pwsc
]
点缺陷 电荷范围
10
(0/324)
jackwangee
2022-02-18
2022-02-18 13:03:07
by
jackwangee
[
QE(Pwsc
]
缺陷形成能公式里的Ef 是scf 结果里面的Fermi energy 这一项吗?
(
1
2
)
10
(10/957)
jackwangee
2022-01-26
2022-01-28 16:29:37
by
jackwangee
[
QE(Pwsc
]
New in 7.0 version of Quantum ESPRESSO
5
(5/605)
漫天飘雪
2021-12-22
2021-12-22 21:54:29
by
nono2009
[
QE(Pwsc
]
QE的PWCOND模块K点选取问题
5
(2/575)
竹雨_朝颜
2021-11-27
2021-12-01 14:45:31
by
竹雨_朝颜
[
QE(Pwsc
]
[已完结]
缺陷形成能公式里的EVBM 如何得到?
(4/1415)
jackwangee
2021-09-22
2021-10-29 13:01:18
by
jackwangee
[
QE(Pwsc
]
请教QE计算时调节自旋轨道耦合强度
5
(1/471)
扶摇金德
2021-10-06
2021-10-23 18:56:21
by
卡开发发
[
QE(Pwsc
]
QE-ralex计算耗时过高求助
20
(1/961)
849621108
2020-09-04
2021-09-12 18:35:28
by
akakcolin
[
QE(Pwsc
]
批量提交任务程序
(评阅-50)
(6/619)
weiyidan
2019-12-26
2021-06-21 14:33:45
by
laoda79
[
QE(Pwsc
]
hybrid XC not allowed in non-scf calculations 求助
10
(5/951)
jackwangee
2021-05-01
2021-06-12 22:39:50
by
1464969820
[
QE(Pwsc
]
ALN的能带. 发现EF 不等于0
(4/353)
jackwangee
2021-05-06
2021-06-12 22:38:39
by
1464969820
[
QE(Pwsc
]
怎么算出 inverse participation ratio (IPR)
5
(1/464)
jackwangee
2021-05-30
2021-06-12 22:35:08
by
1464969820
[
QE(Pwsc
]
请教老师们关于EPW计算超导转变温度Tc的问题
10
(4/2462)
竹雨_朝颜
2020-06-10
2021-06-03 10:13:56
by
曹泽霖
[
QE(Pwsc
]
ALN的能带. 发现EF 不等于0
5
(4/753)
jackwangee
2021-05-06
2021-05-07 13:48:57
by
jackwangee
[
QE(Pwsc
]
celldm 设置
(23/810)
浅LIL
2020-02-04
2021-04-12 19:23:14
by
紫色雅典娜
[
QE(Pwsc
]
安装q-e-6.6和EPW
5
(17/2589)
xhzha
2020-11-10
2021-04-05 20:11:58
by
bjdxyxy
[
QE(Pwsc
]
声子计算第一个q点未出现虚频,第二个q点出现较大虚频
50
(3/512)
minttttt
2021-04-01
2021-04-01 00:33:42
by
minttttt
[
QE(Pwsc
]
价带在费米能级上,请问这个是什么原因?
10
(0/439)
派派派翠克
2021-03-18
2021-03-18 11:14:02
by
派派派翠克
[
QE(Pwsc
]
2D材料声子谱计算在gamma点虚频问题
20
(2/1598)
jkdfh
2021-03-04
2021-03-05 11:18:30
by
jkdfh
[
QE(Pwsc
]
too many bands are not converged
50
(3/2196)
hedge80
2021-01-24
2021-02-07 11:28:20
by
漫天飘雪
[
QE(Pwsc
]
EPW phonon linewidth inconsistent with QE results
50
(2/3470)
zz11ss11zz
2020-07-14
2021-01-30 07:54:07
by
Jane_CC
[
QE(Pwsc
]
缺陷能级的产生与缺陷的关系?
(20/576)
夏沫有约
2021-01-14
2021-01-21 00:05:38
by
waalsfu
[
QE(Pwsc
]
有偿求助软件的安装!
