应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

Znn3bq.jpeg
小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » 【求助】band structures using hybrid functionals 的Kpoints问题
汕头大学海洋科学接受调剂
51/1返回列表
查看: 5229  |  回复: 18
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看
当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

wuli8

荣誉版主 (知名作家)

[交流] 【求助】band structures using hybrid functionals 的Kpoints问题

http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?4.6633.10
band structures using hybrid functionals have to be calculated the following way:
-) First perform a selfconsistent Hartree-Fock/HSE calculation using a conventional KPOINTS file.
-) Copy the IBZKPT file to KPOINTS, and explicitely add all desired k-points along high-symmetry lines of the BZ that are needed for the bandstructure plot. Add the points at the end of the KPOINTS file, but set the weights of these added k-points to 0.
-) Do not forget to set the number of k-points in KPOINTS correctly (to the number of the k-points used in the standard mesh PLUS the number of the k-points along the lines), such that all k-points are used for the calculations.
-) NKRED can not be used.
-) Perform a second VASP run:
It is recommended to use the Davidson algorithm, since it converges that eigen energies at the new k-points fastest. Since VASP terminates when the total energy is converged to a certain threshold, it is important to force VASP to do a minimum number of steps, so that the orbitals at the new k-points are fully converged (note: since their weight is zero, they do not contribute to the total energy).
This can be done using e.g.

ALGO = N ; NELMIN = 5 ! Davidson, minimum 5 scf-steps
IBRION = 1 ! Use simple charge mixer, since
Pulay might blow up

-) The KS-eigenvalues of the states along the high-symmetry lines are written in OUTCAR, EIGENVAL, vasprun.xml; please cut the k-points required for the bandstructure from one of these files and proceed as usual (using p4vasp or any other graphics tool you usually use to produce bandstructure-plots)

Note: A Hartee-Fock calculation can NOT be continued from an existing CHGCAR file, since the non-local exchange is not determined by the charge density but by the density matrix and/or the KS-orbitals.

以上是官方给出的解释。


我的问题是：
1、-) Copy the IBZKPT file to KPOINTS, and explicitely add all desired k-points along high-symmetry lines of the BZ that are needed for the bandstructure plot. Add the points at the end of the KPOINTS file, but set the weights of these added k-points to 0.
按照这样的方法产生的Kpoints运行后提示Kpoints错误，不能读取。
2、这一句不知所云：(to the number of the k-points used in the standard mesh PLUS the number of the k-points along the lines), 没有理解怎么回事？


请问谁用hse的方法计算过能带结构，请show一下下你的Kpoints。
谢谢。

[ Last edited by wuli8 on 2010-12-1 at 21:04 ]
回复此楼

» 收录本帖的淘帖专辑推荐

VASP 第一性原理相关文档 表界面计算 vasp光学
杂化泛函方面的研究 VASP相关 VASP报错建模问题集

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助:

» 抢金币啦！回帖就可以得到:

查看全部散金贴
1楼 2010-12-01 21:03:29
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

jghe

金虫 (著名写手)
★ ★
zzy870720z(金币+2):谢谢指教 2010-12-04 21:36:29
wuli8(金币+100):感谢。我再试一试 2010-12-04 22:51:40
Automatically generated mesh
      57
Reciprocal lattice
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      1.000000
-0.333333  0.000000  0.000000      1.000000
  0.000000  0.333333  0.000000      1.000000
  0.333333  0.333333  0.000000      1.000000
-0.333333  0.333333  0.000000      1.000000
  0.000000 -0.333333  0.000000      1.000000
  0.333333 -0.333333  0.000000      1.000000
-0.333333 -0.333333  0.000000      1.000000
  0.000000  0.000000  0.333333      1.000000
  0.333333  0.000000  0.333333      1.000000
-0.333333  0.000000  0.333333      1.000000
  0.000000  0.333333  0.333333      1.000000
  0.333333  0.333333  0.333333      1.000000
-0.333333  0.333333  0.333333      1.000000
  0.000000 -0.333333  0.333333      1.000000
  0.333333 -0.333333  0.333333      1.000000
-0.333333 -0.333333  0.333333      1.000000
  0.000000  0.000000 -0.333333      1.000000
  0.333333  0.000000 -0.333333      1.000000
-0.333333  0.000000 -0.333333      1.000000
  0.000000  0.333333 -0.333333      1.000000
  0.333333  0.333333 -0.333333      1.000000
-0.333333  0.333333 -0.333333      1.000000
  0.000000 -0.333333 -0.333333      1.000000
  0.333333 -0.333333 -0.333333      1.000000
-0.333333 -0.333333 -0.333333      1.000000  
  0.00000000  0.00000000  0.50000000       0
  0.00000000  0.00000000  0.44444444       0
  0.00000000  0.00000000  0.38888889       0
  0.00000000  0.00000000  0.33333333       0
  0.00000000  0.00000000  0.27777778       0
  0.00000000  0.00000000  0.22222222       0
  0.00000000  0.00000000  0.16666667       0
  0.00000000  0.00000000  0.11111111       0
  0.00000000  0.00000000  0.05555556       0
  0.00000000  0.00000000  0.00000000       0
  0.00000000  0.00000000  0.00000000       0
  0.05555556  0.05555556  0.00000000       0
  0.11111111  0.11111111  0.00000000       0
  0.16666667  0.16666667  0.00000000       0
  0.22222222  0.22222222  0.00000000       0
  0.27777778  0.27777778  0.00000000       0
  0.33333333  0.33333333  0.00000000       0
  0.38888889  0.38888889  0.00000000       0
  0.44444444  0.44444444  0.00000000       0
  0.50000000  0.50000000  0.00000000       0
  0.50000000  0.50000000  0.00000000       0
  0.50000000  0.50000000  0.05555556       0
  0.50000000  0.50000000  0.11111111       0
  0.50000000  0.50000000  0.16666667       0
  0.50000000  0.50000000  0.22222222       0
  0.50000000  0.50000000  0.27777778       0
  0.50000000  0.50000000  0.33333333       0
  0.50000000  0.50000000  0.38888889       0
  0.50000000  0.50000000  0.44444444       0
  0.50000000  0.50000000  0.50000000       0

