Dear recipient,
I have Z2Pack 2.1.1 set up with first principles code as Quantum Espresso version 6.4.1 with interface to Wannier90 3.1.0. I have run calculations for Z2Pack's Bi example and would like to see how our output compares.
Calculations have been performed for two Bi systems with pseudopotentials Bi.pbe-dn-kjpaw_psl.1.0.0.UPFhttps://www.quantum-espresso.org/upf_files/Bi.pbe-dn-kjpaw_psl.1.0.0.UPF and Bi.pbe-d-mt.UPF using the provided run.py script. These pseudopotentials were used instead of the supplied pseudopotential as the error, " Error in routine readpp (1): file ../input/Bi_MT_PBE.UPF not readable ", was returned during an attempted SCF run using the pseudopotential. The values used for converge parameters were the same values as those corresponding to converge parameters in the _run.py file located in the 'surface' folder of the Z2Pack 2.1.1 distribution.
What ought the output for this example be? I have found a Z2Pack WCC plot corresponding to 'half the kz=0 plane of Bismuth' on page 82 of the Topological Matter School Lectures, however, the surfaces of the example seem to be half the kx=0 and kx=0.5 planes. With the working assumption that the allotrope of Bi corresponding to the Topological Matter School plot is the same allotrope of Bi as that for which the ionic configuration of the example corresponds to, I also performed calculations for both Bi systems using ‘surface=lambda s, t: [t, s / 2, 0]’. I am uncertain, however, that the vertical axis of the WCC plots generated by calculations on this surface would correspond to the x-axis of direct space.
I attach the output of aforementioned calculations - please find attached the .win file for both Bi systems and WCC plots.
Looking forward to hearing from you,
Best wishes, Nathan Johnson, PhD student UK