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<p class="HTMLPreformatted1"><span style="font-size: 12pt; font-family: "Times New Roman";">Dear
Prof. P. Blaha</span></p>
<p class="HTMLPreformatted1"><span style="font-size: 12pt; font-family: "Times New Roman";"> </span></p>
<p class="HTMLPreformatted1"><span style="font-size: 12pt; font-family: "Times New Roman";">I
applied successfully mbj potential with spin orbit interaction without spin-polarized in the ZrTe2 (space group 164) for
band structure calculation. And splitting of two bands is clear. But when I did
similar method for ZrTeSe </span><span style="font-size: 12pt; font-family: "Times New Roman";">(space group 156)</span><span style="font-size: 12pt; font-family: "Times New Roman";"> the band structure is strange.</span><span style="font-size: 12pt; font-family: "Times New Roman";">Without SO the band is OK.</span><span style="font-size: 12pt; font-family: "Times New Roman";"> Both structures are hexagonal. In the initialization of </span><span style="font-size: 12pt; font-family: "Times New Roman";">ZrTeSe, case.in1c produces while for ZrTe2, case.in1. According to UG this is due to inversion symmetry (page 19) and also in the page 47 " If you don’t have inversion symmetry in the original structure, you must not “add inversion” in KGEN. <br></span></p><p class="HTMLPreformatted1"><span style="font-size: 12pt; font-family: "Times New Roman";"><br></span></p><p
class="HTMLPreformatted1"><span style="font-size: 12pt; font-family: "Times New Roman";">But I use w2web for initialization, when I do x kgen in the w2web, inversion automatically is added. the question is How can I solve this problem? does the problem is due to inversion symmetry? <br></span><span style="font-size: 12pt; font-family: "Times New Roman";"> </span></p><p class="HTMLPreformatted1"><span style="font-size: 12pt; font-family: "Times New Roman";"> <br></span></p><p class="HTMLPreformatted1"><span style="font-size: 12pt; font-family: "Times New Roman";"> Best Regards</span></p><p class="HTMLPreformatted1"><span style="font-size: 12pt; font-family: "Times New Roman";"> Ghafari <br></span></p></div>
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