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| [[:Category:Band structure |Band-structure calculations]] for [[:Category:Hybrid functionals |hybrid functionals]] require multiple steps. Below we give a step-by-step introduction and an example. Additionally, we provide some advice to reduce computational and human effort. | | For [[:Category:Band structure|band-structure calculations]] with [[:Category:Meta-GGA|meta-GGA functionals]], follow the same procedure as for [[Band-structure_calculation_using_hybrid_functionals|band-structure calculations using hybrid functionals]]. The reason is that a regular k mesh has to be provided in order to compute the kinetic-energy density. |
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| == Step-by-step instructions ==
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| For [[:Category:Hybrid functionals |hybrid functionals]], the Hamiltonian cannot be expressed in terms of the electronic charge density alone. Instead, the Kohn-Sham orbitals on a regular '''k''' mesh are required for any calculation within the [[Hybrid functionals: formalism|formalism of hybrid functionals]]. The regular '''k''' mesh must be supplied in the {{FILE|KPOINTS}} file. Consequently, restarting a hybrid calculation requires the {{FILE|WAVECAR}} file of the previous self-consistent-field (SCF) run. This is in contrast to [[GGA|density-functional theory]] (DFT), where the electronic charge density written to the {{FILE|CHGCAR}} file suffices to restart a DFT calculation. In order to reach convergence more quickly, it is good practice to first compute the DFT result in a SCF calculation.
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| '''Step 1 (optional):''' Run an SCF calculation to obtain a converged {{FILE|WAVECAR}} file for DFT.
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| [[:Category:Band structure |Band-structure calculations]] generally compute the Kohn-Sham orbitals and eigenenergies along a path in reciprocal space which usually connects high-symmetry points in the first Brillouin zone. Some external tools{{cite|bilbao:kvec}}{{cite|seekpath}} help to identify the high-symmetry points and '''k''' points along a high-symmetry path for materials of any symmetry.
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| '''Step 2:''' Determine the high-symmetry path along which VASP should compute the band structure.
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| There are two options to simultaneously supply a regular '''k''' mesh ''and'' '''k''' points along a high-symmetry path to VASP.
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| :;1. Provide an [[KPOINTS#Explicit_k-point_mesh|explicit list of '''k''' points]] with zero-weighted '''k''' points.
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| ::Here, the explicit list of the irreducible '''k''' points of the regular '''k''' mesh can be copied from the {{FILE|IBZKPT}} file of a previous run to the {{FILE|KPOINTS}} file. For instance, use the {{FILE|IBZKPT}} file of step 1. These irreducible '''k''' points must be weighted by their multiplicity according to the system's symmetry. Additionally, the '''k''' points along a high-symmetry path must be added to the {{FILE|KPOINTS}} file with the value of all weights set to zero.
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| :;2. Provide an additional {{FILE|KPOINTS_OPT}} file that can specify the [[KPOINTS#Band-structure_calculations|high-symmetry path in line mode]].
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| ::Generally, the {{FILE|KPOINTS}} file and the {{FILE|KPOINTS_OPT}} file accept the same format. But again, the regular '''k''' mesh needs to be supplied in the {{FILE|KPOINTS}} file and the high-symmetry path in the {{FILE|KPOINTS_OPT}} file. We therefore recommend using the [[KPOINTS#Regular_k-point_mesh|Γ-centered mesh or Monkhorst-Pack mesh]], and [[KPOINTS#Band-structure_calculations|line mode]], respectively.
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| The {{FILE|KPOINTS_OPT}} method is more convenient because it allows using the automatic generation modes for the '''k''' points. The computational cost and memory requirement can vary for the two methods due to the scaling behaviour with the number of '''k''' points.
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| '''Step 3:''' Supply a regular '''k''' mesh and '''k''' points along a high-symmetry path either using the explicit list including zero-weighted '''k''' points or using a {{FILE|KPOINTS_OPT}} file and restart the hybrid calculation from the DFT {{FILE|WAVECAR}} file.
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| == Recommendations and advice ==
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| In case a {{FILE|KPOINTS_OPT}} file is present, VASP computes the band energies for the '''k''' points of the {{FILE|KPOINTS_OPT}} file after SCF is reached within the same submitted job. Their convergence is checked independently by requiring the sum over occupied band energies not to change in two successive iterations. Hence, for the computational time, there is no advantage to restart from a converged hybrid calculation, but in principle it is possible.
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| In contrast, the method using an explicit list including zero-weighted '''k''' points computes the band energies for all '''k''' points at each SCF step. The convergence criterion considers the total energy and, thus, does not account for convergence of KS orbitals at zero-weighted '''k''' points. Taking the KS orbitals of the zero-weighted '''k''' points along the entire SCF run makes their convergence highly likely. However, restarting from a converged hybrid calculation can result in premature stopping. This can be counteracted by setting the {{TAG|NELMIN}} tag to a higher value. Especially if the hybrid calculation needs many SCF steps to reach convergence and each SCF step is very expensive when including zero-weighted '''k''' points, one may consider to restart from a converged hybrid calculation with {{TAG|NELMIN}} set to a large number. We recommend carefully checking the convergence of the band structure in this case.
