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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
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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 ]
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1楼 2010-12-01 21:03:29
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wuli8

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引用回帖:
Originally posted by jghe at 2011-03-14 02:37:00:
什么提示啊，我给你的就是个例子

老是有这样的提示：

| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your generating k-point grid is not commensurate to the symmetry |
| of the lattice. This can cause slow convergence with respect |
| to k-points for HF type calculations |
| suggested SOLUTIONS: |
| ) if not already the case, use automatic k-point generation |
| ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) |
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8楼2011-03-14 20:18:40
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vimtex

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show your KPOINTS instead.
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2楼2010-12-02 00:00:21
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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？
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3楼2010-12-02 08:37:51
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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
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4楼2010-12-04 21:15:41
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