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<p class="MsoNormal" style="margin-bottom:0cm; line-height:normal"><span style="font-size:12.0pt; font-family:"Times New Roman",serif">Dear recipient,</span></p>
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<p class="MsoNormal" style="margin-bottom:0cm; line-height:normal"><span style="font-size:12.0pt; font-family:"Times New Roman",serif">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.</span></p>
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<p class="MsoNormal" style="margin-bottom:0cm; line-height:normal"><span style="font-size:12.0pt; font-family:"Times New Roman",serif">Calculations have been performed for two Bi systems with pseudopotentials <a href="https://www.quantum-espresso.org/upf_files/Bi.pbe-dn-kjpaw_psl.1.0.0.UPF" target="_blank"><span style="color:windowtext; text-decoration:none">Bi.pbe-dn-kjpaw_psl.1.0.0.UPF</span></a> and <u>Bi.pbe-d-mt.UPF</u>
using the provided run.py script. These pseudopotentials were used instead of the supplied pseudopotential as the error,</span></p>
<p class="MsoNormal" style="margin-bottom:0cm; line-height:normal"><span style="font-size:12.0pt; font-family:"Times New Roman",serif">"</span></p>
<p class="MsoNormal" style="margin-bottom:0cm; line-height:normal"><span style="font-size:12.0pt; font-family:"Times New Roman",serif"> Error in routine readpp (1):</span></p>
<p class="MsoNormal" style="margin-bottom:0cm; line-height:normal"><span style="font-size:12.0pt; font-family:"Times New Roman",serif"> file ../input/Bi_MT_PBE.UPF not readable</span></p>
<p class="MsoNormal" style="margin-bottom:0cm; line-height:normal"><span style="font-size:12.0pt; font-family:"Times New Roman",serif">", 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. </span></p>
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<p class="MsoNormal" style="margin-bottom:0cm; line-height:normal"><span style="font-size:12.0pt; font-family:"Times New Roman",serif">What ought the output for this example be?</span></p>
<p class="MsoNormal" style="margin-bottom:0cm; line-height:normal"><span style="font-size:12.0pt; font-family:"Times New Roman",serif">I have found a Z2Pack WCC plot corresponding to 'half the k<sub>z</sub>=0 plane of Bismuth' on page 82 of the Topological
Matter School Lectures, however, the surfaces of the example seem to be half the k<sub>x</sub>=0 and k<sub>x</sub>=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.</span></p>
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<p class="MsoNormal" style="margin-bottom:0cm; line-height:normal"><span style="font-size:12.0pt; font-family:"Times New Roman",serif">I attach the output of aforementioned calculations - please find attached the .win file for both Bi systems and WCC plots.
</span></p>
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<p class="MsoNormal" style="margin-bottom:0cm; line-height:normal"><span style="font-size:12.0pt; font-family:"Times New Roman",serif">Looking forward to hearing from you,</span></p>
<p class="MsoNormal" style="margin-bottom:0cm; line-height:normal"><span style="font-size:12.0pt; font-family:"Times New Roman",serif"> </span></p>
<p class="MsoNormal" style="margin-bottom:0cm; line-height:normal"><span style="font-size:12.0pt; font-family:"Times New Roman",serif">Best wishes,</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt; line-height:107%; color:black; background:white">Nathan Johnson, PhD student UK</span></p>
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