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| {{NB|tip|For a band-structure calculation with an explicit list including zero-weighted '''k''' points, avoid restarting from a converged hybrid {{FILE|WAVECAR}} file.}}
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| It is possible to achieve very fine sampling along the '''k''' path with both methods, but there are some aspects to take into account. As mentioned, the computational cost and memory requirement can vary for the two methods due to the scaling with the number of '''k''' points. For the {{FILE|KPOINTS_OPT}} method, the number of '''k''' points treated simultaneously can be controlled by means of the {{TAG|KPOINTS_OPT_NKBATCH}} tag. For the explicit list including zero-weighted '''k''' points, VASP may exceed the available memory if the number of zero-weighted '''k''' points is large. In that case, split the hybrid band-structure calculation into multiple calculations. For each calculation, add part of the zero-weighted '''k''' points.
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| {{NB|tip|Make fine sampling computationally feasible using the {{TAG|KPOINTS_OPT_NKBATCH}} tag or splitting the calculation with part of the zero-weighted '''k''' points.}}
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| Let us stress a significant difference between hybrid band-structure calculations and DFT band-structure calculations. The electronic charge density suffices for density functionals to define the Hamiltonian, and no regular '''k''' mesh is required during DFT band-structure calculations. However, if no regular '''k''' mesh is provided, the electronic charge density must be fixed during the DFT band-structure calculation by setting {{TAG|ICHARG}}=11 in the {{FILE|INCAR}} file.
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| {{NB|warning| The electronic charge density must not be fixed for any hybrid calculation, i.e., never set {{TAG|ICHARG}}{{=}}11!}}
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| {{NB|tip|To understand how the two methods work in practice, try using them with a DFT calculation as if it were a hybrid calculation.}}
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| == Example of '''k''' points for hybrid band-structure calculation==
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| For instance, for cubic-diamond Si with the following {{FILE|POSCAR}} file
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| cd Si
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| 5.5
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| 0.0 0.5 0.5
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| 0.5 0.0 0.5
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| 0.5 0.5 0.0
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| Si
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| 2
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| Fractional
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| -0.125 -0.125 -0.125
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| 0.125 0.125 0.125
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| we can generate a regular k mesh using the following {{FILE|KPOINTS}} file
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| Regular k-points mesh
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| 0
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| Monkhorst-Pack method
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| 3 3 3
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| 0 0 0
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| The resulting {{FILE|IBZKPT}} file contains the following lines:
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| Automatically generated mesh
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| 4
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| Reciprocal lattice
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| 0.00000000000000 0.00000000000000 0.00000000000000 1
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| 0.33333333333334 0.00000000000000 -0.00000000000000 8
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| 0.33333333333334 0.33333333333334 -0.00000000000000 6
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| -0.33333333333334 0.33333333333334 0.00000000000000 12
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| For the explicit '''k'''-points list, copy the regular '''k''' mesh from the {{FILE|IBZKPT}} file and add, e.g., 5 '''k''' points from Γ to X with zero weight:
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| Explicit k-points list
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| 9
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| Reciprocal lattice
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| 0.00000000000000 0.00000000000000 0.00000000000000 1
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| 0.33333333333334 0.00000000000000 -0.00000000000000 8
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| 0.33333333333334 0.33333333333334 -0.00000000000000 6
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| -0.33333333333334 0.33333333333334 0.00000000000000 12
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| 0.00000000 0.00000000 0.00000000 0
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| 0.12500000 0.00000000 0.12500000 0
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| 0.25000000 0.00000000 0.25000000 0
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| 0.37500000 0.00000000 0.37500000 0
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| 0.50000000 0.00000000 0.50000000 0
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| For the {{FILE|KPOINTS_OPT}} method, the same path from Γ to X can be specified by creating the following {{FILE|KPOINTS_OPT}} file
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| k points for band structure
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| 5 ! intersections
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| line-mode
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| Fractional
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| 0.0000000000 0.0000000000 0.0000000000 Γ
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| 0.5000000000 0.0000000000 0.5000000000 X
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| And continue using the following {{FILE|KPOINTS}} file
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| Regular k-points mesh
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| 0
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| Monkhorst-Pack method
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| 3 3 3
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| 0 0 0
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| ==Related tags and articles== | | ==Related tags and articles== |
| {{FILE| KPOINTS}}, {{FILE| KPOINTS_OPT}}, [[:Category:Hybrid functionals|Hybrid functionals]] | | {{FILE| KPOINTS}}, {{FILE| KPOINTS_OPT}}, [[Band-structure calculation using hybrid functionals]] |
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| == References == | | == References == |
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| | | [[Category:Meta-GGA]][[Category:Band structure |Band structure]][[Category:Howto|Howto]] |
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| [[Category:Meta-GGA functionals |Meta-GGA functionals]][[Category:Band structure |Band structure]][[Category:Howto|Howto]] | |
