[Wannier] bcc Fe with VASP+Wannier90

[Marcus Ekholm]

Dear all,

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.

How can we improve this? I use a Monkhorst-Pack 21x21x21 mesh for the VASP calculations and I have tried setting the number of iterations (both num_iter and dis_num_iter) to 100000 and wait for convergence. We tried different frozen windows, different numbers of steps, different k-meshes, different initial projections, but we have never been able to reproduce the Quantum Espresso results.

Has anyone tried bcc-Fe based on VASP?

Best,
Marcus Ekholm
Linköping University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20201016/92c6f7b4/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: final_state_VASP_bccFe_up
Type: application/octet-stream
Size: 1390 bytes
Desc: final_state_VASP_bccFe_up
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20201016/92c6f7b4/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: INCAR.Fe
Type: application/octet-stream
Size: 781 bytes
Desc: INCAR.Fe
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20201016/92c6f7b4/attachment-0004.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: wannier90.up.win
Type: application/octet-stream
Size: 250975 bytes
Desc: wannier90.up.win
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20201016/92c6f7b4/attachment-0005.obj>