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Dear all,</div>
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We are trying to reproduce example 8: bcc-Fe from the tutorial (v3.1), but with VASP. However, we find that the spread of all 9 Wannier functions are quite different. In the the solutions booklet, the spread of all 5 d-orbitals are identical to the 6th decimal,
but we get differences already in the 2nd or 3rd decimal. This seems to have some implications when we later use the Wannier Hamiltonian for other purposes.
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How can we improve this? I use a <span lang="en-US">Monkhorst-Pack 21x21x21 mesh for the VASP calculations and I have tried setting
</span><span lang="en-US">the number of iterations (both num_iter and dis_num_iter) to 100000 and wait for convergence. We tried different<span lang="en-US"> frozen windows, different numbers of steps, different k-meshes, different initial projections, but
we have never been able to reproduce the Quantum Espresso results</span>.<br>
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Has anyone tried bcc-Fe based on VASP?<br>
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Best,<br>
Marcus Ekholm</div>
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Linköping University<br>
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