5
(0/577)
abinit432
2020-12-24
2020-12-24 20:02:46
by
abinit432
[
QE(Pwsc
]
求usp2upf(一个将CASTEP中on-the-fly赝势转化为PWscf中赝势的小程序)
50
(1/741)
cudesk
2020-11-24
2020-11-25 09:27:25
by
漫天飘雪
[
QE(Pwsc
]
QE用HSE06计算si的能带
6
(16/824)
jkdfh
2020-11-21
2020-11-25 09:07:21
by
苏州华博
[
QE(Pwsc
]
[已完结]
Quantum Espresso 安装过程,make 之后遇到问题。请大家多多指教
(1/1501)
奔流的河
2020-11-23
2020-11-24 14:52:50
by
奔流的河
[
QE(Pwsc
]
QE中进行HSE计算K点及高对称点如何选取
30
(2/1710)
夏沫有约
2020-10-28
2020-11-23 21:36:10
by
夏沫有约
[
QE(Pwsc
]
请求帮助在linux安装QE
5
(3/1535)
guiwei2018
2018-07-11
2020-11-22 19:39:41
by
紫色雅典娜
[
QE(Pwsc
]
GPU版QE和VASP有多耗显存?
15
(0/763)
望辰
2020-11-16
2020-11-16 16:33:09
by
望辰
[
QE(Pwsc
]
QE用HSE方法计算缺陷能带求助
30
(1/763)
夏沫有约
2020-11-09
2020-11-09 15:35:13
by
夏沫有约
[
QE(Pwsc
]
二维材料优化,QE需不需要像VASP一样有特殊设置?
10
(5/2411)
liu_zheng_t
2018-09-08
2020-11-04 14:23:50
by
tao325
[
QE(Pwsc
]
用QE计算HSE问题请教
(19/1303)
夏沫有约
2020-10-04
2020-10-12 09:17:21
by
夏沫有约
[
QE(Pwsc
]
QE中如何计算HSE杂化泛函?
20
(5/1635)
夏沫有约
2020-09-21
2020-10-12 09:14:20
by
夏沫有约
[
QE(Pwsc
]
pdos画图求助
20
(5/1219)
夏沫有约
2020-07-29
2020-09-21 19:55:53
by
夏沫有约
[
QE(Pwsc
]
分波态密度or能带处理求助
20
(3/1031)
夏沫有约
2020-08-04
2020-09-21 19:53:18
by
夏沫有约
[
QE(Pwsc
]
qe安装环境配置
30
(1/671)
夏沫有约
2020-06-10
2020-09-21 16:59:44
by
夏沫有约
[
QE(Pwsc
]
如何提高QE计算速度
20
(1/1632)
夏沫有约
2020-07-19
2020-09-21 16:57:14
by
夏沫有约
[
QE(Pwsc
]
QE怎么使用HSE杂化泛函计算能带?
(1/1721)
眼外的我
2019-05-29
2020-09-19 17:31:47
by
夏沫有约
[
QE(Pwsc
]
The Release of Quantum ESPRESSO v. 6.6
6
(4/778)
漫天飘雪
2020-08-06
2020-09-04 07:04:53
by
考拉VS博比
[
QE(Pwsc
]
qe6.6运行段错误(174)
(0/558)
kczhang
2020-08-31
2020-08-31 09:16:41
by
kczhang
[
QE(Pwsc
]
求助算hse06能带bands.x时报错“Wrong classes for C_3v”是什么问题
20
(2/2017)
svdn
2018-10-30
2020-08-07 09:38:17
by
fyuewen
[
QE(Pwsc
]
计算
(
1
2
)
(13/1643)
Qualiazero
2020-08-02
2020-08-04 08:47:37
by
Qualiazero
[
QE(Pwsc
]
请问使用hse计算scf结果里不出现带隙相关参数可能是什么原因?
(1/680)
Qualiazero
2020-08-02
2020-08-04 08:46:20
by
Qualiazero
[
QE(Pwsc
]
QE计算细节请教
(5/1641)
夏沫有约
2020-07-19
2020-07-22 22:18:30
by
夏沫有约
[
QE(Pwsc
]
QE计算细节请教
20
(2/1068)
夏沫有约
2020-07-19
2020-07-22 15:18:46
by
夏沫有约
[
QE(Pwsc
]
[已完结]
怎样计算Lindhard susceptibility and the nesting function
(6/1667)
zz11ss11zz
2020-02-09
2020-07-16 18:50:51
by
zz11ss11zz
[
QE(Pwsc
]
EPW在计算电声耦合方面要比QE更准确吗?
(8/4646)
liuxinbao
2018-07-09
2020-07-14 17:04:08
by
zz11ss11zz
[
QE(Pwsc
]
请问plumed patch qe之后为什么没有output?
