Keyword Analysis & Research: vasp kpoints

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Keyword CPC PCC Volume Score Length of keyword
vasp kpoints0.820.123095512
vasp0.430.5954534
kpoints0.70.81971677

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Keyword CPC PCC Volume Score
vasp kpoints0.740.7694814

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  • KPOINTS - VASP Wiki

    vasp.at

    https://www.vasp.at/wiki/index.php/KPOINTS

    WEBCoordinate system. When specifying coordinates in the KPOINTS file, use one of the following coordinate systems: Fractional coordinate system. The k points are linear combinations of the reciprocal lattice vectors. Use the factors as the coordinates in KPOINTS. Cartesian coordinate system.

    DA: 75 PA: 55 MOZ Rank: 53

  • Number of k points and method for smearing - VASP Wiki

    vasp.at

    https://www.vasp.at/wiki/index.php/Number_of_k_points_and_method_for_smearing

    WEBThe number of k points needed for a calculation depends critically on the necessary precision and on whether the system is metallic. Metallic systems require an order of magnitude more k points than semiconducting and insulating systems. The number of k points also depends on the smearing method in use; not all methods converge with …

    DA: 59 PA: 4 MOZ Rank: 19

  • Part 1: Introduction to VASP - VASP Wiki

    vasp.at

    https://www.vasp.at/tutorials/latest/molecules/part1/

    WEBVASP looks in the current directory for four main input files, i.e., POSCAR, INCAR, KPOINTS and POTCAR. The general format of each input file is explained in details in the linked articles that lead to the VASP Wiki, but below we will discuss the particular choices for this example.

    DA: 22 PA: 18 MOZ Rank: 77

  • KPOINTS - VASP Wiki

    vasp.at

    https://www.vasp.at/py4vasp/latest/calculation/kpoints/

    WEBContents. py4vasp Installation Quick start Calculation from_path from_file band born_effective_charge

    DA: 53 PA: 53 MOZ Rank: 57

  • K-point integration - VASP Wiki

    vasp.at

    https://www.vasp.at/wiki/index.php/K-point_integration

    WEBThe answer is: partial occupancies help to decrease the number of k-points necessary to calculate an accurate band-structure energy. This answer might be strange at first sight. What we want to calculate is, the integral over the filled parts of the bands. where is the Dirac step function.

    DA: 98 PA: 96 MOZ Rank: 13

  • k-points value in KPOINTS file for the VASP band calculation

    stackexchange.com

    https://mattermodeling.stackexchange.com/questions/4335/k-points-value-in-kpoints-file-for-the-vasp-band-calculation

    WEBFeb 12, 2021 · The "10" indicates the number of k k -points that will be calculated along each path segment. For example, the first path segment from (0.5, 0.5, 0.5) ( 0.5, 0.5, 0.5) to (0, 0, 0) ( 0, 0, 0) will contain 10 points, and similarly for all other segments.

    DA: 66 PA: 44 MOZ Rank: 59

  • KPOINTS_OPT - VASP Wiki

    vasp.at

    https://www.vasp.at/wiki/index.php/KPOINTS_OPT

    WEBRead. View source. View history. KPOINTS_OPT is an optional input file to perform an additional one-shot calculation after self-consistency is reached. The format is the same as for the KPOINTS file. VASP first performs a self-consistent calculation using the k points specified in the KPOINTS file and then performs an additional one-shot ...

    DA: 9 PA: 6 MOZ Rank: 7

  • Tutorials — VASPKIT 1.5 documentation

    vaspkit.com

    https://vaspkit.com/tutorials.html

    WEBJust type vaspkit in the terminal to launch the interactive user interface mode; vaspkit -task 102 -kpr 0.04 to generate KPOINTS file with a reciprocal space resolution of 2 π × 0.04 Å Å − 1. More details can be get by run vaspkit -help. Note that part of the functions have not been implemented yet!;

    DA: 4 PA: 6 MOZ Rank: 70

  • Introducing k-point parallelism into VASP - ScienceDirect

    sciencedirect.com

    https://www.sciencedirect.com/science/article/pii/S0010465512001142

    WEBAug 1, 2012 · On the phase 2b HECToR system, using a standard compilation of VASP 5.2, the maximum-point density possible within the queue limit of twelve hours is 2 × 2 × 2 using 96 cores, while using k-point parallelism this can be increased to 6 × 6 × 6 and scale up to 1536 cores.

    DA: 76 PA: 1 MOZ Rank: 19

  • VASP-Examples/KPOINTS Notes.md at master - GitHub

    github.com

    https://github.com/cpfpengfei/VASP-Examples/blob/master/KPOINTS%20Notes.md

    WEBKPOINTS. Simulation is done at the reciprocal space; KPOINTS useful for periodic boundary conditions for solid state materials. KPOINTS file specify the Bloch vectors that will be used to sample the first BZ. Monkhorst-Pack mode. Automatic grid generation mode by providing the numbers for the subdivisions.

    DA: 60 PA: 63 MOZ Rank: 78