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【求助】band structures using hybrid functionals 的Kpoints问题
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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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6楼2011-03-11 00:08:47
2楼2010-12-02 00:00:21
3楼2010-12-02 08:37:51
★ ★
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
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
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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 |
4楼2010-12-04 21:15:41