10
(0/557)
共氧
2020-06-28
2020-06-28 15:32:47
by
共氧
[
QE(Pwsc
]
[已完结]
第一次运行Quantum ESPRESSO,出现error while loading shared libraries
(9/2003)
mamixian
2019-10-15
2020-06-28 10:34:54
by
mahh112
[
QE(Pwsc
]
虚拟机上安装xcrysden出错求助
(5/876)
夏沫有约
2020-06-21
2020-06-22 09:38:29
by
夏沫有约
[
QE(Pwsc
]
新手提问:利用BURAI 模拟金刚石结构硅 能带能隙怎么是0.6eV,和半导体1.12ev不一样
10
(7/1628)
sd614713
2020-02-29
2020-06-20 17:43:09
by
夏沫有约
[
QE(Pwsc
]
怎么在matdyn.modes 文件中提取本征矢量?为什么XYZ有六列
20
(1/814)
小莫2016
2020-06-17
2020-06-17 13:21:38
by
漫天飘雪
[
QE(Pwsc
]
求qe安装教程
5
(5/1095)
Jane_CC
2018-09-11
2020-06-10 20:20:28
by
夏沫有约
[
QE(Pwsc
]
Quantum Espresso 6.5
3
(8/2501)
漫天飘雪
2019-12-11
2020-05-20 15:04:48
by
漫天飘雪
[
QE(Pwsc
]
求Linear Response 方法算U值的resp_mat.f90脚本或者其他处理one site矩阵的方法
45
(7/1426)
19942013
2020-05-14
2020-05-15 11:19:14
by
19942013
[
QE(Pwsc
]
请教QE能计算toy system吗?
(2/458)
Qualiazero
2020-04-17
2020-04-21 21:08:50
by
dxcharlary
[
QE(Pwsc
]
QE输入文件求助(diamond.in ,graphite.in graphene.in)
30
(0/557)
夏沫有约
2020-04-17
2020-04-17 11:27:42
by
夏沫有约
[
QE(Pwsc
]
[已完结]
用projwfc.x跑出来的 *.pdos_tot 这样的文件中第二列dos和第三列pdos数据不同的问题
(4/1339)
竹雨_朝颜
2020-03-11
2020-03-14 10:35:08
by
竹雨_朝颜
[
QE(Pwsc
]
声子谱 振动熵 计算 收敛很慢 q点设置 ph.x
100
(4/1561)
lswzj
2020-02-05
2020-03-10 16:54:52
by
竹雨_朝颜
[
QE(Pwsc
]
[已完结]
QE计算PDOS如果用的是模守恒贋势算不了PDOS吗?还是projwfc.x要设置什么?
(4/1951)
竹雨_朝颜
2020-03-07
2020-03-09 19:04:22
by
竹雨_朝颜
[
QE(Pwsc
]
用QE计算声子谱出错,求大神帮忙,谢谢
5
(2/755)
Asdfgghwkw
2019-03-16
2020-03-02 18:48:08
by
竹雨_朝颜
[
QE(Pwsc
]
减少原胞中的原子个数
10
(0/535)
chemistryxrw
2020-01-31
2020-01-31 07:29:12
by
chemistryxrw
[
QE(Pwsc
]
[已完结]
GW能带计算案例,wannier90教程案例23
(0/1161)
currynar
2020-01-16
2020-01-16 11:35:26
by
currynar
[
QE(Pwsc
]
如何处理aimd的实验数据
(1/1075)
学点计算
2020-01-08
2020-01-08 19:32:52
by
kammury
[
QE(Pwsc
]
Quantum Espresso 6.5
(0/1448)
漫天飘雪
2019-12-11
2019-12-11 16:39:18
by
漫天飘雪
[
QE(Pwsc
]
qe在redhat系统上安装出错,机子是服务器
60
(1/716)
granular258
2019-12-03
2019-12-03 13:13:57
by
granular258
[
QE(Pwsc
]
QE计算声-电耦合过程中,ph.x计算出的.dyn1中的动力学矩阵,包含星号,请问怎么解决
5
(2/952)
laughinguo
2019-11-26
2019-11-27 07:24:22
by
wangsheng7073
[
QE(Pwsc
]
DFT计算,DOS和band structure不一致有可能是什么原因,如何修正。
(5/2514)
水月听风
2019-10-31
2019-11-05 08:50:11
by
chenweiguang
178
1/2
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