例子，上半部分是Monkhorst Pack产生的K点，下面是高对称的K点，第二行总K点的数目是两部分的总和，画能带的时候只取下面高对称部分的本征值即可
赞一下(2人) 回复此楼
4楼2010-12-04 21:15:41
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 19 个回答

vimtex

银虫 (初入文坛)
show your KPOINTS instead.
赞一下 回复此楼
2楼2010-12-02 00:00:21
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

282926214

金虫 (小有名气)
引用回帖:
Originally posted by vimtex at 2010-12-02 00:00:21:
show your KPOINTS instead.

IBZKPT
是单机产生的？
赞一下 回复此楼
3楼2010-12-02 08:37:51
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

wuli8

荣誉版主 (知名作家)
我算的时候还是有提示K点设置有问题
赞一下 回复此楼
5楼2011-03-11 00:08:02
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 19 个回答
普通表情 龙 兔 虎 猫 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[考研] 273求调剂 +4 白居不易. 2026-04-09 6/300 2026-04-14 19:54 by 逆水乘风
[考研] 通信工程求调剂！！！ +4 zlb770521 2026-04-14 4/200 2026-04-14 18:19 by lbsjt
[考研] 085801电气专硕272求调剂 +14 电气李 2026-04-13 15/750 2026-04-14 14:58 by 逆水乘风
[考研] 300分求调剂 （085501机械专硕，本科扬大） +9 xu@841019 2026-04-11 10/500 2026-04-14 08:48 by 木木mumu～
[考研] 一志愿中南大学 0855 机械 286 求调剂 +11 不会吃肉 2026-04-12 11/550 2026-04-13 21:59 by bljnqdcc
[考研] B区0809 ，数一英一，290 求调剂 +3 泠潍1111 2026-04-12 4/200 2026-04-13 20:35 by 学员JpLReM
[考研] 一志愿厦大生物学332求调剂 +11 池池池池池池 2026-04-08 11/550 2026-04-13 14:10 by 科研论
[考研] 一志愿华中农微生物，288分，三年实验经历 +11 代fish 2026-04-09 11/550 2026-04-12 10:21 by Hayaay
[考研] 085410 273求调剂 +10 X1999 2026-04-09 10/500 2026-04-12 09:24 by 逆水乘风
[考研] 280求调剂 +13 wzzz王 2026-04-09 13/650 2026-04-12 00:31 by 勇攀高峰0126
[考研] 352 求调剂 +6 yzion 2026-04-11 8/400 2026-04-11 16:24 by 明月此时有
[考研] 293求调剂 +6 勇远库爱314 2026-04-08 6/300 2026-04-11 10:08 by zhq0425
[考研] 085506-求调剂-285分 +3 雷欧飞踢 2026-04-08 3/150 2026-04-11 08:37 by zhq0425
[考研] 284求调剂 +9 让我上岸吧阿西 2026-04-09 11/550 2026-04-10 19:18 by 靖jing
[考研] 求调剂 +11 翩翩一书生 2026-04-09 13/650 2026-04-10 10:27 by liuhuiying09
[考研] 314求调剂 +14 weltZeng 2026-04-09 14/700 2026-04-09 23:14 by wolf97
[考研] 材料专硕(0856) 339分求调剂 +9 哈哈哈鹅哈哈哈 2026-04-09 10/500 2026-04-09 20:01 by Orcid
[考研] 一志愿中科院105500专业总分315求调剂 +6 lallalh 2026-04-09 7/350 2026-04-09 17:51 by lallalh
[考研] 二次调剂求老师收留 +3 笑笑袁 2026-04-08 3/150 2026-04-08 23:50 by 醉在风里
[考研] 331求调剂 +5 luoxin0706. 2026-04-08 5/250 2026-04-08 22:15 by zhouyuwinner
信息提示
关闭
请填处理意见
关闭