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<div>Dear Prof.. Gavin Abo</div><div><br></div><div>Thank you for your valuable advice.</div><div><br></div><div>I will try this.</div><div><br></div><div>Prasad<br></div><div><br></div>
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On Wednesday, August 1, 2018, 10:41:44 p.m. CST, Gavin Abo <gsabo@crimson.ua.edu> wrote:
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<p>Yes, or at least as far as I currently can tell, I believe
support for CYZ lattices has not been implemented for "x
supercell". <br clear="none">
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<p>I haven't tried it, but my guess is that happens for example with
any space group 38_Amm2 structures (generated by sgroup):</p>
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<p>As I have seen but not tried, a solution to the problem may have
been to convert the CYZ lattice to a primitive (P lattice) using
makeprimitive before using "x supercell" or using instead
makesupercell of the octave structeditor (section 9.29 on page 218
of the WIEN2k 18.2 usersguide [
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<div class="yiv7157800718yqt9105705035" id="yiv7157800718yqt63171"><div class="yiv7157800718moz-cite-prefix">On 8/1/2018 12:02 PM, prasad jayasena
wrote:<br clear="none">
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<div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;">Dear Wien2k developers and users</div>
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<div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;">I need to create a slab of a
lattice type CYZ (orthorombic) material of 11 atoms for work
function calculation. It has 3 layers in the unit cell. I
tried to follow the steps in the exercise sheet of last
workshop. <a rel="nofollow" shape="rect" target="_blank" href="https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Exercises.pdf">https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Exercises.pdf</a></div>
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<div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;">But when I try to run "x
supercell" with the struct file of CYZ type structure, the
program terminated with the error below.</div>
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<div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><span> Fatal Error occured:<br clear="none">
Unknown lattice type: CYZ<br clear="none">
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Program terminated.<br clear="none">
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<div>Does this mean this program does not support CYZ type
structures? Then how to proceed with my structure? <br clear="none">
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<div>I could complete the example for MgO in the above pdf.
Can someone please advice me how to do this? I am using
wien2k 17.1.<br clear="none">
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<div>Thank you</div>
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<div>Prasad<br clear="none">
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