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Maximally Localized Wannier Functions for ZnSb: 4x4x4 vs 6x6x6 K-Point Grids

This document outlines the procedure for obtaining maximally localized Wannier functions (MLWF) for ZnSb using Abinit. It explains the steps from stealing the relaxed structure from VASP calculations to searching for Wannier functions of interest based on their overlap with specified target functions. Key details include setting Ecut at 35 Ha, comparing the k-point grids of 4x4x4 and 6x6x6, and ensuring convergence criteria are met. The study emphasizes the importance of properly selecting the number of wannier functions and iterations to ensure accurate results.

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Maximally Localized Wannier Functions for ZnSb: 4x4x4 vs 6x6x6 K-Point Grids

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  1. Electron poor materials research group Wannier in abinit. ZnSb, 4x4x4 vs 6x6x6 kpt grids April 7. 2011

  2. Procedure • Steal relaxed structure from VASP calculation • Run Abinit to get the maximally locallized wannier functions (MLWF). • Search through the output bands for wannier functions that are located in places of interest. • This is done via an overlap with another function that has an object located at the place of interest. • Ecut = 35 Ha • 4x4x4 vs. 6x6x6 kpoint grid

  3. wannier.win num_wann 68 !SHOULD PROBABLY EQUAL THE NUMBER OF OCCUPIED BANDS !CONVERGENCE num_iter 5000 !MAXIMUM NUMBER OF TOTAL ITERATIONS num_cg_steps 20 !NUMBER OF CG STEPS BEFORE STEEPEST DESCENT conv_window 2 !>1 MEANS STOP CONVERGENCE WHEN DELTA < conv_tol conv_tol 1E-12 conv_noise_amp 10 !ADDS RANDOM NOISE AFTER CONVERGENCE AT conv_tol !AND RECONVERGES TO MAKE SURE THE MINIMUM IS REACHED !plotting wannier_plot = true wannier_plot_supercell = 2 !how far out to plot the wannier functions

  4. Contour Image of wannier in ZnSb 6 x 6 x 6 4 x 4 x 4

  5. 3cent 6 x 6 x 6 4 x 4 x 4

  6. Sb-Sb 6 x 6 x 6 4 x 4 x 4

  7. Sb-Sb 6 x 6 x 6 4 x 4 x 4 Not the same planes

  8. Zn-Sb 2.69 6 x 6 x 6 4 x 4 x 4

  9. Zn-Sb 2.69 6 x 6 x 6 4 x 4 x 4 not the same plane

  10. Zn-Sb 2.7 Å 6 x 6 x 6 4 x 4 x 4

  11. Zn-Sb 2.7 Å 6 x 6 x 6 4 x 4 x 4

  12. Zn-d’s

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